Gaussian 09 GINC-KIMIK2022 CBGUSER 000242759 EM64L-G09RevD.01 16-Jan-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 303.0533999999998 0 1 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18904.inp" -scrdir="/scratch/" chk=000242759.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 000242759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 17 17 18 19 20 20 20 15 16 7 11 7 12 11 12 8 9 21 22 23 24 25 26 11 12 13 14 27 15 16 18 19 18 19 20 28 29 30 31 32 1.7209 1.7239 1.4547 1.3803 1.4461 1.3885 1.2037 1.2018 1.5116 1.5129 1.1041 1.104 1.0954 1.098 1.0997 1.0996 1.487 1.4822 1.3478 1.4639 1.1077 1.4077 1.4067 1.392 1.3915 1.406 1.4067 1.4889 1.0911 1.0914 1.1002 1.0993 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 3 4 4 8 7 7 7 21 21 22 7 7 7 24 24 25 11 11 12 3 3 5 4 4 6 10 10 14 13 13 15 1 1 14 2 2 14 18 18 19 15 15 17 16 16 17 17 17 17 30 30 31 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 12 4 8 9 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 5 10 10 6 10 10 14 27 27 15 16 16 14 18 18 14 19 19 19 20 20 17 28 28 17 29 29 30 31 32 31 32 32 121.1235 121.7887 108.1215 105.1345 109.6748 105.5243 110.2001 117.7071 110.7151 110.7376 112.8007 106.6629 107.7975 107.8735 112.6315 111.0011 111.1043 106.9629 107.0025 107.8907 116.4608 118.8617 124.5586 116.7169 116.1833 127.0916 115.7062 115.5073 128.7089 126.4257 118.9994 114.575 120.1343 123.4241 116.4367 118.5985 118.8535 122.545 118.9503 118.5135 122.5259 119.448 120.5227 120.0262 119.4931 120.1457 120.3598 119.5454 120.1944 120.2525 112.3455 113.017 110.6469 106.8892 106.7788 106.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 7 7 12 12 12 7 7 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 12 12 13 13 11 11 13 13 11 11 12 12 10 10 27 27 13 13 16 16 13 13 15 15 1 1 14 14 2 2 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 19 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 11 11 7 7 7 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 4 8 9 5 10 3 8 9 6 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 5 3 5 4 6 4 6 14 27 14 27 15 16 15 16 1 18 1 18 2 19 2 19 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 30 31 32 30 31 32 44.2071 156.5561 -75.9824 168.805 -12.161 -44.1564 -156.2439 75.7034 -171.1091 11.8118 -114.1444 3.9534 124.9614 0.0314 118.1292 -120.8627 123.4444 -118.4577 2.5503 59.3174 179.2266 -60.7151 -59.5982 60.311 -179.6307 179.381 -60.7098 59.3485 -23.5483 155.37 160.2337 -20.848 23.7227 -152.9042 -160.2997 23.0735 -179.1038 0.8976 5.008 -174.9906 -131.2208 49.6102 48.7778 -130.3912 0.9805 -179.6601 -179.7941 -0.4347 0.1914 179.0037 -179.006 -0.1937 179.8069 0.2358 0.4491 -179.122 179.6085 -1.3994 0.7912 179.7833 0.1651 179.7352 -179.1879 0.3822 -0.765 -179.7564 178.5913 -0.4002 -140.37 -19.312 100.3927 40.2807 161.3387 -78.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 10026 LenP2D= 31590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.74D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00321 0.00664 0.00912 0.01300 0.01515 0.01578 0.01724 0.01740 0.01857 0.02020 0.02064 0.02096 0.02100 0.02119 0.02147 0.02238 0.03006 0.04381 0.04799 0.05181 0.05685 0.05781 0.05877 0.05923 0.05974 0.07193 0.07357 0.08993 0.09690 0.14333 0.15900 0.15963 0.15998 0.16000 0.16000 0.16011 0.16015 0.16019 0.16045 0.16113 0.16137 0.16285 0.18849 0.20734 0.23119 0.23410 0.23549 0.23901 0.24020 0.24880 0.24950 0.25009 0.25074 0.25534 0.26082 0.28302 0.31444 0.31860 0.32827 0.32887 0.33213 0.33271 0.33323 0.33355 0.33540 0.33665 0.33725 0.33741 0.33768 0.33955 0.34072 0.34320 0.34639 0.34678 0.35469 0.35819 0.37434 0.38239 0.41584 0.43432 0.44621 0.45212 0.45671 0.47211 0.49268 0.53023 0.59318 0.87356 1.03459 RFO step: Lambda=-8.43837422D-07. 1 2 3 0.00202161 0.00000308 0.00000000 0.00000352 0.00000262 0.00000262 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.44526 3.44509 2.82444 2.65798 2.81199 2.67228 2.35470 2.35075 2.87310 2.89794 2.08105 2.08266 2.08307 2.08583 2.08385 2.08348 2.84533 2.83032 2.59455 2.78354 2.07967 2.68915 2.69038 2.65141 2.65093 2.67702 2.68074 2.86437 2.06666 2.06711 2.08625 2.08427 2.09172 2.06925 2.07519 1.91978 1.84520 1.91572 1.84915 1.92231 2.00870 1.91722 1.91783 1.91578 1.90279 1.90193 1.90811 1.94908 1.90961 1.91236 1.89114 1.89771 1.90333 2.09045 2.03240 2.15294 2.08116 2.02400 2.17753 2.07270 2.01734 2.18941 2.25619 2.00663 2.02021 2.08515 2.19362 2.00152 2.06517 2.05651 2.16102 2.10049 2.03344 2.14770 2.06676 2.11163 2.10473 2.08805 2.09149 2.10363 2.10035 2.08554 2.09728 1.94588 1.94779 1.93042 1.88876 1.87159 1.87623 0.83030 2.81939 -1.28743 2.88728 -0.28629 -0.83310 -2.81965 1.28070 -2.94069 0.28868 -1.02260 1.07069 -3.11354 1.01485 3.10814 -1.07610 -3.13986 -1.04657 1.05238 1.07109 -3.11848 -1.03259 -1.04513 1.04849 3.13438 -3.13362 -1.04000 1.04589 -0.30444 2.80319 2.96318 -0.21238 0.30370 -2.74341 -2.97303 0.26305 -3.09078 0.07061 0.18180 -2.94000 -2.29187 0.93607 0.82980 -2.22544 0.06680 -3.10894 3.13123 -0.04451 0.01092 3.09040 -3.04795 0.03153 3.12975 -0.00697 0.02214 -3.11458 3.08494 -0.05253 0.00324 -3.13423 0.01554 -3.13095 -3.11479 0.02190 -0.02770 3.10974 3.10269 -0.04306 -2.48395 -0.36951 1.71841 0.66914 2.78359 -1.41169 0.00000 0.00001 -0.00008 0.00021 0.00024 -0.00018 0.00004 0.00021 0.00002 0.00011 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00012 0.00010 0.00001 -0.00001 0.00008 0.00009 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 0.00005 0.00003 -0.00003 -0.00001 0.00003 -0.00015 0.00007 0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00006 -0.00003 0.00009 -0.00003 0.00001 0.00003 -0.00002 0.00009 -0.00007 0.00011 -0.00006 -0.00005 -0.00006 0.00003 0.00003 0.00007 -0.00001 -0.00005 0.00009 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00001 -0.00003 0.00000 0.00001 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00007 -0.00001 0.00005 -0.00001 0.00006 0.00005 0.00002 0.00005 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00020 -0.00029 0.00003 0.00015 -0.00018 -0.00004 0.00001 -0.00024 -0.00020 0.00004 0.00005 0.00002 0.00006 -0.00003 0.00006 0.00005 0.00011 0.00001 0.00002 -0.00003 0.00003 0.00014 0.00001 0.00000 0.00002 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00027 -0.00014 -0.00010 0.00007 -0.00011 0.00004 -0.00019 0.00029 0.00013 -0.00047 0.00009 0.00004 0.00004 0.00017 -0.00015 0.00010 -0.00016 0.00003 0.00009 0.00011 0.00000 0.00010 0.00001 -0.00007 -0.00004 0.00013 0.00000 -0.00001 -0.00005 0.00005 -0.00003 0.00000 -0.00003 0.00013 -0.00006 -0.00002 -0.00002 0.00004 0.00008 -0.00014 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00120 0.00124 0.00158 -0.00248 -0.00141 -0.00040 -0.00046 -0.00074 -0.00074 -0.00010 0.00264 0.00248 0.00245 0.00258 0.00242 0.00239 0.00255 0.00239 0.00236 0.00184 0.00184 0.00194 0.00217 0.00217 0.00226 0.00205 0.00205 0.00215 0.00095 0.00208 -0.00001 0.00112 -0.00021 0.00047 0.00082 0.00151 0.00139 0.00051 0.00039 -0.00048 -0.00074 -0.00133 0.00014 -0.00045 -0.00021 -0.00011 0.00032 0.00042 0.00037 -0.00004 -0.00020 -0.00061 0.00000 0.00001 -0.00010 -0.00009 0.00009 -0.00022 0.00047 0.00017 -0.00008 -0.00008 -0.00016 -0.00017 -0.00010 0.00020 -0.00002 0.00029 -0.00021 -0.00017 -0.00020 -0.00030 -0.00026 -0.00029 0.00000 0.00005 -0.00014 0.00043 0.00071 -0.00039 0.00002 0.00018 0.00030 0.00051 -0.00008 0.00010 -0.00013 -0.00012 -0.00006 0.00005 -0.00015 0.00032 0.00010 -0.00009 0.00001 0.00014 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00018 -0.00017 0.00051 -0.00004 0.00007 -0.00023 0.00009 -0.00052 0.00046 -0.00006 0.00007 -0.00004 0.00015 0.00028 -0.00023 0.00001 -0.00004 -0.00018 -0.00016 -0.00014 0.00027 0.00003 -0.00009 0.00006 -0.00015 0.00049 -0.00037 0.00023 -0.00007 -0.00015 -0.00003 -0.00006 0.00009 0.00026 -0.00011 -0.00016 0.00011 -0.00005 -0.00007 -0.00004 0.00002 0.00002 0.00011 -0.00009 -0.00002 0.00006 -0.00008 0.00002 -0.00006 -0.00007 0.00001 0.00009 0.00002 0.00002 0.00136 0.00114 0.00106 -0.00241 -0.00254 0.00107 0.00136 0.00163 -0.00216 -0.00179 -0.00331 -0.00365 -0.00373 -0.00360 -0.00394 -0.00403 -0.00369 -0.00403 -0.00412 0.00141 0.00170 0.00151 0.00125 0.00154 0.00136 0.00141 0.00170 0.00152 0.00165 0.00151 0.00190 0.00176 0.00051 0.00090 0.00021 0.00060 0.00098 -0.00001 0.00127 0.00028 -0.00128 -0.00120 -0.00029 -0.00020 0.00011 -0.00038 0.00003 -0.00047 0.00056 0.00039 0.00064 0.00048 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0.00090 0.00090 -0.00290 -0.00189 -0.00067 -0.00117 -0.00128 -0.00103 -0.00152 -0.00164 -0.00115 -0.00164 -0.00176 0.00325 0.00354 0.00345 0.00342 0.00371 0.00362 0.00346 0.00375 0.00366 0.00260 0.00359 0.00189 0.00288 0.00030 0.00137 0.00104 0.00211 0.00237 0.00050 0.00166 -0.00020 -0.00203 -0.00253 -0.00015 -0.00065 -0.00010 -0.00050 0.00035 -0.00004 0.00092 0.00035 0.00045 -0.00013 -0.00023 -0.00015 0.00015 0.00024 -0.00034 -0.00053 0.00021 0.00002 -0.00008 -0.00017 -0.00006 -0.00014 -0.00009 0.00010 -0.00011 0.00008 -0.00058 -0.00052 -0.00056 -0.00056 -0.00049 -0.00054 3.44537 3.44535 2.82400 2.65845 2.81284 2.67172 2.35468 2.35094 2.87316 2.89824 2.08101 2.08281 2.08295 2.08577 2.08375 2.08359 2.84523 2.83075 2.59466 2.78347 2.07965 2.68931 2.69050 2.65144 2.65094 2.67702 2.68074 2.86433 2.06671 2.06715 2.08625 2.08430 2.09173 2.06890 2.07507 1.91950 1.84510 1.91612 1.84916 1.92218 2.00876 1.91744 1.91684 1.91633 1.90278 1.90204 1.90825 1.94908 1.90999 1.91197 1.89117 1.89776 1.90326 2.09030 2.03235 2.15322 2.08113 2.02387 2.17773 2.07254 2.01784 2.18898 2.25647 2.00654 2.02006 2.08509 2.19368 2.00154 2.06541 2.05638 2.16090 2.10068 2.03324 2.14767 2.06673 2.11165 2.10475 2.08817 2.09141 2.10360 2.10039 2.08549 2.09730 1.94583 1.94771 1.93039 1.88889 1.87161 1.87625 0.83286 2.82177 -1.28480 2.88239 -0.29025 -0.83244 -2.81875 1.28159 -2.94359 0.28680 -1.02327 1.06952 -3.11482 1.01383 3.10662 -1.07773 -3.14101 -1.04821 1.05062 1.07434 -3.11494 -1.02914 -1.04171 1.05219 3.13799 -3.13016 -1.03625 1.04955 -0.30184 2.80678 2.96507 -0.20950 0.30400 -2.74204 -2.97199 0.26515 -3.08841 0.07111 0.18347 -2.94020 -2.29389 0.93354 0.82966 -2.22610 0.06669 -3.10944 3.13158 -0.04455 0.01184 3.09074 -3.04751 0.03139 3.12952 -0.00712 0.02229 -3.11435 3.08460 -0.05306 0.00345 -3.13421 0.01546 -3.13112 -3.11485 0.02175 -0.02779 3.10984 3.10257 -0.04298 -2.48453 -0.37002 1.71785 0.66858 2.78309 -1.41222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000050 0.006891 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493648e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 17 17 18 19 20 20 20 15 16 7 11 7 12 11 12 8 9 21 22 23 24 25 26 11 12 13 14 27 15 16 18 19 18 19 20 28 29 30 31 32 1.8232 1.8231 1.4946 1.4065 1.488 1.4141 1.2461 1.244 1.5204 1.5335 1.1012 1.1021 1.1023 1.1038 1.1027 1.1025 1.5057 1.4977 1.373 1.473 1.1005 1.423 1.4237 1.4031 1.4028 1.4166 1.4186 1.5158 1.0936 1.0939 1.104 1.1029 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 3 4 4 8 7 7 7 21 21 22 7 7 7 24 24 25 11 11 12 3 3 5 4 4 6 10 10 14 13 13 15 1 1 14 2 2 14 18 18 19 15 15 17 16 16 17 17 17 17 30 30 31 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 12 4 8 9 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 5 10 10 6 10 10 14 27 27 15 16 16 14 18 18 14 19 19 19 20 20 17 28 28 17 29 29 30 31 32 31 32 32 118.5592 118.8996 109.9953 105.722 109.7629 105.9485 110.1402 115.0898 109.8486 109.8837 109.7659 109.0221 108.9727 109.3269 111.6741 109.4125 109.5704 108.3542 108.7305 109.0528 119.7739 116.4481 123.3542 119.2419 115.9666 124.7635 118.7568 115.585 125.4438 129.2701 114.9717 115.7494 119.4703 125.6851 114.6784 118.3256 117.8292 123.8175 120.3489 116.5073 123.0544 118.4168 120.9876 120.5924 119.6367 119.8337 120.529 120.3414 119.4926 120.1656 111.4906 111.6001 110.6047 108.2183 107.2343 107.5 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 11 7 7 12 12 12 7 7 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 12 12 13 13 11 11 13 13 11 11 12 12 10 10 27 27 13 13 16 16 13 13 15 15 1 1 14 14 2 2 14 14 19 19 20 20 18 18 20 20 18 18 18 19 19 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 11 11 7 7 7 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 4 8 9 5 10 3 8 9 6 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 5 3 5 4 6 4 6 14 27 14 27 15 16 15 16 1 18 1 18 2 19 2 19 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 30 31 32 30 31 47.5729 161.539 -73.7644 165.4288 -16.4035 -47.7328 -161.5539 73.3785 -168.4894 16.5403 -58.5906 61.3461 -178.3929 58.1467 178.0834 -61.6557 -179.9008 -59.9641 60.2968 61.3687 -178.6759 -59.1633 -59.8815 60.0739 179.5865 -179.5432 -59.5878 59.9248 -17.4429 160.6108 169.7777 -12.1686 17.4007 -157.1858 -170.342 15.0714 -177.0884 4.0456 10.4165 -168.4495 -131.3144 53.6328 47.5443 -127.5085 3.8271 -178.1291 179.406 -2.5501 0.6256 177.0667 -174.6349 1.8063 179.3216 -0.3996 1.2687 -178.4524 176.754 -3.0097 0.1858 -179.5779 0.8906 -179.3902 -178.4645 1.2546 -1.587 178.1751 177.7708 -2.4671 -142.3198 -21.1711 98.4575 38.3391 159.4877 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0533999999998 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392247 0.000000 6.205009 4.756226 0.000000 6.238657 3.597585 2.348657 0.000000 4.798570 5.259282 2.201821 3.977418 0.000000 4.902975 2.959614 3.978535 2.195339 4.679890 0.000000 6.852728 4.195839 1.454736 1.446125 3.532833 3.528520 0.000000 8.127312 5.553859 2.355719 2.355063 4.538426 4.525141 1.511594 0.000000 7.221650 3.657153 2.426341 2.427157 4.104563 4.128901 1.512907 2.588514 0.000000 4.064715 3.114756 2.434695 2.428426 2.412336 2.422619 2.803101 4.169693 3.266739 0.000000 4.881814 4.323278 1.380258 2.794751 1.203734 3.641893 2.469228 3.641009 3.127192 1.487047 0.000000 4.922098 2.887779 2.807143 1.388452 3.640872 1.201750 2.476798 3.650733 3.141807 1.482227 2.524396 0.000000 2.976567 3.060979 3.636450 3.676119 2.897790 3.030865 4.080045 5.495182 4.258928 1.347845 2.441914 2.506032 0.000000 2.694861 2.701546 4.922079 4.382217 4.355721 3.041353 5.081695 6.494724 5.124615 2.510551 3.842478 3.059962 1.463898 0.000000 1.720858 3.986451 6.042902 5.578064 5.135835 3.986559 6.343828 7.705954 6.499067 3.636641 4.847031 4.202053 2.488754 1.407744 0.000000 3.980239 1.723918 5.420776 4.413847 5.327169 3.002726 5.208208 6.605329 4.997443 3.184400 4.598659 3.243591 2.527924 1.406695 2.392446 0.000000 3.994243 3.994618 7.624728 6.558130 7.189125 4.687547 7.510990 8.852423 7.408848 5.234381 6.648894 5.284827 4.305264 2.841807 2.416983 2.417762 0.000000 2.685339 4.507971 7.297897 6.552210 6.517129 4.716319 7.443309 8.791491 7.515194 4.864601 6.165816 5.184370 3.783107 2.455169 1.392020 2.784219 1.406032 0.000000 4.503814 2.682967 6.785152 5.583343 6.670692 3.914323 6.489658 7.832946 6.241193 4.532717 5.970127 4.435631 3.808483 2.453549 2.782979 1.391479 1.406730 2.429120 0.000000 5.195629 5.186675 9.070418 7.860148 8.675809 5.911604 8.875415 10.178342 8.732881 6.697111 8.126716 6.632642 5.794087 4.330602 3.785420 3.781688 1.488924 2.514018 2.508377 0.000000 8.274864 5.757672 3.071185 2.317423 5.150916 4.271247 2.164400 1.104095 3.342791 4.475297 4.190380 3.641267 5.811335 6.665618 7.811243 6.722219 8.836978 8.813624 7.854559 10.097393 0.000000 8.283309 6.349617 2.313888 3.099331 4.297087 5.171697 2.164579 1.103957 3.311908 4.494588 3.640963 4.230009 5.806607 6.955674 8.085992 7.258818 9.469340 9.261073 8.540380 10.843513 1.771086 0.000000 9.019277 5.928832 3.159182 3.130797 5.342195 5.302376 2.183636 1.095435 2.660535 4.983988 4.470138 4.459610 6.261000 7.215408 8.496036 7.180532 9.492441 9.541576 8.375802 10.784717 1.777177 1.777925 0.000000 6.457138 2.842604 2.714465 2.721220 3.835800 3.881700 2.184717 3.534238 1.098014 2.762552 2.905668 2.925839 3.485358 4.271533 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10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22403 0.97468 1.00919 1.09172 0.92606 1.80321 1.78363 1.80196 0.22664 0.22821 0.22733 0.93635 0.68763 0.91392 0.92065 0.52984 0.94248 0.74382 1.22404 0.97466 1.00905 1.08776 0.93553 1.79285 1.79422 1.80201 0.22726 0.22750 0.22719 0.80602 0.82084 0.91586 0.71877 0.74862 0.93890 1.13235 0.85925 0.95029 0.88475 1.15849 1.04689 1.24275 0.33224 0.19892 0.42127 1.13235 0.85924 0.94985 0.88823 1.02443 1.24670 1.17745 0.15687 0.43995 0.35618 1.13246 0.85919 0.97593 0.84067 1.30923 1.07143 1.02517 0.43285 0.22916 0.30216 1.13246 0.85916 0.97584 0.84449 1.17482 1.12136 1.11093 0.30089 0.36206 0.28334 1.17462 0.81387 0.78296 0.37059 0.85240 0.75971 0.83602 -0.00288 -0.01462 0.03046 1.17416 0.81429 0.72521 0.71921 0.87800 0.95071 0.92266 0.14786 0.23747 0.21111 1.17417 0.81428 0.72759 0.68517 0.94288 0.90925 0.89551 0.23028 0.18143 0.16492 1.17426 0.81394 0.75334 0.39910 0.92172 0.86267 0.86339 -0.01451 0.13950 0.07401 1.17447 0.81388 0.80046 0.19327 0.86530 0.85256 0.78987 0.16372 0.05385 0.13173 1.17447 0.81380 0.79954 0.19167 0.80932 0.81398 0.88004 0.05438 0.13561 0.14740 1.17441 0.81381 0.75446 0.61747 0.91866 0.82103 0.85389 0.00525 0.16917 0.19896 1.17423 0.81385 0.75011 0.33948 0.90628 0.90265 0.83790 -0.13578 -0.35073 0.15066 1.17435 0.81377 0.74652 0.69556 0.95859 0.80017 0.84163 0.11430 -0.05298 0.25512 1.17437 0.81372 0.74836 0.68022 0.87882 0.87937 0.83601 0.06976 -0.02674 0.23739 1.17441 0.81400 0.76361 0.36599 0.91387 0.92158 0.74892 -0.15186 -0.27366 0.19044 1.17432 0.81397 0.74802 0.53594 0.91343 0.93081 0.79776 0.16861 0.14564 0.22174 1.17431 0.81397 0.74778 0.53859 0.89787 0.94937 0.79619 0.07911 0.20839 0.21098 1.17414 0.81431 0.72394 0.73050 0.88480 0.93862 0.93184 0.15349 0.24115 0.22688 0.50362 0.23296 0.50358 0.23284 0.51308 0.25456 0.51058 0.24795 0.50728 0.24532 0.50741 0.24377 0.50161 0.21105 0.51271 0.22170 0.51225 0.22148 0.50993 0.25554 0.51158 0.25550 0.50621 0.24532 -3.2249 -3.3535 1.2801 4.8254 -103.6298 -132.9006 -136.5191 -9.6125 -1.0635 -5.7908 20.7201 -8.5508 -12.1693 -9.6125 -1.0635 -5.7908 -35.3924 -40.0423 37.4041 -6.8104 -67.5387 -28.2950 15.5787 0.0140 1.3874 -17.0303 -5603.2678 -1946.2119 -606.1643 97.3159 46.2492 196.5255 -136.3694 69.8974 -123.5252 -1349.3597 -1162.6591 -438.2955 -71.8730 5.5711 73.2497 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 0 303.0533999999998 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613558 0.000000 6.178655 5.167841 0.000000 6.234824 4.160038 2.443190 0.000000 4.714753 5.392500 2.289832 4.117086 0.000000 4.847678 3.322568 4.115504 2.289044 4.790191 0.000000 6.856073 4.670830 1.494627 1.488040 3.622150 3.623925 0.000000 8.115149 6.066236 2.403531 2.401895 4.689294 4.683770 1.520378 0.000000 7.339525 4.037072 2.477016 2.477375 4.147143 4.176687 1.533523 2.576928 0.000000 4.110830 3.388491 2.469819 2.464185 2.441165 2.439578 2.806527 4.207188 3.273193 0.000000 4.864978 4.579138 1.406544 2.882868 1.246055 3.738822 2.494456 3.708010 3.134387 1.505685 0.000000 4.935423 3.312024 2.891761 1.414109 3.742944 1.243963 2.499568 3.715816 3.142125 1.497738 2.598076 0.000000 3.031478 3.226168 3.693149 3.744924 2.845102 2.990387 4.140111 5.571441 4.361178 1.372975 2.448187 2.527747 0.000000 2.794800 2.823692 5.024643 4.515148 4.307451 3.027748 5.201587 6.634693 5.278442 2.571958 3.878744 3.138275 1.472984 0.000000 1.823151 4.103096 6.109975 5.671401 5.073500 3.959582 6.433365 7.809716 6.647657 3.695682 4.870747 4.264255 2.501433 1.423036 0.000000 4.087788 1.823064 5.657702 4.737267 5.332405 3.153806 5.491120 6.923793 5.272771 3.327799 4.719047 3.474273 2.577425 1.423685 2.396598 0.000000 4.100723 4.092863 7.835408 6.844816 7.179302 4.823632 7.774413 9.153598 7.697771 5.380205 6.762437 5.496386 4.366706 2.896110 2.437445 2.447609 0.000000 2.771429 4.621064 7.415843 6.718917 6.467667 4.756859 7.599673 8.969064 7.724723 4.960867 6.222578 5.308972 3.816818 2.493202 1.403067 2.801793 1.416617 0.000000 4.608611 2.752136 7.040808 5.940937 6.671720 4.103115 6.807657 8.198531 6.556879 4.686353 6.099925 4.689069 3.861896 2.484633 2.785721 1.402811 1.418588 2.435541 0.000000 5.316861 5.290157 9.320077 8.190894 8.691181 6.087000 9.185585 10.533704 9.067881 6.872511 8.271950 6.879495 5.882176 4.411339 3.834164 3.837601 1.515762 2.552523 2.549227 0.000000 7.976961 6.640783 2.622262 2.619221 4.750083 4.728593 2.158995 1.101243 3.514784 4.374834 3.844575 3.850775 5.735498 6.815805 7.857801 7.257538 9.340782 9.035315 8.513146 10.719426 0.000000 8.735369 6.693386 2.646694 3.375504 4.830060 5.650935 2.160080 1.102095 2.835756 4.824424 4.042699 4.591854 6.144647 7.314427 8.508509 7.636204 9.933164 9.720375 8.955124 11.345081 1.794018 0.000000 8.766766 6.155761 3.378061 2.648250 5.653842 4.831451 2.158743 1.102313 2.836585 4.824237 4.584929 4.052058 6.169459 7.067346 8.283849 7.161643 9.380443 9.341730 8.349064 10.685878 1.793644 1.798287 0.000000 6.618658 3.109475 2.762891 2.754196 3.839253 3.865820 2.195519 3.529792 1.103775 2.750171 2.893102 2.889789 3.588807 4.412914 5.808654 4.351302 6.795124 6.851881 5.644272 8.170752 4.342850 3.843079 3.839191 0.000000 8.040121 4.110786 3.430917 2.720905 5.201872 4.333820 2.166055 2.829025 1.102724 4.016683 4.123612 3.523331 5.076715 5.782250 7.174256 5.540184 7.932638 8.127712 6.703584 9.210546 3.824856 3.193256 2.642404 1.789096 0.000000 7.997798 4.872032 2.712769 3.430250 4.287716 5.225953 2.167935 2.833964 1.102528 4.010371 3.506196 4.127295 5.038830 6.073469 7.424010 6.133149 8.570475 8.551461 7.436516 9.959093 3.828316 2.647083 3.201801 1.793168 1.795920 0.000000 2.826572 4.061216 3.923499 4.554259 2.408237 4.046424 4.690732 6.083908 4.897660 2.090925 2.533882 3.476665 1.100512 2.188443 2.808609 3.384178 4.905511 4.163900 4.570699 6.397470 6.221415 6.511158 6.808431 4.126881 5.747261 5.384269 0.000000 2.875869 5.714464 8.243837 7.621845 7.144455 5.633952 8.519039 9.855488 8.729549 5.829641 7.011569 6.212447 4.667304 3.470306 2.165952 3.895193 2.185590 1.093632 3.435469 2.775760 9.844194 10.609893 10.263737 7.874618 9.164856 9.542070 4.870878 0.000000 5.702246 2.838256 7.642446 6.377033 7.476527 4.640512 7.234770 8.585247 6.820264 5.416596 6.823047 5.258674 4.737418 3.462572 3.879252 2.162247 2.183676 3.432849 1.093866 2.763511 8.987558 9.340101 8.613846 5.926171 6.810613 7.700744 5.485344 4.351101 0.000000 6.142444 5.308206 9.761454 8.632510 9.185259 6.638760 9.553309 10.926484 9.262531 7.360726 8.747800 7.373612 6.385239 4.932892 4.564238 4.122077 2.177712 3.394833 2.749483 1.103994 11.211679 11.700159 11.028901 8.326894 9.343042 10.118073 6.895578 3.718808 2.584034 0.000000 5.282194 6.184199 9.931854 8.959675 9.090495 6.846399 9.929488 11.291926 9.874206 7.463055 8.797959 7.601843 6.367372 4.935725 4.079650 4.611723 2.178280 2.689298 3.446438 1.102950 11.423558 12.086161 11.514890 8.958499 10.096697 10.734696 6.738659 2.478893 3.792946 1.787923 0.000000 5.811223 5.644339 9.603024 8.233736 9.170584 6.036020 9.356448 10.618936 9.323983 7.191216 8.646172 6.979752 6.344902 4.891320 4.365860 4.276983 2.168783 3.140030 3.011011 1.106889 10.754629 11.499642 10.690964 8.508810 9.377237 10.281249 6.978814 3.313349 3.091760 1.779920 1.782113 0.000000 0.5006381 0.1840931 0.1514758 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= 231 232 232 232 232 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9920 LenP2D= 31136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1759.93951388974 -1759.72637632448 0.213137565258 -1760.21097646859 -0.484600144113 -1760.14031504645 0.070661422147 -1760.40002617492 -0.259711128474 -1760.44676181743 -0.046735642506 -1760.44859145189 -0.001829634463 -1760.44930704790 -0.000715596014 -1760.44938268321 -0.000075635302 -1760.44938905692 -0.000006373716 -1760.44941943848 -0.000030381555 -1760.44941847176 0.000000966722 -1760.44941978132 -0.000001309567 -1760.44941998006 -0.000000198738 -1760.44942004563 -0.000000065574 -1760.44942004993 -0.000000004298 -1760.44942005031 -0.000000000381 -1760.44942005028 0.000000000033 -1760.44942005029 -0.000000000007 -1760.44942005 19 1.755410311361e+03 -7.882032434480e+03 2.499769485195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26876212e+00 -1.31937245e+00 5.03635461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007239404 0.046595445 0.002164829 0.022876228 -0.039919142 0.012979103 0.019324928 0.004984776 0.001879656 0.004024641 -0.011007693 -0.014583709 -0.003429312 0.061166070 0.035715197 -0.056243421 -0.003913713 -0.044648497 0.004296763 0.000891921 -0.000844061 0.017097950 -0.003579838 -0.009317688 0.002048066 -0.010897185 0.009939578 0.016262330 -0.001397314 -0.004188087 -0.005333010 -0.037218588 -0.016925994 0.033160936 0.007202165 0.026496776 -0.017158539 0.012455914 0.012416678 0.004017283 0.000739220 -0.001547260 -0.005544924 -0.027500888 0.001707970 -0.019265255 0.014769188 -0.004474974 -0.001076159 0.001279001 0.001675996 -0.005914534 -0.000475232 -0.001146845 -0.002708722 -0.003388534 -0.000978874 -0.014473262 -0.005171794 -0.004212073 -0.002649883 -0.000847078 0.002310516 -0.002235849 -0.000659590 0.002892074 0.001534330 -0.004184398 0.002478611 -0.003693383 0.002962684 -0.000028321 0.001142543 -0.001658962 -0.003044049 0.003692683 0.001284654 -0.000204293 0.004753143 -0.001410269 -0.006256495 -0.001267428 0.001334723 -0.000066802 -0.000069145 -0.001738126 0.000604191 0.000601078 -0.002871800 0.001373675 -0.000460260 0.003296211 0.000468565 -0.000549218 -0.001121826 -0.002635392 0.061166070 0.015302603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1760.48076157082 -1760.48098250369 -0.000220932865 -1760.48097731835 0.000005185337 -1760.48098428210 -0.000006963754 -1760.48109711331 -0.000112831211 -1760.48109610505 0.000001008264 -1760.48109763199 -0.000001526942 -1760.48109772535 -0.000000093360 -1760.48109784108 -0.000000115727 -1760.48109784207 -0.000000000989 -1760.48109784234 -0.000000000269 -1760.48109784234 0.000000000000 -1760.48109784239 -0.000000000050 -1760.48109784 13 1.753982494819e+03 -7.782810877551e+03 2.451082827208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724981 -100.724614 -18.820568 -18.818861 -18.773812 -18.773779 -10.050400 -10.050071 -10.046163 -9.997141 -9.995246 -9.966376 -9.966143 -9.963783 -9.955985 -9.939192 -9.938576 -9.917299 -9.915059 -9.907257 -9.204043 -9.203542 -7.029873 -7.029344 -7.015998 -7.015724 -7.015682 -7.015069 -1.039194 -1.007214 -0.964851 -0.935741 -0.849926 -0.810366 -0.781257 -0.772609 -0.746341 -0.723430 -0.687728 -0.671474 -0.658359 -0.616490 -0.585962 -0.584769 -0.569611 -0.552224 -0.531053 -0.490410 -0.471778 -0.458316 -0.444519 -0.437465 -0.428185 -0.410626 -0.408768 -0.403875 -0.400237 -0.397681 -0.389123 -0.387050 -0.375122 -0.373911 -0.368078 -0.365398 -0.362710 -0.356177 -0.351927 -0.345105 -0.341363 -0.330854 -0.310652 -0.294969 -0.291482 -0.289407 -0.280303 -0.272968 -0.269887 -0.251856 -0.240937 -0.239618 -0.233392 -0.135801 -0.070706 -0.065179 -0.061633 -0.054079 -0.011723 0.025089 0.036727 0.052361 0.060802 0.078452 0.081529 0.091183 0.102404 0.103997 0.111195 0.133520 0.133747 0.137325 0.143450 0.145836 0.150466 0.156267 0.158960 0.163274 0.177445 0.181616 0.183508 0.189913 0.193483 0.206563 0.215849 0.217428 0.226573 0.233479 0.238267 0.254356 0.265082 0.269967 0.272210 0.276003 0.285511 0.292757 0.297275 0.310665 0.315669 0.327797 0.330565 0.336789 0.341551 0.346184 0.351051 0.357065 0.362348 0.370186 0.376558 0.384740 0.388033 0.395835 0.404035 0.413594 0.420694 0.424170 0.437235 0.442147 0.458016 0.461461 0.469191 0.485342 0.495196 0.496229 0.516671 0.524899 0.535713 0.544455 0.567558 0.589142 0.611985 0.617818 0.634269 0.665524 0.674448 0.684496 0.693325 0.714658 0.735489 0.751167 0.755512 0.759655 0.768692 0.797790 0.805407 0.821005 0.843072 0.850895 0.858859 0.873003 0.880221 0.902482 0.916958 0.923280 0.945424 0.952022 0.962519 0.971163 0.978794 1.016352 1.021977 1.028870 1.044622 1.050162 1.065882 1.070468 1.078527 1.101988 1.120919 1.131524 1.142083 1.155162 1.172749 1.174620 1.212147 1.252080 1.268068 1.285378 1.375928 1.380681 1.601545 1.664727 1.748265 1.825369 5.864218 5.881206 5.889343 5.901304 5.916536 5.956332 8.816392 8.858305 22.243540 22.399549 22.437037 22.485887 22.504759 22.536358 22.543091 22.591769 22.607905 22.619165 22.645447 22.661488 22.703198 22.762070 41.482944 41.511492 41.556479 41.570420 217.720787 217.770670 137.016808 137.016827 29.114566 29.114483 29.116816 29.116417 15.956104 15.956391 15.962788 15.955447 15.955107 15.953620 15.953226 15.953582 15.956370 15.953489 15.953504 15.955783 15.954985 15.954575 21.398116 21.398272 20.478926 20.479199 20.497599 20.497340 20.497464 20.497874 2.372349 2.601535 2.674290 2.885842 1.801029 2.566155 1.724140 2.300513 1.749962 1.876055 2.110350 1.503816 1.396404 1.699379 2.092743 1.755605 1.786591 1.655842 1.539654 1.468942 1.321719 1.436718 1.426098 1.433655 1.874248 1.499362 1.717816 1.409089 1.829066 1.472547 1.654705 1.873576 1.266622 1.536053 1.450974 1.450341 1.232746 1.639704 1.641012 1.524230 1.582929 1.808421 2.336828 1.851334 2.319081 2.030785 2.139228 2.483084 2.399782 2.268599 1.959747 1.786130 2.158142 1.751798 1.633420 2.289007 1.788840 2.647747 2.701370 2.216570 2.587565 2.727008 1.824493 1.132621 1.220013 1.189023 1.311749 1.318599 1.946389 1.736387 1.585563 1.325422 1.621158 1.426670 1.054092 1.240624 1.340364 1.333740 1.449882 1.120434 1.252464 1.625697 1.723091 1.598553 1.294533 1.728216 1.531799 1.537661 1.351849 1.759605 1.441006 1.723355 1.461503 1.472085 1.631094 1.746850 1.697086 1.590908 1.432589 1.500757 1.463650 1.760284 2.149336 1.979573 2.355573 2.001824 1.922505 2.045386 2.648425 2.224790 2.493745 1.998466 2.582039 1.668191 1.694425 2.043718 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0.00948 -0.01682 -0.00184 0.00153 -0.00052 0.00251 -0.00583 -0.00294 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97497 1.00965 1.09278 0.93129 1.80252 1.78254 1.80217 0.22703 0.22885 0.22762 0.92352 0.66645 0.91289 0.93096 0.57672 0.96079 0.74384 1.22401 0.97488 1.00968 1.08988 0.93498 1.79454 1.79194 1.80092 0.22770 0.22810 0.22766 0.82075 0.78635 0.89750 0.79722 0.75360 0.93871 1.13243 0.85920 0.95406 0.90406 1.13199 1.04998 1.22832 0.31362 0.23663 0.40811 1.13243 0.85919 0.95354 0.90798 0.99762 1.25383 1.15837 0.15993 0.44692 0.35395 1.13255 0.85912 0.97937 0.86121 1.30700 1.04085 1.02224 0.44829 0.25299 0.30589 1.13255 0.85909 0.97992 0.86527 1.14732 1.10278 1.11831 0.30412 0.36806 0.31778 1.17473 0.81384 0.77728 0.43379 0.84503 0.74373 0.81325 0.02527 0.03581 0.07070 1.17419 0.81427 0.72738 0.69437 0.86566 0.94732 0.92294 0.12707 0.21503 0.18763 1.17420 0.81431 0.72757 0.68299 0.94165 0.89856 0.89133 0.21656 0.16566 0.15598 1.17433 0.81397 0.75213 0.43974 0.91113 0.85133 0.85255 -0.01803 0.12750 0.09656 1.17458 0.81391 0.79928 0.23100 0.83855 0.83388 0.78437 0.14442 0.06566 0.12335 1.17458 0.81385 0.79867 0.23215 0.79919 0.79567 0.86023 0.03580 0.14518 0.14553 1.17444 0.81381 0.75773 0.62017 0.91163 0.84083 0.82169 -0.01538 0.17049 0.19082 1.17428 0.81387 0.75165 0.38214 0.90292 0.89058 0.82984 -0.11824 -0.36026 0.15570 1.17449 0.81378 0.74351 0.73349 0.93993 0.75596 0.83390 0.09617 -0.03449 0.24680 1.17450 0.81377 0.74459 0.72969 0.86447 0.83752 0.82261 0.06811 -0.03749 0.22912 1.17445 0.81402 0.76250 0.39398 0.90364 0.91030 0.74787 -0.12933 -0.24413 0.18584 1.17435 0.81400 0.74950 0.54569 0.90776 0.92869 0.79268 0.14841 0.13240 0.22586 1.17434 0.81400 0.74964 0.54343 0.88987 0.94668 0.79266 0.05350 0.20350 0.21626 1.17418 0.81433 0.72370 0.73521 0.86960 0.93698 0.93106 0.14774 0.23761 0.22663 0.50591 0.23981 0.50621 0.26562 0.50615 0.26582 0.50786 0.24877 0.50603 0.25091 0.50617 0.25136 0.50243 0.20976 0.51058 0.22240 0.51028 0.22361 0.50822 0.25804 0.50966 0.25853 0.50458 0.24588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.018596 -0.042258 -0.218412 -0.223765 -0.209495 -0.195205 0.266574 -0.675850 -0.668823 -0.001223 0.190992 0.199159 -0.286221 0.577527 -0.303536 -0.246899 0.480868 -0.419339 -0.383895 -0.797022 0.254286 0.228176 0.228031 0.243369 0.243065 0.242467 0.287812 0.267019 0.266114 0.233733 0.231813 0.249534 0.00000 -1.21450002e+00 -1.30993653e+00 4.21026074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0870 -3.3295 1.0701 4.6648 -97.6174 -134.0644 -138.7378 -9.4978 -1.0313 -6.9060 25.8558 -10.5912 -15.2646 -9.4978 -1.0313 -6.9060 -29.7309 -28.6829 37.7523 -2.0020 -68.9703 -25.9577 15.2795 3.2150 0.6228 -15.9313 -5757.6416 -2006.1781 -667.0755 71.3102 59.6009 175.2812 -61.5473 65.7064 -54.6599 -1408.7844 -1232.5187 -461.6583 -53.7376 -5.5187 63.9030 0 -1760.4810978 7.941E-9 1.03E-4 19.2231312,-7.8742774,-11.3488539,-7.0613799,-0.7667784,-5.1344698 C01 [X(C14H12Cl2O4)] -1.2145 -1.3099365 0.4210261 @ -0.000020188 0.000005718 -0.000011561 -0.000028077 -0.000031350 0.000032880 0.000232938 -0.000103250 -0.000189646 -0.000366178 0.000014976 -0.000179512 0.000025464 -0.000040584 0.000123218 -0.000145743 0.000027593 -0.000167348 0.000196168 0.000212797 0.000321864 -0.000032390 -0.000078258 -0.000174447 -0.000107425 -0.000169161 -0.000006931 -0.000016459 0.000057233 0.000070145 -0.000215493 0.000113610 -0.000077678 0.000438435 -0.000189714 0.000125271 -0.000074241 0.000074648 -0.000082291 -0.000031305 -0.000038557 0.000090838 0.000024534 0.000153458 0.000021228 0.000083527 -0.000085349 -0.000034346 -0.000024616 -0.000005279 0.000003031 0.000016064 -0.000069486 -0.000002738 -0.000036855 0.000056970 0.000010174 -0.000011491 -0.000006267 0.000004922 0.000013256 -0.000013819 0.000006069 -0.000020798 0.000030742 0.000090030 0.000025338 0.000029941 0.000009503 0.000017866 0.000003408 -0.000015488 0.000014509 0.000012748 0.000033946 0.000031809 0.000023445 0.000014280 0.000002280 -0.000001128 -0.000010096 -0.000008705 0.000019817 -0.000007583 0.000001805 -0.000021293 -0.000000731 0.000010080 -0.000007311 0.000002976 0.000004548 0.000019377 0.000002970 0.000001345 0.000004326 -0.000002950 303.0533999999998 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000242759 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0533999999998 0 1 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20090.inp" -scrdir="/scratch/" chk=000242759-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 000242759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000103 0.077077 0.026411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.2644579171 240 552 240 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.0533999999998 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613557 0.000000 6.178655 5.167840 0.000000 6.234824 4.160038 2.443190 0.000000 4.714753 5.392499 2.289833 4.117086 0.000000 4.847678 3.322568 4.115504 2.289044 4.790191 0.000000 6.856073 4.670830 1.494627 1.488041 3.622151 3.623925 0.000000 8.115150 6.066236 2.403532 2.401896 4.689296 4.683770 1.520378 0.000000 7.339526 4.037072 2.477017 2.477376 4.147144 4.176688 1.533523 2.576929 0.000000 4.110830 3.388491 2.469820 2.464184 2.441166 2.439577 2.806527 4.207189 3.273194 0.000000 4.864978 4.579137 1.406543 2.882867 1.246056 3.738821 2.494456 3.708010 3.134387 1.505686 0.000000 4.935422 3.312023 2.891761 1.414109 3.742945 1.243962 2.499568 3.715816 3.142126 1.497738 2.598076 0.000000 3.031478 3.226168 3.693149 3.744923 2.845101 2.990386 4.140111 5.571442 4.361178 1.372975 2.448187 2.527747 0.000000 2.794800 2.823692 5.024643 4.515147 4.307451 3.027748 5.201587 6.634694 5.278442 2.571958 3.878744 3.138275 1.472984 0.000000 1.823150 4.103096 6.109975 5.671401 5.073499 3.959582 6.433365 7.809717 6.647657 3.695681 4.870746 4.264255 2.501433 1.423036 0.000000 4.087788 1.823063 5.657702 4.737267 5.332404 3.153806 5.491120 6.923793 5.272771 3.327798 4.719046 3.474273 2.577425 1.423685 2.396598 0.000000 4.100723 4.092863 7.835408 6.844815 7.179301 4.823632 7.774413 9.153598 7.697771 5.380205 6.762437 5.496386 4.366706 2.896110 2.437445 2.447608 0.000000 2.771429 4.621064 7.415843 6.718918 6.467667 4.756859 7.599674 8.969065 7.724723 4.960867 6.222579 5.308973 3.816819 2.493203 1.403067 2.801793 1.416617 0.000000 4.608611 2.752136 7.040807 5.940936 6.671720 4.103114 6.807657 8.198531 6.556878 4.686352 6.099925 4.689068 3.861896 2.484633 2.785721 1.402811 1.418588 2.435541 0.000000 5.316862 5.290157 9.320077 8.190894 8.691181 6.087001 9.185585 10.533704 9.067881 6.872511 8.271950 6.879496 5.882177 4.411340 3.834165 3.837601 1.515762 2.552523 2.549228 0.000000 7.976961 6.640783 2.622262 2.619221 4.750084 4.728593 2.158995 1.101243 3.514784 4.374834 3.844575 3.850775 5.735498 6.815805 7.857801 7.257538 9.340781 9.035316 8.513146 10.719426 0.000000 8.735369 6.693386 2.646695 3.375505 4.830061 5.650936 2.160080 1.102095 2.835757 4.824424 4.042699 4.591855 6.144648 7.314427 8.508509 7.636204 9.933164 9.720376 8.955124 11.345082 1.794019 0.000000 8.766765 6.155761 3.378061 2.648250 5.653842 4.831451 2.158742 1.102312 2.836585 4.824237 4.584928 4.052058 6.169459 7.067346 8.283849 7.161642 9.380443 9.341730 8.349063 10.685879 1.793644 1.798287 0.000000 6.618658 3.109475 2.762891 2.754196 3.839253 3.865821 2.195520 3.529793 1.103775 2.750171 2.893101 2.889790 3.588808 4.412914 5.808655 4.351303 6.795124 6.851882 5.644272 8.170753 4.342849 3.843079 3.839191 0.000000 8.040121 4.110786 3.430917 2.720906 5.201873 4.333820 2.166055 2.829026 1.102724 4.016684 4.123612 3.523331 5.076716 5.782250 7.174256 5.540184 7.932638 8.127713 6.703583 9.210547 3.824857 3.193256 2.642404 1.789097 0.000000 7.997797 4.872032 2.712769 3.430250 4.287717 5.225953 2.167935 2.833964 1.102528 4.010371 3.506195 4.127295 5.038829 6.073468 7.424010 6.133149 8.570474 8.551461 7.436516 9.959094 3.828316 2.647083 3.201801 1.793168 1.795920 0.000000 2.826572 4.061215 3.923499 4.554259 2.408237 4.046424 4.690732 6.083909 4.897661 2.090925 2.533882 3.476665 1.100512 2.188442 2.808609 3.384178 4.905511 4.163900 4.570698 6.397470 6.221415 6.511158 6.808431 4.126881 5.747262 5.384269 0.000000 2.875869 5.714464 8.243837 7.621845 7.144454 5.633952 8.519039 9.855489 8.729550 5.829641 7.011569 6.212447 4.667305 3.470306 2.165952 3.895193 2.185590 1.093632 3.435469 2.775761 9.844193 10.609893 10.263736 7.874619 9.164856 9.542070 4.870878 0.000000 5.702245 2.838256 7.642446 6.377033 7.476527 4.640512 7.234770 8.585247 6.820264 5.416595 6.823047 5.258674 4.737418 3.462571 3.879252 2.162247 2.183675 3.432849 1.093866 2.763511 8.987557 9.340101 8.613846 5.926172 6.810613 7.700744 5.485343 4.351101 0.000000 6.142443 5.308206 9.761454 8.632510 9.185258 6.638760 9.553310 10.926484 9.262531 7.360726 8.747799 7.373612 6.385240 4.932892 4.564238 4.122077 2.177711 3.394833 2.749483 1.103993 11.211679 11.700160 11.028900 8.326894 9.343043 10.118073 6.895578 3.718808 2.584034 0.000000 5.282194 6.184199 9.931854 8.959675 9.090494 6.846399 9.929488 11.291927 9.874206 7.463055 8.797959 7.601843 6.367372 4.935725 4.079650 4.611723 2.178280 2.689298 3.446438 1.102950 11.423558 12.086161 11.514890 8.958499 10.096697 10.734696 6.738659 2.478893 3.792945 1.787922 0.000000 5.811223 5.644339 9.603024 8.233735 9.170584 6.036019 9.356448 10.618936 9.323983 7.191215 8.646172 6.979752 6.344902 4.891320 4.365860 4.276983 2.168783 3.140030 3.011011 1.106888 10.754629 11.499642 10.690964 8.508810 9.377237 10.281249 6.978814 3.313349 3.091760 1.779919 1.782114 0.000000 C14H12Cl2O4 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 0 303.0533999999998 AuxInfo=1/0/N:20,8,9,18,19,13,17,14,10,15,16,11,12,7,1,2,5,6,3,4/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClClOOO1O1CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s7;s7;;s3s5s10;s4s6s10;s10;s13;s1s14;s2s14;;s15s17;s16s17;s17;s8;s8;s8;s9;s9;s9;s13;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5006381 0.1840931 0.1514758 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= 58424 LenC2= 9920 LenP2D= 31136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1759.99102040889 -1759.64776381166 0.343256597235 -1760.22279122425 -0.575027412592 -1760.07569446635 0.147096757897 -1760.44966487812 -0.373970411772 -1760.47643715335 -0.026772275222 -1760.48016535349 -0.003728200144 -1760.48071601162 -0.000550658126 -1760.48085668308 -0.000140671465 -1760.48087084265 -0.000014159566 -1760.48103579124 -0.000164948588 -1760.48103470435 0.000001086886 -1760.48103631470 -0.000001610352 -1760.48103636833 -0.000000053628 -1760.48103644404 -0.000000075708 -1760.48103644940 -0.000000005367 -1760.48103644992 -0.000000000519 -1760.48103645000 -0.000000000079 -1760.48103645002 -0.000000000013 -1760.48103645 19 1.753982822736e+03 -7.782811562274e+03 2.451083245171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206031. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 6.69D+02 1.24D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 1.91D+02 1.67D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 9.02D-01 7.87D-02. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 6.27D-04 2.01D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 1.13D-07 2.36D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 1.60D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 3.50D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.339 -2.001 188.087 12.341 -3.283 113.272 503.753 -1.947 382.057 31.812 -22.224 204.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.400S 2018-01-16T17:55:17.000+01:00 -100.72496 -100.72460 -18.82057 -18.81886 -18.77382 -18.77377 -10.05040 -10.05008 -10.04617 -9.99713 -9.99524 -9.96637 -9.96615 -9.96380 -9.95597 -9.93918 -9.93856 -9.91729 -9.91507 -9.90726 -9.20403 -9.20353 -7.02986 -7.02933 -7.01598 -7.01571 -7.01567 -7.01506 -1.03920 -1.00721 -0.96485 -0.93574 -0.84992 -0.81036 -0.78125 -0.77261 -0.74635 -0.72343 -0.68772 -0.67147 -0.65836 -0.61649 -0.58597 -0.58477 -0.56960 -0.55222 -0.53105 -0.49040 -0.47177 -0.45832 -0.44452 -0.43747 -0.42818 -0.41063 -0.40876 -0.40387 -0.40024 -0.39768 -0.38913 -0.38705 -0.37512 -0.37392 -0.36808 -0.36540 -0.36271 -0.35618 -0.35193 -0.34510 -0.34136 -0.33085 -0.31065 -0.29497 -0.29147 -0.28940 -0.28030 -0.27297 -0.26989 -0.25186 -0.24093 -0.23962 -0.23339 -0.13580 -0.07070 -0.06518 -0.06163 -0.05406 -0.01171 0.02509 0.03672 0.05235 0.06080 0.07846 0.08152 0.09119 0.10239 0.10399 0.11119 0.13352 0.13376 0.13734 0.14345 0.14583 0.15046 0.15625 0.15896 0.16326 0.17743 0.18162 0.18350 0.18991 0.19346 0.20653 0.21584 0.21743 0.22658 0.23346 0.23826 0.25434 0.26510 0.26994 0.27220 0.27599 0.28549 0.29273 0.29727 0.31066 0.31563 0.32779 0.33055 0.33679 0.34155 0.34618 0.35106 0.35708 0.36237 0.37018 0.37656 0.38474 0.38804 0.39583 0.40403 0.41362 0.42070 0.42417 0.43722 0.44212 0.45804 0.46145 0.46919 0.48536 0.49519 0.49622 0.51666 0.52490 0.53569 0.54446 0.56757 0.58915 0.61197 0.61780 0.63428 0.66552 0.67444 0.68452 0.69332 0.71467 0.73551 0.75117 0.75551 0.75967 0.76869 0.79781 0.80542 0.82100 0.84306 0.85089 0.85884 0.87301 0.88023 0.90250 0.91694 0.92323 0.94542 0.95200 0.96252 0.97115 0.97879 1.01629 1.02194 1.02886 1.04462 1.05015 1.06587 1.07047 1.07852 1.10198 1.12092 1.13151 1.14209 1.15516 1.17274 1.17461 1.21214 1.25208 1.26807 1.28536 1.37590 1.38067 1.60153 1.66473 1.74827 1.82535 5.86423 5.88117 5.88936 5.90132 5.91656 5.95634 8.81641 8.85831 22.24354 22.39955 22.43703 22.48588 22.50477 22.53636 22.54310 22.59176 22.60791 22.61916 22.64546 22.66150 22.70319 22.76208 41.48294 41.51149 41.55648 41.57042 217.72080 217.77069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.018609 -0.042278 -0.218389 -0.223707 -0.209479 -0.195191 0.266682 -0.675933 -0.668899 -0.001290 0.190874 0.199157 -0.286320 0.577353 -0.303475 -0.246781 0.481217 -0.419458 -0.383904 -0.797070 0.254310 0.228204 0.228063 0.243390 0.243091 0.242485 0.287841 0.267029 0.266071 0.233710 0.231797 0.249512 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 Cl O O O O C C C C C C C C C C C C C C -0.018609 -0.042278 -0.218389 -0.223707 -0.209479 -0.195191 0.266682 0.034643 0.060066 -0.001290 0.190874 0.199157 0.001521 0.577353 -0.303475 -0.246781 0.481217 -0.152429 -0.117833 -0.082052 0.00000 1.09684822e+00 -1.39525939e+00 -4.66863815e-01 2.89339299e+02 -2.00075681e+00 1.88086551e+02 1.23414036e+01 -3.28303926e+00 1.13272278e+02 -9.4775 -6.4862 -2.1511 0.0010 0.0013 0.0015 14.0422 26.7958 39.7713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8274 26.7087 39.7330 43.4429 75.5671 87.5318 111.7888 125.5373 159.2263 161.5698 181.2469 193.0720 222.2065 227.4872 235.2971 251.3762 271.5641 303.8006 317.7149 356.4260 365.7677 372.7733 398.2017 413.9461 454.5157 474.1305 478.3449 494.0973 519.2765 537.1032 559.5706 575.8369 603.5601 645.8320 684.6282 738.5807 744.2025 756.6803 786.7734 838.8383 847.0523 859.7249 893.5770 904.3200 928.6212 936.6377 941.1249 957.8613 1001.2285 1004.1964 1044.3121 1054.0572 1096.7826 1133.6308 1178.4261 1191.0855 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