Gaussian 09 GINC-KIMIK2028 CBGUSER 000296492 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.5917999999998 0 1 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1950.inp" -scrdir="/scratch/" chk=000296492.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000296492 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 12 13 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 17 10 18 11 19 12 20 15 8 8 15 16 13 14 15 11 12 13 14 21 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7887 1.3922 1.4587 1.3655 1.4532 1.3653 1.4532 1.2064 1.188 1.362 1.4567 1.4983 1.3927 1.3924 1.5 1.414 1.414 1.411 1.4112 1.0884 1.0888 1.5272 1.116 1.1171 1.1068 1.1078 1.0947 1.0937 1.0937 1.0955 1.093 1.0969 1.093 1.0955 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 8 8 15 6 13 13 14 2 2 11 3 3 10 4 4 10 9 9 11 9 9 12 5 5 7 7 7 7 17 17 23 1 1 1 16 16 25 2 2 2 27 27 28 3 3 3 30 30 31 4 4 4 33 33 34 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 15 16 16 7 14 15 15 11 12 12 10 13 13 10 14 14 11 21 21 12 22 22 7 9 9 17 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.338 119.1158 119.1203 119.2053 123.1384 117.6563 118.3792 122.2567 118.8451 118.891 120.6279 120.6297 118.6937 127.3685 111.9278 120.7009 127.3732 111.931 120.693 118.7344 122.2461 119.0191 118.741 122.2231 119.0352 118.2595 125.4902 116.2503 110.2155 108.9778 109.2238 110.8227 110.4771 107.0499 107.8087 107.8768 107.8828 112.3979 111.9915 108.7021 102.1867 110.1753 110.1909 111.6223 111.6208 110.7474 111.3956 108.7595 101.726 111.0867 111.7696 111.7257 108.7605 111.398 101.7181 111.0962 111.7259 111.7631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 11 11 11 20 20 12 12 12 15 16 8 8 16 16 8 8 8 15 15 15 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 2 2 11 11 3 3 10 10 4 4 10 10 7 7 7 23 23 23 24 24 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 18 18 18 11 11 19 19 19 12 12 20 20 20 8 8 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 11 12 27 28 29 10 13 30 31 32 10 14 33 34 35 6 6 5 9 5 9 17 23 24 17 23 24 11 21 11 21 12 22 12 22 5 7 5 7 3 13 3 13 4 14 4 14 9 21 9 21 9 22 9 22 1 25 26 1 25 26 1 25 26 91.3047 -91.269 179.9034 -61.3473 61.1488 14.2441 -166.368 38.4556 -84.3072 157.6741 -14.3026 166.3107 84.37 -38.407 -157.6145 -179.689 0.2486 179.4785 -0.5448 -0.4624 179.5142 -90.4843 31.3337 147.9674 89.4541 -148.7279 -32.0942 -1.7556 178.0192 177.2535 -2.9717 1.7719 -177.9248 -177.2367 3.0666 -88.605 91.4203 90.438 -89.5368 1.359 -177.9805 -176.1163 4.5441 -1.341 177.9975 176.1343 -4.5272 179.0902 -0.6921 -1.4756 178.7421 -179.1241 0.5824 1.4426 -178.8509 177.4902 58.7318 -63.9834 56.7721 -61.9863 175.2985 -61.7094 179.5323 56.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 210 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 35 35 35 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= 60495 LenC2= 10022 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00403 0.00482 0.00489 0.00705 0.00868 0.00952 0.00988 0.01095 0.01400 0.01826 0.01914 0.01946 0.02025 0.02062 0.02101 0.02170 0.02281 0.02385 0.02747 0.03321 0.04074 0.04342 0.05036 0.05390 0.05946 0.09088 0.09958 0.10051 0.10152 0.10496 0.10669 0.10713 0.12600 0.13907 0.15545 0.15864 0.15972 0.15985 0.15990 0.15998 0.16018 0.16030 0.16068 0.16222 0.16610 0.16704 0.20154 0.21915 0.22098 0.22534 0.23341 0.23497 0.23656 0.24321 0.24521 0.24903 0.24987 0.25150 0.25620 0.26514 0.29211 0.29502 0.30723 0.31671 0.31938 0.32423 0.32879 0.32956 0.33576 0.33952 0.34029 0.34129 0.34179 0.34270 0.34380 0.34480 0.34617 0.34817 0.34986 0.35423 0.36251 0.37598 0.38017 0.38650 0.39217 0.41269 0.43945 0.44559 0.45901 0.46507 0.48070 0.48788 0.51597 0.53448 0.54096 0.58430 0.81828 1.01421 RFO step: Lambda=-2.16103025D-07. 1 2 0.00101772 0.00000063 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.56100 2.65869 2.81289 2.64867 2.79935 2.67091 2.80370 2.38890 2.40673 2.69037 2.73266 2.80982 2.68198 2.68273 2.81442 2.69859 2.69514 2.66190 2.65711 2.06609 2.06089 2.90567 2.08437 2.07933 2.07711 2.07536 2.07885 2.08768 2.08535 2.09160 2.08225 2.07896 2.08827 2.08974 2.07911 2.00551 2.05216 1.99911 2.07368 2.11370 2.08627 1.98216 2.08641 2.02222 2.17306 2.08093 2.12508 2.07714 2.14968 2.04168 2.08761 2.10966 2.05989 2.11225 2.11160 2.09625 2.07503 2.08972 2.13568 2.05778 2.03869 2.14290 2.10158 1.94302 1.87336 1.88026 1.92000 1.91956 1.92690 1.88844 1.84734 1.85305 1.96275 1.95066 1.95387 1.83543 1.91179 1.92940 1.92308 1.93491 1.92725 1.91871 1.93780 1.82895 1.92548 1.91680 1.93400 1.93640 1.91853 1.83809 1.92136 1.92886 1.91912 2.04707 -1.10486 3.09254 -1.12433 1.00322 0.96278 -2.27793 1.09398 -1.04156 -3.13039 -1.17792 2.01983 1.03659 -1.09269 3.12397 -3.02363 -0.03063 2.75960 -0.38803 -0.23578 2.89978 -1.49831 0.60377 2.67891 1.49363 -2.68747 -0.61234 -0.01021 -3.12494 3.07537 -0.03936 0.01898 -3.12783 -3.06145 0.07493 -0.37680 2.77120 2.70565 -0.42953 -0.04882 -3.08881 3.10282 0.06284 0.01341 3.09715 -3.13850 -0.05475 -3.07730 0.03775 -0.03113 3.08392 3.09916 -0.03744 0.01381 -3.12279 3.10342 1.06934 -1.14560 1.02904 -1.00505 3.06320 -1.09704 -3.13113 0.93712 0.00001 -0.00007 -0.00007 -0.00004 -0.00008 0.00005 -0.00002 0.00007 -0.00017 0.00004 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00007 0.00007 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00017 -0.00006 -0.00002 -0.00001 0.00011 0.00002 -0.00002 -0.00006 0.00022 -0.00008 -0.00010 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00018 -0.00012 -0.00022 0.00000 -0.00005 0.00005 -0.00019 -0.00002 0.00008 -0.00006 -0.00006 0.00012 -0.00006 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00003 -0.00006 0.00005 0.00001 -0.00006 0.00001 0.00011 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00008 0.00003 -0.00004 -0.00002 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-0.00009 0.00040 -0.00005 0.00006 0.00003 0.00015 0.00007 0.00000 -0.00010 -0.00007 -0.00001 0.00008 -0.00034 0.00035 -0.00003 -0.00003 0.00002 -0.00003 -0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00008 0.00004 -0.00008 0.00004 -0.00003 -0.00024 0.00012 0.00011 0.00002 0.00002 -0.00001 -0.00008 0.00004 0.00004 -0.00003 0.00003 0.00020 0.00014 -0.00005 0.00000 -0.00018 -0.00009 0.00021 -0.00022 0.00006 0.00005 -0.00005 -0.00005 0.00002 0.00017 0.00008 -0.00008 -0.00007 -0.00010 -0.00152 -0.00098 -0.00010 0.00007 0.00002 0.00074 0.00050 -0.00028 -0.00035 -0.00020 0.00042 0.00126 0.00037 0.00035 0.00034 0.00003 0.00034 0.00055 0.00003 0.00024 -0.00028 -0.00119 -0.00123 -0.00127 -0.00088 -0.00092 -0.00096 0.00018 0.00056 -0.00037 0.00000 -0.00035 -0.00004 0.00025 0.00056 0.00052 0.00107 -0.00005 0.00050 -0.00022 0.00000 -0.00074 -0.00052 0.00068 -0.00018 0.00122 0.00035 0.00051 0.00014 0.00026 -0.00011 -0.00076 -0.00106 0.00009 -0.00021 -0.00047 -0.00039 -0.00045 -0.00022 -0.00014 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-0.00091 -0.00093 -0.00097 -0.00065 -0.00066 -0.00071 0.00014 0.00051 -0.00038 -0.00001 -0.00038 -0.00024 0.00018 0.00033 0.00018 0.00117 -0.00037 0.00063 -0.00016 0.00006 -0.00081 -0.00059 0.00075 -0.00031 0.00142 0.00035 0.00059 0.00023 0.00035 -0.00002 -0.00090 -0.00104 0.00013 -0.00001 -0.00028 -0.00030 -0.00021 -0.00015 -0.00016 -0.00008 -0.00016 -0.00018 -0.00009 3.56094 2.65849 2.81269 2.64868 2.79915 2.67106 2.80361 2.38899 2.40648 2.69070 2.73249 2.80976 2.68199 2.68276 2.81454 2.69861 2.69515 2.66189 2.65712 2.06611 2.06091 2.90574 2.08436 2.07932 2.07712 2.07534 2.07886 2.08771 2.08535 2.09165 2.08229 2.07898 2.08827 2.08978 2.07912 2.00546 2.05194 1.99929 2.07364 2.11371 2.08634 1.98212 2.08646 2.02230 2.17290 2.08080 2.12519 2.07716 2.14932 2.04198 2.08764 2.10961 2.05990 2.11223 2.11155 2.09629 2.07503 2.08970 2.13568 2.05779 2.03877 2.14284 2.10155 1.94299 1.87322 1.88037 1.92007 1.91956 1.92687 1.88846 1.84734 1.85313 1.96275 1.95060 1.95384 1.83560 1.91191 1.92928 1.92309 1.93478 1.92721 1.91889 1.93766 1.82900 1.92542 1.91673 1.93405 1.93649 1.91864 1.83812 1.92125 1.92886 1.91902 2.04719 -1.10407 3.09229 -1.12441 1.00309 0.96365 -2.27730 1.09314 -1.04236 -3.13119 -1.17884 2.01995 1.03746 -1.09181 3.12490 -3.02335 -0.03009 2.76028 -0.38829 -0.23536 2.89926 -1.49922 0.60285 2.67794 1.49298 -2.68814 -0.61304 -0.01007 -3.12442 3.07499 -0.03937 0.01860 -3.12807 -3.06126 0.07526 -0.37663 2.77237 2.70528 -0.42891 -0.04898 -3.08874 3.10201 0.06225 0.01416 3.09684 -3.13708 -0.05440 -3.07671 0.03798 -0.03078 3.08390 3.09826 -0.03849 0.01395 -3.12280 3.10314 1.06904 -1.14581 1.02889 -1.00521 3.06312 -1.09721 -3.13131 0.93702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000027 0.003343 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.310078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 12 13 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 17 10 18 11 19 12 20 15 8 8 15 16 13 14 15 11 12 13 14 21 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8844 1.4069 1.4885 1.4016 1.4814 1.4134 1.4837 1.2642 1.2736 1.4237 1.4461 1.4869 1.4192 1.4196 1.4893 1.428 1.4262 1.4086 1.4061 1.0933 1.0906 1.5376 1.103 1.1003 1.0992 1.0982 1.1001 1.1048 1.1035 1.1068 1.1019 1.1001 1.1051 1.1058 1.1002 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 11 12 8 8 15 6 13 13 14 2 2 11 3 3 10 4 4 10 9 9 11 9 9 12 5 5 7 7 7 7 17 17 23 1 1 1 16 16 25 2 2 2 27 27 28 3 3 3 30 30 31 4 4 4 33 33 34 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 15 16 16 7 14 15 15 11 12 12 10 13 13 10 14 14 11 21 21 12 22 22 7 9 9 17 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.9072 117.5801 114.5405 118.8134 121.1063 119.5344 113.5694 119.5423 115.8649 124.5074 119.2282 121.758 119.0112 123.1674 116.9798 119.6111 120.8744 118.0229 121.0228 120.9857 120.1062 118.8906 119.7319 122.3655 117.9019 116.8081 122.7793 120.4115 111.3267 107.3354 107.7312 110.0077 109.9827 110.403 108.1997 105.8449 106.1721 112.4574 111.7645 111.9483 105.1625 109.5376 110.5464 110.1842 110.8622 110.4233 109.9337 111.0277 104.7913 110.3219 109.8247 110.8102 110.9474 109.9236 105.3149 110.0858 110.5156 109.9574 -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 = -0.0001|-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|-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 18 18 10 10 10 19 19 11 11 11 20 20 12 12 12 15 16 8 8 16 16 8 8 8 15 15 15 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 2 2 11 11 3 3 10 10 4 4 10 10 7 7 7 23 23 23 24 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 10 10 18 18 18 11 11 19 19 19 12 12 20 20 20 8 8 15 15 15 15 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 11 12 27 28 29 10 13 30 31 32 10 14 33 34 35 6 6 5 9 5 9 17 23 24 17 23 24 11 21 11 21 12 22 12 22 5 7 5 7 3 13 3 13 4 14 4 14 9 21 9 21 9 22 9 22 1 25 26 1 25 26 1 25 117.2885 -63.3037 177.1894 -64.4195 57.48 55.1632 -130.516 62.6804 -59.6769 -179.3579 -67.4897 115.7277 59.392 -62.6064 178.9901 -173.2411 -1.7552 158.1133 -22.2325 -13.5091 166.1451 -85.8468 34.5937 153.4902 85.5786 -153.9809 -35.0844 -0.5849 -179.0457 176.2059 -2.2549 1.0875 -179.2114 -175.4079 4.2932 -21.5893 158.7778 155.0225 -24.6105 -2.7974 -176.9755 177.7783 3.6002 0.7681 177.4537 -179.8228 -3.1372 -176.3163 2.1629 -1.7837 176.6955 177.5691 -2.1453 0.7915 -178.9229 177.8131 61.2685 -65.6381 58.9595 -57.5852 175.5083 -62.856 -179.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.5917999999998 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.379031 0.000000 8.773405 2.954340 0.000000 9.485027 2.954282 4.962715 0.000000 4.677675 6.429516 5.472297 5.486927 0.000000 4.717348 7.152966 6.261316 6.230166 4.477592 0.000000 4.047190 6.519882 5.529604 5.511115 2.289380 2.191942 0.000000 4.875121 6.170544 5.309922 5.283917 3.509707 1.188024 1.361998 0.000000 6.281357 4.194659 3.591641 3.591392 2.409668 3.976403 2.510922 2.789102 0.000000 9.007090 1.392155 2.491576 2.491392 5.068080 5.950785 5.152790 4.902758 2.802674 0.000000 8.193119 2.437916 1.365497 3.733281 4.540121 5.493469 4.613650 4.440513 2.412469 1.414045 0.000000 8.573123 2.437871 3.733415 1.365312 4.548949 5.476090 4.602888 4.425319 2.412457 1.413968 2.432853 0.000000 6.800806 3.728075 2.300983 4.171079 3.262618 4.526772 3.347367 3.417853 1.392707 2.455154 1.410999 2.815135 0.000000 7.254878 3.728204 4.171158 2.301078 3.274732 4.505133 3.332050 3.397551 1.392351 2.455205 2.815039 1.411245 2.438885 0.000000 4.880063 5.692707 4.789053 4.789453 1.206376 3.510462 1.456669 2.431677 1.500004 4.301298 3.783517 3.783918 2.491056 2.491340 0.000000 2.683758 7.989720 6.868619 6.845569 2.736165 2.753739 1.498344 2.516202 3.881945 6.611434 6.026649 6.013879 4.691708 4.674869 2.528457 0.000000 1.788651 8.634810 7.006433 7.934646 3.363547 3.424140 2.481708 3.325447 4.612822 7.275806 6.426179 6.935114 5.045688 5.680846 3.314414 1.527215 0.000000 11.130488 1.458671 3.585141 3.584410 6.874237 8.318786 7.397050 7.258702 4.922287 2.368423 3.238565 3.238214 4.460044 4.460057 6.356667 8.803927 9.421925 0.000000 10.152738 2.706152 1.453167 5.343748 6.858777 7.301355 6.812010 6.424936 4.823779 2.949344 2.430494 4.344038 3.648592 5.129182 6.129063 8.200400 8.375963 3.291651 0.000000 10.817822 2.706485 5.343984 1.453183 6.871411 7.272241 6.795702 6.401528 4.823613 2.949435 4.344164 2.430406 5.129223 3.648655 6.129383 8.179477 9.221971 3.291521 5.328775 0.000000 6.339066 4.595036 2.469120 5.258937 3.344299 4.591841 3.419396 3.592280 2.177572 3.431998 2.159982 3.903270 1.088405 3.432191 2.726231 4.576708 4.593876 5.262740 3.903465 6.195767 0.000000 7.179463 4.595731 5.259373 2.469760 3.365652 4.552525 3.391934 3.556725 2.177351 3.432549 3.903561 2.160706 3.432452 1.088807 2.726638 4.545246 5.764863 5.263642 6.196063 3.903819 4.344515 0.000000 2.854303 8.559664 7.613802 7.216626 3.736219 2.472170 2.139660 2.673704 4.607674 7.212929 6.736197 6.518417 5.478583 5.207373 3.397744 1.116024 2.188528 9.473763 8.874510 8.510415 5.440060 4.941920 0.000000 2.895249 8.265452 7.316005 6.908494 2.398921 3.738524 2.143653 3.356919 4.094775 6.877612 6.390848 6.164646 5.055346 4.765111 2.633384 1.117123 2.184958 8.937098 8.679154 8.312741 5.020830 4.486411 1.795709 0.000000 2.374804 8.602954 6.819094 8.131445 4.091329 3.041360 2.759553 3.163199 4.836518 7.296600 6.370343 7.085242 5.067570 5.942995 3.769268 2.201262 1.106803 9.502188 8.116556 9.324226 4.532107 6.140149 2.575796 3.123878 0.000000 2.375598 8.372947 6.563402 7.899495 2.951405 4.163025 2.795674 3.796761 4.405012 7.026534 6.074755 6.810084 4.678147 5.601793 3.141488 2.196991 1.107822 9.028686 7.980075 9.188523 4.101359 5.807899 3.122343 2.532968 1.799611 0.000000 12.143743 2.000097 4.260759 4.258181 7.950131 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4.533229 0.000000 4.146181 6.670469 6.161472 5.344968 2.310428 2.258079 0.000000 4.959104 6.510436 6.482700 4.812112 3.569845 1.273584 1.423681 0.000000 6.437905 4.251555 3.711511 3.721002 2.419673 4.194204 2.547466 2.927338 0.000000 9.278170 1.406919 2.488746 2.469927 5.062537 6.408074 5.279673 5.202465 2.845248 0.000000 8.687652 2.445561 1.401616 3.761632 4.225527 6.467095 4.985578 5.201313 2.461075 1.428033 0.000000 8.596925 2.475018 3.766786 1.413384 4.831818 5.308455 4.467079 4.185243 2.443844 1.426206 2.459436 0.000000 7.304219 3.729901 2.395861 4.229586 2.834887 5.492463 3.771439 4.226664 1.419244 2.451802 1.408615 2.816887 0.000000 7.203830 3.758075 4.243218 2.417044 3.690642 4.077008 3.070040 2.901651 1.419641 2.465394 2.844570 1.406080 2.452858 0.000000 4.979267 5.733001 4.852939 4.989360 1.264152 3.580759 1.446061 2.470304 1.489327 4.328835 3.780363 3.840586 2.465071 2.574693 0.000000 2.779419 8.081829 7.382715 6.723510 2.768750 2.703433 1.486891 2.534752 3.892551 6.685687 6.296956 5.890828 4.996450 4.486949 2.534114 0.000000 1.884400 8.924293 7.889287 7.812438 3.236916 3.311955 2.497613 3.319926 4.711374 7.522103 6.945117 6.876860 5.586564 5.509637 3.311850 1.537616 0.000000 11.393547 1.488517 3.910826 3.072081 7.147158 8.384343 7.367697 7.260581 5.045335 2.441120 3.518154 3.094425 4.683013 4.384788 6.472525 8.709507 9.725991 0.000000 10.692317 2.969177 1.481352 5.436540 6.276656 8.569522 7.227089 7.342812 4.814208 3.096664 2.466075 4.448906 3.588222 5.157186 6.018618 8.519501 8.925519 4.163190 0.000000 10.348659 3.133086 5.466320 1.483655 7.091298 6.303139 6.252300 5.479957 4.688554 3.111374 4.421154 2.437373 5.057758 3.471857 5.978000 7.679554 8.617963 3.540742 5.562794 0.000000 7.053318 4.601667 2.589551 5.322459 2.523945 5.945688 4.041403 4.730640 2.183187 3.437043 2.160488 3.910005 1.093329 3.445629 2.647288 5.051192 5.417640 5.559087 3.804170 6.125989 0.000000 6.907819 4.617608 5.333579 2.596359 4.075098 3.378907 2.834778 2.389180 2.205068 3.436340 3.934505 2.145131 3.457610 1.090575 2.864687 4.158279 5.312643 5.087373 6.218459 3.629161 4.371229 0.000000 2.938225 8.603911 8.208588 6.906080 3.804246 2.354915 2.098762 2.643731 4.576758 7.239742 7.034000 6.273188 5.814964 4.880897 3.386022 1.103001 2.177482 9.148095 9.317038 7.835263 6.000148 4.314123 0.000000 2.974189 8.177863 7.329831 6.985772 2.506117 3.703665 2.101934 3.378117 4.026647 6.794780 6.325381 6.098152 5.009264 4.733320 2.636034 1.100336 2.175170 8.692303 8.585437 8.086572 4.967561 4.509718 1.809301 0.000000 2.426966 9.074009 8.186729 7.856523 3.949007 2.899723 2.799798 3.148322 5.007177 7.698180 7.204285 6.997861 5.916302 5.669547 3.776608 2.205364 1.099161 9.962923 9.087271 8.496207 5.832349 5.408676 2.535546 3.106003 0.000000 2.431025 8.708200 7.344963 7.956354 2.740321 4.093385 2.823367 3.815991 4.543221 7.317867 6.553019 6.874114 5.164452 5.572980 3.149571 2.196054 1.098231 9.575592 8.381470 8.765377 4.801720 5.590138 3.100788 2.499396 1.821166 0.000000 12.450042 2.069410 4.510373 3.867695 8.179402 9.341859 8.406965 8.235393 6.063006 3.327667 4.348021 4.050339 5.615159 5.396146 7.512648 9.771950 10.755762 1.100080 4.443547 3.996955 6.447761 6.081173 10.206646 9.778088 10.954760 10.588223 0.000000 11.270140 2.129800 3.717800 3.734532 6.889716 8.654137 7.389124 7.490446 5.041214 2.751357 3.486518 3.503032 4.568524 4.593181 6.376392 8.639825 9.677805 1.104752 4.228794 4.473566 5.323845 5.349473 9.138888 8.485605 10.031594 9.465141 1.808124 0.000000 11.165957 2.141598 4.674044 2.374215 7.179694 7.919259 7.095639 6.881142 5.000161 2.714971 3.989104 2.819628 4.951066 4.082399 6.379088 8.419368 9.539995 1.103520 5.042569 2.985465 5.926379 4.578999 8.734725 8.438749 9.751308 9.513501 1.814544 1.813578 0.000000 10.386707 3.526284 2.130130 5.638808 6.218432 8.218426 7.029565 7.044320 4.799532 3.449998 2.779888 4.626393 3.653164 5.197239 5.918473 8.326396 8.583613 4.894252 1.106826 5.603653 3.814991 6.214983 9.125095 8.512114 8.633377 8.034513 5.195330 5.105166 5.656142 0.000000 11.309693 2.269089 2.140077 4.969220 6.905716 8.801318 7.618761 7.592749 5.147591 2.866288 2.773081 4.224694 4.097280 5.192582 6.491963 8.983634 9.514234 3.410583 1.101881 4.949108 4.544100 6.202276 9.693299 9.079667 9.640146 9.067776 3.514519 3.661014 4.327747 1.812822 0.000000 11.337917 3.847338 2.058356 6.452305 6.872935 9.525381 8.062013 8.289473 5.674138 4.077308 3.336350 5.461830 4.349918 6.133729 6.780842 9.281828 9.626398 4.847972 1.100141 6.609328 4.352861 7.211570 10.135850 9.270581 9.843405 8.994265 5.012315 4.754407 5.821410 1.805907 1.812676 0.000000 10.966683 2.471699 4.970144 2.143525 7.403373 7.107902 6.856807 6.190309 4.989658 2.859534 4.152714 2.728898 5.048846 3.969135 6.387614 8.322028 9.181032 3.037098 4.832201 1.105063 6.067459 4.375222 8.591554 8.685844 9.080069 9.209681 3.292263 4.064531 2.785455 4.914754 4.093882 5.836991 0.000000 9.841337 3.806294 5.733085 2.131270 6.905209 5.641142 5.853963 4.910207 4.575876 3.522283 4.628580 2.737565 5.062047 3.429038 5.739141 7.276407 8.091668 4.481722 5.797181 1.105845 6.085712 3.474772 7.402488 7.816930 7.847419 8.280271 4.969973 5.367816 4.012711 5.629461 5.318136 6.883324 1.812019 0.000000 11.051780 3.923945 6.455638 2.067363 7.980763 6.854417 6.997602 6.159778 5.609640 4.066343 5.430901 3.329105 6.066347 4.299115 6.839755 8.367950 9.385442 3.989340 6.536588 1.100216 7.148200 4.263566 8.407756 8.773038 9.250483 9.617120 4.302919 4.948191 3.240010 6.630577 5.836239 7.551781 1.812134 1.806632 0.000000 0.6079743 0.1280091 0.1112769 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 60495 LenC2= 9968 LenP2D= 31571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1410.20879370409 -1410.28622077778 -0.077427073690 -1410.37662125614 -0.090400478357 -1409.77222492216 0.604396333980 -1410.49520450148 -0.722979579316 -1410.53679494513 -0.041590443652 -1410.54196899134 -0.005174046212 -1410.54227284444 -0.000303853097 -1410.54232395628 -0.000051111845 -1410.54233002813 -0.000006071847 -1410.54242545417 -0.000095426039 -1410.54242585228 -0.000000398116 -1410.54242556421 0.000000288073 -1410.54242595500 -0.000000390790 -1410.54242597910 -0.000000024103 -1410.54242598003 -0.000000000928 -1410.54242598021 -0.000000000181 -1410.54242598020 0.000000000016 -1410.54242598025 -0.000000000053 -1410.54242598 19 1.406347439652e+03 -6.698950102339e+03 2.191187230866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40444607e+00 -2.29362870e-01 9.66983236e-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 30 31 32 33 34 35 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035026144 0.001614195 -0.009175408 0.009791647 -0.000595681 0.006194966 0.003502780 -0.010626597 -0.000366345 0.005650689 0.009529476 -0.001606971 -0.019039741 -0.003617035 -0.067605162 -0.093657315 0.015597527 0.081513949 -0.025206970 0.002856642 -0.041685390 0.114490926 -0.015302620 -0.047114491 -0.015903067 0.001323028 -0.002313248 -0.012614898 0.001417533 0.003611500 -0.021122472 0.004458943 -0.007600344 -0.022007149 -0.000951349 -0.007386208 0.003638523 0.001425073 -0.000267833 0.003458174 -0.001511470 0.000244009 0.016664349 0.003616612 0.066819118 0.001443102 0.012708328 0.000057330 0.026848633 -0.012071926 0.007072799 0.007511533 -0.000201906 0.009683324 -0.003394763 -0.011404944 0.006253933 -0.000941697 0.012525356 0.004799171 -0.000431288 -0.002975753 0.000596822 0.000285294 0.002749222 0.000325777 0.005128990 -0.006604958 -0.001061434 0.003269724 -0.006424454 0.007734882 0.000282762 0.003659687 -0.002174396 -0.000814862 0.004342114 0.002355227 0.007681073 -0.001144346 -0.006355704 0.000519573 -0.005622280 -0.006948099 0.001536630 0.004522932 -0.007544644 0.002500106 -0.000678811 0.003015061 0.009014222 -0.002934071 0.000485270 0.007120761 -0.003600076 0.002787989 0.009413906 0.001076302 0.000239894 0.002681468 0.000497363 0.002987455 0.007725502 0.002347945 0.002427201 0.114490926 0.021598325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.58491689141 -1410.58496225754 -0.000045366127 -1410.58495878405 0.000003473489 -1410.58496274441 -0.000003960361 -1410.58496286770 -0.000000123297 -1410.58496293702 -0.000000069319 -1410.58496294029 -0.000000003271 -1410.58496294056 -0.000000000269 -1410.58496294055 0.000000000013 -1410.58496294054 0.000000000009 -1410.58496294 10 1.405048590167e+03 -6.639436261083e+03 2.162364945213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692702 -18.819058 -18.806023 -18.796622 -18.792928 -18.778533 -14.144550 -14.097481 -10.042272 -9.986105 -9.982376 -9.981089 -9.965153 -9.963098 -9.956945 -9.953494 -9.946227 -9.945640 -9.928137 -9.924217 -9.171319 -6.997226 -6.983482 -6.983088 -1.080315 -0.990909 -0.988606 -0.968280 -0.958957 -0.892745 -0.800000 -0.780757 -0.722245 -0.705470 -0.703922 -0.664196 -0.649815 -0.634683 -0.630116 -0.600447 -0.571292 -0.557504 -0.513027 -0.497804 -0.482059 -0.477327 -0.466499 -0.450910 -0.448481 -0.439304 -0.432304 -0.429485 -0.417183 -0.409895 -0.405927 -0.399256 -0.393887 -0.390218 -0.385683 -0.378026 -0.377771 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0.785488 0.830732 0.834814 0.841013 0.847852 0.854869 0.863685 0.880717 0.884585 0.897990 0.915117 0.918197 0.932335 0.935260 0.951262 0.959173 0.961236 1.000289 1.026179 1.055814 1.061873 1.075367 1.076777 1.087834 1.093909 1.102978 1.110539 1.118039 1.131462 1.143104 1.157072 1.160355 1.161674 1.178888 1.197677 1.205441 1.259798 1.330874 1.389192 1.464390 1.625082 1.668544 1.696590 1.730939 1.759580 5.901760 5.902755 5.918538 8.663007 22.254095 22.467788 22.479241 22.501893 22.516646 22.521491 22.562497 22.583728 22.596606 22.646943 22.698258 22.772840 31.293036 31.449293 41.455553 41.522844 41.528459 41.542378 41.560703 217.537995 137.017135 29.116496 29.117376 29.117474 29.117228 29.116893 22.048699 22.043862 15.956236 15.955127 15.955436 15.955229 15.957908 15.957448 15.958458 15.958469 15.958454 15.953711 15.952710 15.952915 21.398396 20.479625 20.497468 20.498033 2.497243 2.507425 2.418593 2.535814 2.648288 2.334676 1.613596 2.262688 1.881482 1.818220 2.064972 1.784250 2.008597 1.661474 1.725784 1.865771 1.646320 1.658801 1.668536 1.732452 1.717788 1.624708 1.805194 1.521465 1.687287 1.472469 1.256003 1.397339 1.212450 1.362005 1.552009 1.472384 1.412926 1.649924 1.348945 1.439937 1.632940 1.839984 1.715198 1.603594 1.508916 1.446907 1.908469 1.741070 1.821609 2.227689 2.109644 2.137280 2.294415 2.205723 2.401846 2.161674 1.939311 2.447664 2.071758 2.480821 1.947340 1.657762 2.484858 2.160931 2.052363 1.955722 2.042459 2.472182 1.754452 1.926808 1.917064 1.523912 1.461155 1.303467 1.890459 1.293832 1.457544 1.263618 1.335155 1.229115 1.723771 1.687220 1.316647 1.708067 1.288326 1.368854 1.385164 1.666144 2.035426 2.105408 1.626730 1.887106 1.259016 1.422204 1.644940 1.312086 1.958328 1.455885 1.507793 1.703278 1.523458 1.613384 1.690513 1.932982 2.187302 1.653879 1.720765 1.722183 1.909861 1.934897 1.950337 1.922072 2.014492 1.683363 1.937334 2.022316 2.301916 1.967969 2.589696 2.507480 1.763408 2.070658 2.766331 2.044240 2.099849 1.920173 1.824078 1.931845 2.219260 2.012934 2.016553 2.672246 2.297269 2.966384 2.452624 2.401371 2.445709 2.580564 2.368318 2.782194 2.588118 2.319800 2.805144 2.944419 2.587624 2.541939 2.788595 2.368896 2.613894 2.570665 2.693882 2.588932 2.688040 2.951050 2.644544 2.833637 2.902139 2.797106 3.009882 2.707598 2.700969 2.863489 2.881570 2.699137 2.927895 2.795593 2.732912 2.976855 2.797376 2.690243 2.727421 2.724838 2.911009 2.671116 2.958833 2.838865 2.827399 2.814223 2.824792 2.891539 2.768018 2.688427 2.836979 2.749726 3.111690 3.197868 2.949422 3.072495 3.663962 4.887769 5.190320 5.385344 5.430833 5.455846 16.519443 16.531322 16.559866 34.765973 57.407808 57.409158 57.409228 57.392017 57.391302 57.392687 57.408121 57.381541 57.405910 57.389500 57.400336 57.384206 80.079735 80.070419 105.846505 105.843837 105.843358 105.840883 105.840303 561.720729 1.405048590167D+03 PT10176.500S 2018-04-22T14:38:37.000+02:00 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 35 Cl O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.002325 -0.303451 -0.254243 -0.253553 -0.155122 -0.183014 -0.166179 0.082353 0.458922 -0.005351 0.273337 0.272175 -0.550676 -0.545775 0.099384 -0.355332 -0.604934 -0.529993 -0.510979 -0.510857 0.266197 0.268251 0.267450 0.272105 0.278762 0.288132 0.239330 0.228768 0.229020 0.250883 0.218504 0.232036 0.218485 0.250770 0.232271 0.00000 -18.77853 -14.14455 -14.09748 -10.04227 -9.98610 -9.98238 -9.98109 -9.96515 -9.96310 -9.95695 -9.95349 -9.94623 -9.94564 -9.92814 -9.92422 -9.17132 -6.99723 -6.98348 -6.98309 -1.08031 -0.99091 -0.98861 -0.96828 -0.95896 -0.89274 -0.80000 -0.78076 -0.72224 -0.70547 -0.70392 -0.66420 -0.64981 -0.63468 -0.63012 -0.60045 -0.57129 -0.55750 -0.51303 -0.49780 -0.48206 -0.47733 -0.46650 -0.45091 -0.44848 -0.43930 -0.43230 -0.42949 -0.41718 -0.40990 -0.40593 -0.39926 -0.39389 -0.39022 -0.38568 -0.37803 -0.37777 -0.37077 -0.35929 -0.35032 -0.34785 -0.34193 -0.32066 -0.31411 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1.07678 1.08783 1.09391 1.10298 1.11054 1.11804 1.13146 1.14310 1.15707 1.16035 1.16167 1.17889 1.19768 1.20544 1.25980 1.33087 1.38919 1.46439 1.62508 1.66854 1.69659 1.73094 1.75958 5.90176 5.90276 5.91854 8.66301 22.25410 22.46779 22.47924 22.50189 22.51665 22.52149 22.56250 22.58373 22.59661 22.64694 22.69826 22.77284 31.29304 31.44929 41.45555 41.52284 41.52846 41.54238 41.56070 217.53800 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69270 -18.81906 -18.80602 -18.79662 -18.79293 -18.77853 -14.14455 -14.09748 -10.04227 -9.98610 -9.98238 -9.98109 -9.96515 -9.96310 -9.95695 -9.95349 -9.94623 -9.94564 -9.92814 -9.92422 -9.17132 -6.99723 -6.98348 -6.98309 -1.08031 -0.99091 -0.98861 -0.96828 -0.95896 -0.89274 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97403 1.01222 1.08368 0.92725 1.78471 1.80288 1.79974 0.22911 0.22770 0.22792 0.68948 0.92077 0.88105 0.62755 0.97697 0.91321 1.13231 0.85943 0.93775 0.91916 0.98611 1.30671 1.13698 0.21557 0.43541 0.37446 1.13232 0.85941 0.94260 0.90600 1.19214 1.08855 1.14820 0.33598 0.30291 0.37416 1.13234 0.85941 0.94054 0.91941 1.24290 1.09794 1.08398 0.38480 0.32227 0.32185 1.13254 0.85913 0.97608 0.87125 1.27887 1.07751 1.01104 0.39852 0.28576 0.33522 1.13273 0.85887 0.99230 0.92867 1.13917 1.01660 1.13924 0.31142 0.30439 0.39521 1.15951 0.83061 0.85033 0.74504 0.97980 1.00335 1.00799 0.18400 0.19241 0.23856 1.16057 0.82947 0.96857 0.87353 1.05598 0.79251 0.81530 0.14457 0.10596 0.17815 1.17430 0.81393 0.75112 0.43916 0.87546 0.92995 0.81786 -0.08521 -0.31861 0.23637 1.17440 0.81389 0.76316 0.35773 0.76333 0.94157 0.83751 -0.00339 0.06694 0.22272 1.17442 0.81388 0.76587 0.35398 0.91687 0.80114 0.82321 -0.10522 -0.00574 0.20702 1.17441 0.81388 0.76417 0.34543 0.91251 0.79508 0.83627 -0.09077 -0.02896 0.22368 1.17435 0.81394 0.74890 0.60918 0.90823 0.94846 0.76724 0.16151 0.17776 0.21766 1.17435 0.81389 0.75032 0.58856 0.91145 0.94679 0.76622 0.14212 0.14852 0.22060 1.17457 0.81386 0.79443 0.28679 0.91088 0.80478 0.75769 0.06310 0.06612 0.14402 1.17430 0.81425 0.73782 0.61607 0.75089 0.96788 0.92551 0.03256 0.15180 0.15834 1.17445 0.81414 0.73515 0.76833 0.70842 0.96454 0.91572 0.06938 0.23927 0.18723 1.17438 0.81430 0.74778 0.70153 0.89244 0.93254 0.79796 0.16580 0.17382 0.12342 1.17438 0.81431 0.74852 0.69421 0.85679 0.96254 0.80730 0.14464 0.19379 0.12611 1.17438 0.81430 0.74695 0.69797 0.91321 0.96917 0.74287 0.17673 0.19675 0.09406 0.50579 0.19991 0.50850 0.21556 0.50402 0.22877 0.50577 0.22558 0.50905 0.21115 0.50785 0.19042 0.51374 0.25388 0.51194 0.25136 0.50847 0.22854 0.51263 0.26999 0.50833 0.23033 0.51368 0.25139 0.51031 0.24235 0.51215 0.25686 0.51353 0.25112 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 35 Cl O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.046120 -0.303883 -0.282282 -0.305428 -0.225916 -0.218608 -0.191602 0.075372 0.365666 0.062144 0.254574 0.254303 -0.527215 -0.462823 0.183756 -0.329426 -0.576632 -0.523956 -0.522577 -0.526381 0.294299 0.275938 0.267208 0.268649 0.279807 0.301729 0.232381 0.236696 0.262989 0.217377 0.261345 0.234930 0.247347 0.230994 0.235348 0.00000 2.36892786e+00 1.57988148e-01 5.68957667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0212 0.4016 1.4461 6.2054 -125.4083 -127.6282 -122.5586 2.1427 1.8553 -7.9044 -0.2099 -2.4298 2.6397 2.1427 1.8553 -7.9044 422.5227 1.4380 -0.4175 95.6367 5.9681 10.3183 73.0806 6.8447 18.6841 19.5367 -10147.0085 -1814.4744 -500.1232 305.0566 -351.6998 274.8562 -161.8312 -213.1909 -113.7662 -1831.1120 -1608.2543 -395.1482 -111.1292 29.7215 106.9333 0 -1410.5849629 7.358E-9 3.486E-5 -0.156049,-1.8065321,1.9625811,1.5930296,1.3793535,-5.8767588 C01 [X(C12H15Cl1N2O5)] 2.3689279 0.1579881 0.5689577 @ -0.000012169 0.000009123 -0.000004156 -0.000024429 -0.000009426 -0.000029501 0.000078283 0.000025256 0.000007177 0.000044394 0.000022748 0.000001333 -0.000017702 -0.000041083 -0.000062430 0.000120792 -0.000113396 -0.000034851 -0.000018041 -0.000007588 -0.000025911 -0.000074032 0.000142122 0.000045502 0.000026547 0.000016118 0.000006097 0.000048488 -0.000032377 0.000015942 0.000016288 -0.000043029 -0.000002307 -0.000046552 -0.000018791 0.000041057 -0.000014590 0.000003868 0.000011768 0.000016481 0.000014577 -0.000040870 -0.000024090 0.000033068 0.000105773 -0.000031355 -0.000026462 -0.000028191 0.000016650 -0.000025312 0.000012731 -0.000043857 -0.000051048 0.000047047 -0.000094475 0.000019136 -0.000028301 0.000003204 0.000006557 -0.000054004 -0.000000869 -0.000005009 -0.000005742 -0.000018515 0.000004849 0.000010863 0.000020091 0.000008720 -0.000001229 0.000000208 0.000012978 -0.000002534 -0.000000416 0.000000807 0.000001854 0.000000538 0.000015433 -0.000001224 0.000001409 0.000017522 -0.000004497 -0.000000088 0.000005284 -0.000008568 -0.000002416 0.000006269 0.000013371 0.000010348 -0.000002861 0.000003604 0.000012637 0.000014947 -0.000017801 0.000006535 -0.000004147 -0.000001376 0.000000737 0.000004450 0.000009573 0.000003536 -0.000001541 0.000013718 -0.000003569 -0.000001764 0.000006082 287.5917999999998 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296492 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H15ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.5917999999998 0 1 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3410.inp" -scrdir="/scratch/" chk=000296492-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296492 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000138 0.000055 0.040739 0.013513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.381888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.4378046717 238 552 238 79 79 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 35 35 35 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 0 287.5917999999998 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.684954 0.000000 9.589275 2.882935 0.000000 9.472916 2.892097 4.956165 0.000000 4.688093 6.424716 5.019479 6.064697 0.000000 4.651712 7.675746 7.747669 5.740210 4.533229 0.000000 4.146182 6.670469 6.161472 5.344968 2.310428 2.258078 0.000000 4.959104 6.510436 6.482700 4.812113 3.569845 1.273584 1.423681 0.000000 6.437905 4.251555 3.711511 3.721002 2.419674 4.194203 2.547465 2.927338 0.000000 9.278170 1.406919 2.488746 2.469927 5.062536 6.408073 5.279672 5.202465 2.845247 0.000000 8.687652 2.445562 1.401616 3.761632 4.225526 6.467095 4.985577 5.201313 2.461074 1.428033 0.000000 8.596924 2.475019 3.766787 1.413384 4.831817 5.308454 4.467078 4.185243 2.443843 1.426206 2.459437 0.000000 7.304219 3.729901 2.395861 4.229586 2.834887 5.492462 3.771439 4.226664 1.419244 2.451802 1.408615 2.816887 0.000000 7.203829 3.758075 4.243219 2.417045 3.690642 4.077007 3.070039 2.901651 1.419641 2.465394 2.844570 1.406080 2.452858 0.000000 4.979267 5.733002 4.852940 4.989360 1.264151 3.580759 1.446060 2.470304 1.489328 4.328835 3.780363 3.840586 2.465071 2.574693 0.000000 2.779420 8.081829 7.382716 6.723510 2.768750 2.703432 1.486892 2.534752 3.892551 6.685686 6.296956 5.890828 4.996450 4.486948 2.534114 0.000000 1.884400 8.924293 7.889287 7.812438 3.236916 3.311955 2.497613 3.319925 4.711374 7.522103 6.945117 6.876860 5.586564 5.509636 3.311849 1.537616 0.000000 11.393547 1.488517 3.910826 3.072080 7.147157 8.384342 7.367696 7.260581 5.045335 2.441120 3.518154 3.094425 4.683013 4.384788 6.472526 8.709506 9.725991 0.000000 10.692316 2.969177 1.481352 5.436540 6.276656 8.569521 7.227088 7.342812 4.814208 3.096665 2.466076 4.448906 3.588222 5.157186 6.018618 8.519501 8.925519 4.163191 0.000000 10.348659 3.133086 5.466320 1.483655 7.091298 6.303138 6.252300 5.479957 4.688554 3.111373 4.421155 2.437373 5.057758 3.471857 5.978001 7.679553 8.617963 3.540741 5.562794 0.000000 7.053318 4.601666 2.589552 5.322459 2.523945 5.945687 4.041402 4.730639 2.183186 3.437043 2.160487 3.910005 1.093329 3.445629 2.647288 5.051192 5.417640 5.559086 3.804170 6.125989 0.000000 6.907819 4.617608 5.333579 2.596359 4.075098 3.378906 2.834777 2.389180 2.205068 3.436340 3.934505 2.145130 3.457610 1.090575 2.864687 4.158278 5.312643 5.087373 6.218459 3.629161 4.371229 0.000000 2.938225 8.603912 8.208589 6.906080 3.804246 2.354914 2.098763 2.643731 4.576759 7.239742 7.034000 6.273188 5.814965 4.880897 3.386023 1.103001 2.177482 9.148095 9.317038 7.835263 6.000148 4.314124 0.000000 2.974189 8.177863 7.329831 6.985772 2.506116 3.703665 2.101934 3.378117 4.026647 6.794780 6.325380 6.098151 5.009264 4.733319 2.636034 1.100336 2.175171 8.692302 8.585437 8.086572 4.967560 4.509717 1.809302 0.000000 2.426966 9.074009 8.186729 7.856524 3.949007 2.899723 2.799799 3.148322 5.007177 7.698181 7.204286 6.997861 5.916302 5.669547 3.776608 2.205364 1.099161 9.962923 9.087271 8.496208 5.832349 5.408676 2.535546 3.106003 0.000000 2.431025 8.708201 7.344964 7.956354 2.740321 4.093385 2.823367 3.815991 4.543222 7.317867 6.553019 6.874114 5.164452 5.572980 3.149570 2.196055 1.098230 9.575593 8.381471 8.765377 4.801720 5.590138 3.100788 2.499397 1.821165 0.000000 12.450043 2.069410 4.510373 3.867695 8.179402 9.341859 8.406965 8.235394 6.063006 3.327667 4.348021 4.050340 5.615159 5.396147 7.512649 9.771950 10.755762 1.100081 4.443547 3.996955 6.447761 6.081174 10.206646 9.778088 10.954761 10.588224 0.000000 11.270139 2.129799 3.717799 3.734531 6.889716 8.654135 7.389123 7.490446 5.041213 2.751356 3.486517 3.503032 4.568523 4.593181 6.376392 8.639824 9.677805 1.104752 4.228794 4.473566 5.323845 5.349473 9.138888 8.485604 10.031594 9.465140 1.808125 0.000000 11.165957 2.141598 4.674044 2.374215 7.179694 7.919258 7.095639 6.881142 5.000162 2.714971 3.989105 2.819629 4.951066 4.082400 6.379088 8.419368 9.539995 1.103520 5.042570 2.985466 5.926379 4.578999 8.734725 8.438749 9.751309 9.513501 1.814544 1.813577 0.000000 10.386707 3.526284 2.130129 5.638808 6.218432 8.218426 7.029564 7.044320 4.799532 3.449998 2.779888 4.626394 3.653164 5.197240 5.918473 8.326396 8.583612 4.894252 1.106825 5.603654 3.814990 6.214983 9.125095 8.512113 8.633378 8.034513 5.195330 5.105166 5.656142 0.000000 11.309693 2.269089 2.140076 4.969220 6.905716 8.801317 7.618761 7.592750 5.147591 2.866289 2.773082 4.224694 4.097280 5.192582 6.491963 8.983634 9.514234 3.410583 1.101881 4.949108 4.544100 6.202276 9.693299 9.079667 9.640147 9.067776 3.514519 3.661014 4.327747 1.812821 0.000000 11.337917 3.847338 2.058356 6.452305 6.872935 9.525380 8.062012 8.289473 5.674138 4.077308 3.336350 5.461831 4.349918 6.133729 6.780842 9.281828 9.626397 4.847973 1.100141 6.609329 4.352861 7.211570 10.135850 9.270580 9.843405 8.994265 5.012316 4.754407 5.821411 1.805906 1.812677 0.000000 10.966683 2.471699 4.970143 2.143524 7.403373 7.107901 6.856806 6.190310 4.989658 2.859534 4.152715 2.728899 5.048846 3.969135 6.387614 8.322028 9.181032 3.037098 4.832201 1.105063 6.067459 4.375222 8.591554 8.685843 9.080069 9.209681 3.292263 4.064531 2.785455 4.914754 4.093882 5.836992 0.000000 9.841337 3.806294 5.733085 2.131270 6.905209 5.641141 5.853962 4.910208 4.575875 3.522283 4.628580 2.737565 5.062047 3.429038 5.739141 7.276407 8.091668 4.481722 5.797180 1.105845 6.085712 3.474772 7.402488 7.816929 7.847419 8.280271 4.969973 5.367815 4.012712 5.629461 5.318136 6.883324 1.812019 0.000000 11.051780 3.923945 6.455638 2.067363 7.980763 6.854416 6.997602 6.159779 5.609640 4.066343 5.430902 3.329106 6.066347 4.299116 6.839755 8.367950 9.385442 3.989340 6.536588 1.100216 7.148200 4.263566 8.407756 8.773038 9.250483 9.617120 4.302919 4.948192 3.240010 6.630577 5.836240 7.551782 1.812134 1.806632 0.000000 C12H15ClN2O5 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 0 287.5917999999998 AuxInfo=1/0/N:19,20,18,17,16,13,14,9,11,12,10,15,1,8,7,5,6,3,4,2/E:(1,2)(6,7)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:35ClOOOO1O1NN2C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;;s2;s3s10;s4s10;s9s11;s9s12;s5s7s9;s7;s1s16;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6079743 0.1280091 0.1112769 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= 60495 LenC2= 9968 LenP2D= 31571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1410.23034132512 -1409.48743801909 0.742903306021 -1409.80077404190 -0.313336022807 -1407.99724972100 1.803524320906 -1410.49917956846 -2.501929847460 -1410.49939214135 -0.000212572892 -1410.58078369640 -0.081391555055 -1410.58370014849 -0.002916452092 -1410.58469249226 -0.000992343766 -1410.58476694189 -0.000074449628 -1410.58477874507 -0.000011803180 -1410.58478218889 -0.000003443819 -1410.58497619167 -0.000194002780 -1410.58497560343 0.000000588234 -1410.58497632468 -0.000000721247 -1410.58497649038 -0.000000165704 -1410.58497671973 -0.000000229347 -1410.58497672223 -0.000000002498 -1410.58497672274 -0.000000000515 -1410.58497672274 0.000000000000 -1410.58497672283 -0.000000000087 -1410.58497672 21 1.405048662465e+03 -6.639436624908e+03 2.162365181049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295789. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.97D+02 9.95D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.98D+02 4.49D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.78D+00 1.09D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.41D-03 4.01D-03. 84 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.74D-07 4.26D-05. 10 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.36D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.34D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.473 -2.439 184.362 5.686 5.457 107.020 458.931 0.343 421.280 18.443 41.267 188.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2705.500S 2018-04-22T14:50:04.000+02:00 -100.69269 -18.81907 -18.80602 -18.79661 -18.79293 -18.77854 -14.14456 -14.09749 -10.04227 -9.98609 -9.98237 -9.98109 -9.96515 -9.96310 -9.95695 -9.95349 -9.94622 -9.94564 -9.92813 -9.92422 -9.17131 -6.99722 -6.98347 -6.98308 -1.08032 -0.99091 -0.98860 -0.96828 -0.95895 -0.89275 -0.80001 -0.78076 -0.72224 -0.70547 -0.70392 -0.66420 -0.64982 -0.63468 -0.63011 -0.60044 -0.57129 -0.55750 -0.51303 -0.49781 -0.48206 -0.47733 -0.46650 -0.45091 -0.44848 -0.43930 -0.43230 -0.42948 -0.41718 -0.40989 -0.40593 -0.39926 -0.39389 -0.39022 -0.38568 -0.37802 -0.37777 -0.37077 -0.35929 -0.35031 -0.34786 -0.34192 -0.32066 -0.31410 -0.29703 -0.27674 -0.27269 -0.25699 -0.25650 -0.25616 -0.24916 -0.23770 -0.22265 -0.21834 -0.20966 -0.14036 -0.09686 -0.05087 -0.03333 -0.01924 0.00963 0.03898 0.04637 0.06560 0.07474 0.08273 0.09106 0.09397 0.09963 0.11120 0.11695 0.12094 0.13356 0.13793 0.14114 0.14592 0.15299 0.15701 0.16011 0.16566 0.17193 0.17498 0.17557 0.18351 0.18797 0.19500 0.20224 0.20745 0.21582 0.22079 0.22694 0.22978 0.23315 0.24906 0.25470 0.26034 0.26926 0.27337 0.28096 0.28454 0.29570 0.29637 0.30249 0.30415 0.31525 0.33027 0.34158 0.34795 0.35322 0.36015 0.36605 0.37098 0.37853 0.39110 0.40260 0.41104 0.41775 0.44234 0.44607 0.45060 0.47009 0.47207 0.49120 0.49589 0.50638 0.52165 0.54248 0.55656 0.57127 0.57984 0.58210 0.59784 0.60854 0.61770 0.62712 0.66198 0.66508 0.68320 0.70662 0.70991 0.73517 0.74013 0.74216 0.76149 0.78034 0.78551 0.83074 0.83484 0.84100 0.84786 0.85485 0.86370 0.88072 0.88460 0.89799 0.91512 0.91821 0.93233 0.93527 0.95128 0.95918 0.96123 1.00030 1.02619 1.05582 1.06189 1.07537 1.07677 1.08784 1.09392 1.10302 1.11055 1.11806 1.13146 1.14308 1.15708 1.16034 1.16168 1.17891 1.19770 1.20546 1.25979 1.33088 1.38923 1.46441 1.62508 1.66856 1.69661 1.73096 1.75958 5.90182 5.90274 5.91854 8.66302 22.25410 22.46779 22.47924 22.50189 22.51664 22.52149 22.56250 22.58373 22.59661 22.64695 22.69826 22.77284 31.29302 31.44929 41.45554 41.52285 41.52846 41.54238 41.56071 217.53801 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 35 Cl O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.046116 -0.303973 -0.282294 -0.305383 -0.225861 -0.218597 -0.191588 0.075345 0.365842 0.062637 0.254306 0.254211 -0.527459 -0.462786 0.183639 -0.329395 -0.576614 -0.524003 -0.522550 -0.526450 0.294430 0.275888 0.267192 0.268651 0.279808 0.301709 0.232391 0.236694 0.262971 0.217383 0.261329 0.234933 0.247347 0.231008 0.235354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O O N N C C C C C C C C C C C C -0.046116 -0.303973 -0.282294 -0.305383 -0.225861 -0.218597 -0.191588 0.075345 0.365842 0.062637 0.254306 0.254211 -0.233029 -0.186898 0.183639 0.206449 0.004903 0.208053 0.191096 0.187259 0.00000 2.37391598e+00 4.19050181e-01 3.85484609e-01 2.79472741e+02 -2.43890127e+00 1.84361910e+02 5.68587431e+00 5.45718807e+00 1.07020480e+02 -6.2513 -0.0008 0.0005 0.0016 2.6115 7.5079 23.2522 27.6144 35.3767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1758 27.5704 35.3277 55.7999 73.6680 78.1922 80.4947 94.9927 107.3239 122.5706 127.5232 149.4209 159.3420 170.3884 176.0745 190.8719 201.1868 224.9259 242.5605 254.9576 283.8291 314.5993 324.2045 350.1380 368.4132 389.8355 424.2314 443.6213 473.8436 517.7374 539.3600 570.4482 605.3903 627.9995 689.0967 692.8021 737.4640 741.9078 771.6311 786.5870 822.5794 863.5877 879.0344 893.8853 912.7826 930.2978 940.8749 1012.1750 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