Gaussian 09 GINC-KIMIK2065 CBGUSER 000187237 EM64L-G09RevD.01 12-Oct-2017 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 334.0478159999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19468.inp" -scrdir="/scratch/" chk=000187237.chk nprocshared=4 mem=3GB #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 000187237 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 35 35 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 17 19 19 20 20 21 13 18 9 9 14 14 14 9 10 12 11 13 14 16 17 15 22 18 18 23 19 24 20 25 21 26 21 27 28 1.7067 1.7085 1.3585 1.3597 1.3362 1.345 1.3446 1.5275 1.405 1.4061 1.5175 1.4091 1.5137 1.4006 1.4043 1.3945 1.0959 1.3998 1.3963 1.0929 1.3991 1.091 1.3965 1.0912 1.3974 1.0897 1.3992 1.0897 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 10 3 3 3 4 4 8 8 8 13 9 9 16 8 8 15 1 1 10 5 5 5 6 6 7 12 12 18 11 11 19 11 11 20 2 2 13 16 16 21 17 17 21 19 19 20 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 12 12 4 8 11 8 11 11 13 14 14 16 17 17 15 22 22 10 18 18 6 7 10 7 10 10 18 23 23 19 24 24 20 25 25 13 15 15 21 26 26 21 27 27 20 28 28 123.9527 116.7011 119.333 101.3646 110.7255 108.3758 108.0164 111.5622 115.8431 118.9416 125.8662 115.1899 121.4495 118.6426 119.9076 121.5822 119.9421 118.4757 120.0917 118.9752 120.9331 103.4613 103.7058 118.5637 104.239 112.6406 112.7676 119.0441 120.6491 120.3067 119.8257 121.1099 119.0638 119.9726 120.4639 119.5632 119.8648 119.9965 120.1385 120.2742 119.6763 120.0487 120.1188 119.8498 120.0309 119.9009 120.0872 120.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 3 3 4 4 8 8 8 8 14 14 8 8 8 13 13 13 9 9 17 17 9 9 16 16 8 8 22 22 1 1 10 10 12 12 23 23 11 11 24 24 11 11 25 25 16 16 26 26 17 17 27 27 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 4 11 3 4 11 13 14 13 14 15 22 15 22 16 17 16 17 16 17 1 18 1 18 5 6 7 5 6 7 19 24 19 24 20 25 20 25 18 23 18 23 2 15 2 15 2 13 2 13 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 28 37.2739 -72.8842 161.1764 -144.0605 105.7814 -20.158 -179.3941 1.1768 1.9733 -177.4558 179.9041 -0.0971 -1.3656 178.6333 -127.6164 52.1963 -16.8516 162.9611 107.2674 -72.92 178.758 -1.271 -1.7533 178.2177 1.0079 121.9548 -120.3947 -178.44 -57.4931 60.1574 179.7025 -0.012 -0.1078 -179.8224 -179.6303 0.1503 0.1853 179.966 -0.0104 -179.9413 179.9907 0.0599 0.0277 179.87 -179.9436 -0.1014 -179.4131 0.7449 0.518 -179.324 -0.0473 -179.7265 179.673 -0.0061 -0.1077 179.6335 -179.8903 -0.1491 0.1252 -179.7077 179.8032 -0.0298 -0.0473 179.7857 -179.7881 0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9375 LenP2D= 29944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00415 0.00981 0.01478 0.01501 0.01685 0.02011 0.02054 0.02079 0.02090 0.02103 0.02109 0.02112 0.02114 0.02117 0.02121 0.02141 0.02154 0.02304 0.03262 0.05466 0.06378 0.09786 0.10457 0.11678 0.15862 0.15947 0.15999 0.16000 0.16006 0.16027 0.16048 0.17446 0.20101 0.20944 0.22001 0.22145 0.22778 0.23495 0.24469 0.24887 0.24926 0.25009 0.25075 0.26027 0.26948 0.27433 0.29887 0.30621 0.32205 0.33665 0.34448 0.34532 0.34704 0.34752 0.34842 0.34847 0.34881 0.34970 0.36521 0.40739 0.41546 0.41682 0.43225 0.43827 0.44517 0.45547 0.45706 0.45789 0.46172 0.46336 0.48337 0.51985 0.54834 0.56145 0.58746 0.59487 1.16973 RFO step: Lambda=-4.85806018D-08. 1 2 0.00077480 0.00000035 0.00000023 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.41205 3.40832 2.73656 2.73270 2.62996 2.68830 2.68562 2.90696 2.71167 2.67294 2.87306 2.70039 2.89243 2.67451 2.67561 2.65256 2.06294 2.67371 2.64977 2.06544 2.66877 2.06758 2.66804 2.06811 2.67235 2.06950 2.67288 2.06948 2.07012 2.18915 2.01910 2.07478 1.86424 1.89022 1.87187 1.90108 1.87848 2.04979 2.06938 2.18287 2.03092 2.09653 2.09077 2.09588 2.13183 2.08113 2.07021 2.12817 2.04613 2.10881 1.83286 1.84957 2.03393 1.86615 1.93264 1.93830 2.08077 2.10846 2.09390 2.09163 2.09014 2.10118 2.09187 2.09119 2.09991 2.12187 2.06129 2.10002 2.09790 2.08877 2.09650 2.09762 2.08881 2.09673 2.09145 2.09587 2.09582 0.91819 -1.10317 3.04020 -2.20466 2.05717 -0.08265 -3.08381 0.06329 0.03849 -3.09759 3.11203 -0.02465 -0.01212 3.13439 -2.52336 0.62149 -0.52300 2.62185 1.62834 -1.50999 3.09050 -0.03768 -0.05612 3.09889 0.08274 2.17557 -2.03705 -3.05346 -0.96063 1.10994 -3.13882 0.02615 -0.00049 -3.11871 3.13825 -0.02555 -0.00008 3.11930 -0.01642 3.13642 3.12028 -0.01006 0.02019 -3.11929 -3.13421 0.00951 -3.12181 0.01773 0.00863 -3.13501 0.00344 -3.13185 3.12151 -0.01378 -0.00229 3.13231 -3.12156 0.01304 -0.00580 -3.13803 3.12947 -0.00277 0.00522 3.13745 -3.12935 0.00288 -0.00001 -0.00002 0.00002 -0.00003 -0.00007 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00005 0.00004 0.00002 0.00005 0.00007 -0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00004 -0.00007 0.00007 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00003 0.00012 -0.00010 -0.00011 0.00000 0.00010 -0.00004 0.00005 -0.00001 0.00013 -0.00011 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00006 0.00005 0.00004 -0.00010 0.00008 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00026 0.00029 0.00030 0.00006 0.00008 0.00010 -0.00045 -0.00060 -0.00024 -0.00040 0.00025 0.00036 0.00006 0.00017 0.00020 0.00012 0.00012 0.00004 0.00005 -0.00003 0.00032 0.00023 0.00046 0.00036 -0.00028 -0.00017 -0.00020 -0.00043 -0.00032 -0.00035 -0.00003 -0.00007 0.00004 0.00000 0.00003 0.00003 -0.00004 -0.00005 0.00014 0.00013 0.00003 0.00002 -0.00011 -0.00011 -0.00002 -0.00002 -0.00017 -0.00016 -0.00015 -0.00015 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00004 0.00002 0.00005 -0.00002 0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00007 -0.00006 -0.00009 -0.00002 -0.00004 -0.00013 -0.00007 -0.00002 0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00007 0.00008 0.00000 -0.00005 0.00009 -0.00012 -0.00010 0.00008 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00005 -0.00003 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00004 0.00040 0.00046 0.00037 0.00042 0.00048 0.00039 -0.00017 -0.00026 -0.00019 -0.00028 -0.00006 0.00007 -0.00004 0.00009 0.00051 0.00055 0.00043 0.00048 0.00043 0.00047 0.00024 0.00027 0.00032 0.00035 -0.00028 -0.00016 -0.00022 -0.00037 -0.00025 -0.00031 0.00009 0.00006 0.00005 0.00002 -0.00010 -0.00005 -0.00006 -0.00001 0.00020 0.00017 0.00007 0.00004 -0.00020 -0.00008 -0.00022 -0.00011 -0.00002 -0.00012 0.00001 -0.00010 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00011 -0.00001 0.00005 0.00004 0.00000 0.00005 -0.00001 0.00002 -0.00004 -0.00010 0.00009 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00007 0.00000 -0.00008 0.00000 -0.00007 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00007 -0.00003 -0.00007 0.00021 -0.00022 -0.00021 0.00008 0.00019 -0.00003 0.00006 -0.00003 0.00013 -0.00012 -0.00001 0.00005 0.00000 -0.00005 -0.00002 -0.00005 0.00006 0.00007 -0.00013 0.00013 -0.00005 0.00005 -0.00008 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00066 0.00074 0.00067 0.00048 0.00056 0.00049 -0.00062 -0.00086 -0.00044 -0.00067 0.00020 0.00043 0.00003 0.00026 0.00071 0.00068 0.00055 0.00052 0.00047 0.00044 0.00056 0.00049 0.00078 0.00071 -0.00056 -0.00034 -0.00042 -0.00080 -0.00057 -0.00065 0.00006 -0.00001 0.00009 0.00002 -0.00007 -0.00002 -0.00010 -0.00005 0.00034 0.00030 0.00010 0.00006 -0.00030 -0.00020 -0.00024 -0.00013 -0.00018 -0.00028 -0.00014 -0.00025 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00007 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00005 3.41207 3.40831 2.73659 2.73270 2.62985 2.68829 2.68567 2.90700 2.71167 2.67299 2.87305 2.70041 2.89239 2.67441 2.67569 2.65255 2.06291 2.67366 2.64976 2.06543 2.66883 2.06758 2.66796 2.06810 2.67228 2.06949 2.67295 2.06948 2.07012 2.18912 2.01917 2.07475 1.86417 1.89044 1.87164 1.90087 1.87855 2.04999 2.06936 2.18293 2.03088 2.09666 2.09065 2.09588 2.13188 2.08113 2.07016 2.12815 2.04608 2.10888 1.83293 1.84944 2.03406 1.86610 1.93269 1.93822 2.08074 2.10847 2.09392 2.09164 2.09018 2.10113 2.09187 2.09116 2.09995 2.12187 2.06130 2.10001 2.09790 2.08872 2.09655 2.09763 2.08885 2.09669 2.09145 2.09590 2.09579 0.91885 -1.10243 3.04087 -2.20418 2.05773 -0.08216 -3.08443 0.06243 0.03806 -3.09827 3.11223 -0.02421 -0.01209 3.13465 -2.52265 0.62217 -0.52245 2.62237 1.62881 -1.50955 3.09106 -0.03719 -0.05534 3.09960 0.08218 2.17523 -2.03747 -3.05425 -0.96120 1.10928 -3.13876 0.02614 -0.00040 -3.11869 3.13818 -0.02557 -0.00018 3.11925 -0.01609 3.13672 3.12039 -0.01000 0.01988 -3.11948 -3.13444 0.00938 -3.12199 0.01745 0.00848 -3.13526 0.00342 -3.13187 3.12156 -0.01373 -0.00224 3.13238 -3.12156 0.01306 -0.00583 -3.13802 3.12943 -0.00276 0.00524 3.13743 -3.12935 0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.003925 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.837856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 17 19 19 20 20 21 13 18 9 9 14 14 14 9 10 12 11 13 14 16 17 15 22 18 18 23 19 24 20 25 21 26 21 27 28 1.8056 1.8036 1.4481 1.4461 1.3917 1.4226 1.4212 1.5383 1.435 1.4145 1.5204 1.429 1.5306 1.4153 1.4159 1.4037 1.0917 1.4149 1.4022 1.093 1.4123 1.0941 1.4119 1.0944 1.4141 1.0951 1.4144 1.0951 1.0955 -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 = 0.0|-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 9 9 10 3 3 3 4 4 8 8 8 13 9 9 16 8 8 15 1 1 10 5 5 5 6 6 7 12 12 18 11 11 19 11 11 20 2 2 13 16 16 21 17 17 21 19 19 20 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 12 12 4 8 11 8 11 11 13 14 14 16 17 17 15 22 22 10 18 18 6 7 10 7 10 10 18 23 23 19 24 24 20 25 25 13 15 15 21 26 26 21 27 27 20 28 28 125.4291 115.6861 118.8763 106.8133 108.3019 107.25 108.924 107.6287 117.4445 118.5669 125.0695 116.3629 120.1223 119.7921 120.0853 122.145 119.24 118.6144 121.9351 117.2346 120.8261 105.0152 105.9723 116.5356 106.9225 110.7321 111.0563 119.2191 120.8059 119.9719 119.8415 119.756 120.3889 119.8552 119.8162 120.3162 121.5743 118.1032 120.3224 120.2008 119.6776 120.1207 120.1849 119.6799 120.134 119.8315 120.0846 120.0817 -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 = 0.0001|-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 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 10 10 10 12 12 12 9 9 12 12 9 9 10 10 3 3 4 4 8 8 8 8 14 14 8 8 8 13 13 13 9 9 17 17 9 9 16 16 8 8 22 22 1 1 10 10 12 12 23 23 11 11 24 24 11 11 25 25 16 16 26 26 17 17 27 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 4 11 3 4 11 13 14 13 14 15 22 15 22 16 17 16 17 16 17 1 18 1 18 5 6 7 5 6 7 19 24 19 24 20 25 20 25 18 23 18 23 2 15 2 15 2 13 2 13 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 52.6083 -63.207 174.1907 -126.3178 117.8669 -4.7353 -176.6892 3.6262 2.2055 -177.4791 178.3062 -1.4122 -0.6944 179.5871 -144.5778 35.609 -29.9657 150.221 93.297 -86.5162 177.0729 -2.1587 -3.2153 177.5532 4.7406 124.6508 -116.7145 -174.9503 -55.04 63.5947 -179.841 1.4984 -0.0283 -178.6889 179.8087 -1.4639 -0.0046 178.7228 -0.941 179.7034 178.7791 -0.5764 1.1567 -178.7219 -179.5768 0.5446 -178.8667 1.016 0.4943 -179.623 0.1971 -179.4418 178.8491 -0.7897 -0.1311 179.4683 -178.852 0.7474 -0.3321 -179.7959 179.3052 -0.1587 0.2989 179.7628 -179.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.0478159999998 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077350 0.000000 5.419528 6.693350 0.000000 5.662670 6.611560 2.102929 0.000000 4.243413 6.376365 2.176887 2.812289 0.000000 2.826613 5.351380 4.003880 3.947315 2.105067 0.000000 2.841013 5.396004 3.523465 4.528063 2.108303 2.122883 0.000000 3.999318 4.517307 2.376464 2.338064 2.976073 3.533059 3.525060 0.000000 5.292487 6.041655 1.358549 1.359661 2.820729 4.124476 4.093475 1.527473 0.000000 2.703715 4.010967 2.901157 3.100154 2.451737 2.380691 2.382129 1.405036 2.589323 0.000000 6.541555 6.775686 2.334162 2.380769 4.258036 5.633284 5.437463 2.580081 1.517505 3.883250 0.000000 4.482660 3.981602 3.570320 3.284643 4.376265 4.662987 4.683452 1.406142 2.498123 2.426329 2.859907 0.000000 1.706715 2.694485 4.264394 4.371187 3.683810 2.896331 2.920025 2.424023 3.859336 1.409109 4.979652 2.776110 0.000000 2.911378 5.150074 2.875679 3.349213 1.336245 1.344992 1.344609 2.599524 3.145367 1.513688 4.612249 3.859635 2.468299 0.000000 3.982959 2.693319 4.750502 4.504307 5.172162 4.952073 4.990179 2.444505 3.805725 2.825146 4.237220 1.394464 2.423110 4.333451 0.000000 7.560647 7.566098 3.483419 2.772328 5.241587 6.507532 6.634710 3.575543 2.546030 4.916934 1.400579 3.596985 5.958190 5.661828 4.927839 0.000000 6.931842 7.019075 2.844626 3.651804 4.920683 6.386979 5.732688 3.251599 2.513508 4.443379 1.404262 3.357572 5.408353 5.197377 4.569371 2.427932 0.000000 2.680824 1.708547 5.022354 4.942627 4.886529 4.215075 4.252585 2.808840 4.333374 2.443915 5.123299 2.405109 1.399763 3.780790 1.396253 5.964988 5.462324 0.000000 8.758517 8.478722 4.626874 4.162435 6.543859 7.869936 7.853760 4.773066 3.825359 6.154277 2.422445 4.556286 7.112918 6.964316 5.788360 1.399083 2.796601 6.960893 0.000000 8.222498 7.995930 4.167446 4.790673 6.288862 7.769307 7.108953 4.535792 3.803251 5.783209 2.425220 4.370784 6.659866 6.591980 5.487837 2.800283 1.396524 6.536527 2.420756 0.000000 9.054039 8.676224 4.903387 4.996464 6.991450 8.424179 8.060786 5.167109 4.317371 6.522071 2.800194 4.885295 7.419891 7.363932 6.037517 2.425198 2.422621 7.215407 1.397439 1.399206 0.000000 5.578338 4.838502 3.866760 3.438052 5.069580 5.595893 5.617351 2.171718 2.671885 3.421227 2.436127 1.095854 3.871885 4.762785 2.145368 2.887592 2.916037 3.391556 3.645611 3.669359 3.984084 0.000000 4.845034 2.852790 5.685092 5.353079 6.248762 6.006795 6.053759 3.434644 4.664346 3.917975 4.830180 2.166255 3.415437 5.425715 1.092868 5.344559 5.060691 2.164239 6.004653 5.755221 6.194029 2.474180 0.000000 7.593490 7.691529 3.804116 2.466438 5.217574 6.312231 6.782881 3.761396 2.779513 5.002247 2.175073 3.861799 6.045289 5.665872 5.140566 1.091008 3.424561 6.104983 2.151916 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22401 0.97494 1.00873 1.09766 0.91617 1.78418 1.80339 1.80119 0.22822 0.22632 0.22709 0.69467 0.94263 0.90744 0.52911 0.87050 0.90661 0.74383 1.22402 0.97465 1.00939 1.09379 0.91671 1.79335 1.79355 1.80185 0.22735 0.22747 0.22735 0.81222 0.81372 0.91252 0.70863 0.70957 0.93663 1.13094 0.86127 1.02371 0.91599 1.43249 1.20725 1.30841 0.47345 0.36357 0.42880 1.13093 0.86130 1.02372 0.91074 1.42041 1.33817 1.18823 0.48137 0.45249 0.34271 1.13096 0.86122 1.03052 0.89924 1.31868 1.22023 1.40894 0.38880 0.36398 0.48792 1.13096 0.86127 1.02835 0.89823 1.25800 1.39818 1.29057 0.37999 0.47757 0.40123 1.13095 0.86127 1.02827 0.89808 1.36171 1.39997 1.18537 0.45405 0.47842 0.32662 1.17430 0.81377 0.75379 0.42807 0.89078 0.92844 0.80243 -0.08830 -0.15499 0.21066 1.17454 0.81353 0.78460 0.46561 0.98226 0.79053 0.67319 0.05935 0.08844 0.06152 1.17422 0.81385 0.74834 0.41383 0.92335 0.87417 0.84573 -0.21299 -0.00746 0.18797 1.17429 0.81384 0.75226 0.41484 0.87114 0.82203 0.93612 -0.08622 0.19466 -0.17847 1.17434 0.81395 0.75461 0.56296 0.95420 0.91586 0.76271 0.16054 0.03918 0.22489 1.17428 0.81377 0.73905 0.68562 0.83334 0.93923 0.84815 -0.02442 -0.01133 0.23766 1.17459 0.81376 0.81479 0.26764 0.75554 0.90397 0.72956 0.09145 0.11475 0.08099 1.17436 0.81402 0.75469 0.51804 0.89837 0.96207 0.76695 -0.02712 0.17373 0.20271 1.17435 0.81402 0.75140 0.55188 0.90230 0.78034 0.94742 0.06725 0.20706 0.20675 1.17435 0.81397 0.75286 0.53292 0.91651 0.78148 0.93096 0.10093 0.20429 0.14087 1.17432 0.81386 0.74680 0.63681 0.89194 0.87581 0.84715 0.05723 -0.09138 0.22893 1.17439 0.81412 0.75596 0.51623 0.90597 0.77836 0.93686 0.07548 0.20421 0.05608 1.17438 0.81412 0.75596 0.51796 0.89887 0.77925 0.94384 0.01457 0.21052 0.11583 1.17440 0.81412 0.75713 0.53162 0.92090 0.77757 0.91808 0.14942 0.21940 -0.02821 0.51039 0.21335 0.51048 0.22075 0.51405 0.21683 0.51559 0.22536 0.51768 0.24294 0.51766 0.24308 0.51770 0.24320 -3.9724 -5.2736 -0.0673 6.6027 -123.7290 -136.2045 -128.2421 2.2596 0.0853 -0.5849 5.6628 -6.8126 1.1498 2.2596 0.0853 -0.5849 -226.0674 62.3717 21.7006 -48.8940 -1.2206 11.3662 -69.9256 27.1039 10.7195 -1.7394 -6034.0008 -2187.0336 -544.5739 358.6202 162.0400 195.9506 -57.0499 196.2559 -43.0471 -1495.1592 -1102.5749 -484.6690 -2.3053 67.8348 84.5693 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 0 334.0478159999998 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.186441 0.000000 5.672464 6.804757 0.000000 5.838444 6.860135 2.323718 0.000000 4.458000 6.567581 2.548407 2.552583 0.000000 2.926524 5.482060 4.437874 3.973012 2.233043 0.000000 3.026151 5.606898 3.640249 4.454817 2.246128 2.284829 0.000000 4.149662 4.644021 2.421258 2.429072 2.979360 3.619170 3.570851 0.000000 5.474764 6.173919 1.448123 1.446081 2.832264 4.278819 4.138603 1.538299 0.000000 2.834023 4.146733 3.047119 3.139585 2.486554 2.430663 2.434245 1.434953 2.642854 0.000000 6.752238 6.897423 2.390465 2.394641 4.306795 5.765737 5.582353 2.614132 1.520359 3.969482 0.000000 4.605451 4.068819 3.518936 3.463006 4.387768 4.735757 4.732515 1.414460 2.500655 2.453598 2.855133 0.000000 1.805579 2.815526 4.365910 4.464854 3.759324 2.929078 3.007935 2.462143 3.917576 1.428984 5.062657 2.801804 0.000000 3.069032 5.320754 3.144730 3.272548 1.391714 1.422587 1.421168 2.631684 3.207119 1.530607 4.715469 3.897243 2.515401 0.000000 4.077351 2.757134 4.712052 4.686163 5.210517 5.006058 5.061967 2.466527 3.824398 2.855122 4.247996 1.403672 2.443612 4.381681 0.000000 7.576885 7.495225 3.639552 2.756082 5.146483 6.431295 6.660605 3.492246 2.544451 4.842278 1.415289 3.495091 5.860892 5.605167 4.801895 0.000000 7.377426 7.339746 2.774734 3.665221 5.153969 6.721086 6.095315 3.430907 2.540723 4.729228 1.415871 3.462666 5.709971 5.506097 4.726290 2.452910 0.000000 2.756841 1.803607 5.046508 5.089895 4.953515 4.255170 4.343838 2.840928 4.373327 2.473045 5.170966 2.420337 1.414869 3.836175 1.402196 5.840089 5.707237 0.000000 8.832812 8.429041 4.767274 4.139075 6.511622 7.834024 7.969197 4.739804 3.840838 6.141101 2.446764 4.482449 7.071644 6.974442 5.686600 1.412251 2.827789 6.875864 0.000000 8.662173 8.290736 4.146264 4.791293 6.517370 8.072777 7.503894 4.694507 3.838224 6.052144 2.447104 4.456757 6.946830 6.894943 5.622440 2.828181 1.411865 6.763036 2.447538 0.000000 9.319877 8.793631 4.973652 4.984168 7.102349 8.562607 8.338468 5.235235 4.348219 6.658162 2.827872 4.891173 7.548754 7.532958 6.051096 2.450207 2.449921 7.287105 1.414149 1.414429 0.000000 5.696435 4.908400 3.753732 3.641550 5.059607 5.671379 5.647145 2.168160 2.650347 3.442847 2.376335 1.091659 3.893361 4.791471 2.151678 2.814662 2.868746 3.402674 3.571909 3.614099 3.915426 0.000000 4.922258 2.871045 5.611703 5.557557 6.283903 6.056543 6.123906 3.455555 4.676521 3.948065 4.821255 2.176308 3.433637 5.474082 1.092981 5.216136 5.165080 2.166111 5.880697 5.834918 6.163863 2.486326 0.000000 7.412292 7.469926 3.991661 2.426338 4.949301 6.033405 6.630951 3.563611 2.745844 4.759477 2.176507 3.691462 5.772812 5.424521 4.916258 1.094115 3.442164 5.832678 2.180558 3.922128 3.443529 3.210836 5.387740 0.000000 7.047526 7.191482 2.473495 4.028631 4.964018 6.569614 5.586739 3.457141 2.740650 4.554412 2.177911 3.637237 5.498947 5.242600 4.784902 3.442750 1.094394 5.595229 3.922024 2.179667 3.443125 3.294631 5.299875 4.343054 0.000000 9.564137 9.059422 5.728326 4.777676 7.265359 8.480180 8.830972 5.559587 4.716518 6.924937 3.437615 5.249432 7.814617 7.746749 6.368491 2.173768 3.922890 7.570782 1.095131 3.441197 2.180242 4.340696 6.481552 2.507992 5.017067 0.000000 9.282668 8.829769 4.793591 5.759614 7.274406 8.868998 8.074252 5.490828 4.712661 6.784309 3.437992 5.210409 7.613081 7.619177 6.266469 3.923276 2.173440 7.388002 3.441236 1.095124 2.180631 4.402312 6.407654 5.017164 2.506579 4.348316 0.000000 10.352618 9.654473 6.032935 6.044380 8.190735 9.651254 9.417792 6.299932 5.443674 7.727468 3.923324 5.861407 8.570658 8.626480 6.938697 3.442493 3.442191 8.225108 2.180128 2.180349 1.095460 4.837684 6.931895 4.348959 4.348345 2.512843 2.513292 0.000000 0.4098018 0.1721472 0.1336573 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= 232 232 233 233 233 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9299 LenP2D= 29566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.99D-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= 230 231 231 231 232 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1955.31897593855 -1955.36146227047 -0.042486331919 -1955.60573368180 -0.244271411328 -1955.60944560987 -0.003711928071 -1955.64476053646 -0.035314926587 -1955.64550588243 -0.000745345971 -1955.64556031378 -0.000054431356 -1955.64559550074 -0.000035186960 -1955.64559699911 -0.000001498364 -1955.64552719982 0.000069799287 -1955.64552975877 -0.000002558948 -1955.64552889047 0.000000868298 -1955.64552998501 -0.000001094544 -1955.64552999209 -0.000000007079 -1955.64552999289 -0.000000000794 -1955.64552999297 -0.000000000081 -1955.64552999299 -0.000000000018 -1955.64552999 17 1.950241461373e+03 -8.714963634533e+03 2.762973139152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56285779e+00 -2.07479988e+00 -2.64766813e-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 17 17 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.050779344 0.005783995 -0.010606745 0.031313648 -0.036419945 -0.004990098 -0.016295981 0.032607111 -0.060143492 0.001192405 0.016297453 0.069891093 -0.035113763 0.040001962 0.017030961 0.048750876 0.001851378 0.055993166 0.023007440 0.001958077 -0.070570283 -0.011832902 -0.003653038 -0.001411698 -0.007211692 -0.043395155 -0.011704846 0.000403492 0.002979907 -0.000241953 0.005240251 0.000132312 0.002279332 -0.008789056 -0.003974904 0.002357707 -0.027775212 -0.003560833 0.006175314 -0.018686631 -0.019038105 0.003334467 -0.003396573 -0.005224904 0.001708075 0.003797639 0.001724687 0.009735721 0.006283579 0.001542668 -0.006771864 -0.023214170 0.015939283 0.004023644 -0.006464839 -0.001074442 0.007794907 -0.002717738 -0.001863002 -0.009620595 -0.010482067 -0.004569459 -0.001455882 0.001781735 0.002054061 -0.001204111 0.000683175 -0.000457763 -0.000101102 0.003174922 0.001869874 0.001215101 0.002317530 0.001331816 -0.001608350 -0.002193762 -0.000512336 0.002954764 -0.000963706 -0.000761960 -0.003544593 -0.003587941 -0.001568740 -0.000518641 0.070570283 0.020321092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1955.69218368146 -1955.69230178300 -0.000118101541 -1955.69230183247 -0.000000049470 -1955.69241013857 -0.000108306093 -1955.69241148613 -0.000001347568 -1955.69241098527 0.000000500860 -1955.69241237835 -0.000001393072 -1955.69241243210 -0.000000053755 -1955.69241243247 -0.000000000374 -1955.69241243261 -0.000000000139 -1955.69241243267 -0.000000000052 -1955.69241243 11 1.948381937048e+03 -8.613805912868e+03 2.713643984095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000187237 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H7Cl2F5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.0478159999998 0 1 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31041.inp" -scrdir="/scratch/" chk=000187237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187237 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 35 35 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000218 0.000065 0.119754 0.031428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1996.0875647375 240 556 240 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 334.0478159999998 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.186441 0.000000 5.672464 6.804757 0.000000 5.838444 6.860136 2.323718 0.000000 4.458000 6.567582 2.548407 2.552583 0.000000 2.926524 5.482061 4.437874 3.973013 2.233043 0.000000 3.026151 5.606898 3.640250 4.454817 2.246128 2.284828 0.000000 4.149662 4.644021 2.421258 2.429072 2.979360 3.619170 3.570850 0.000000 5.474764 6.173920 1.448122 1.446082 2.832264 4.278818 4.138603 1.538299 0.000000 2.834023 4.146734 3.047118 3.139585 2.486554 2.430662 2.434245 1.434953 2.642854 0.000000 6.752238 6.897423 2.390465 2.394640 4.306795 5.765736 5.582353 2.614131 1.520359 3.969481 0.000000 4.605452 4.068820 3.518936 3.463006 4.387768 4.735757 4.732515 1.414461 2.500655 2.453599 2.855132 0.000000 1.805579 2.815526 4.365909 4.464854 3.759324 2.929077 3.007934 2.462143 3.917576 1.428984 5.062656 2.801805 0.000000 3.069032 5.320754 3.144729 3.272548 1.391714 1.422588 1.421168 2.631683 3.207118 1.530607 4.715469 3.897244 2.515400 0.000000 4.077351 2.757135 4.712052 4.686163 5.210517 5.006058 5.061967 2.466527 3.824398 2.855122 4.247996 1.403673 2.443612 4.381681 0.000000 7.576885 7.495225 3.639551 2.756081 5.146483 6.431295 6.660604 3.492246 2.544452 4.842278 1.415289 3.495090 5.860892 5.605167 4.801894 0.000000 7.377425 7.339747 2.774734 3.665221 5.153969 6.721086 6.095314 3.430907 2.540723 4.729228 1.415872 3.462665 5.709970 5.506096 4.726290 2.452910 0.000000 2.756841 1.803608 5.046508 5.089895 4.953515 4.255170 4.343837 2.840927 4.373326 2.473045 5.170965 2.420337 1.414869 3.836175 1.402196 5.840088 5.707236 0.000000 8.832812 8.429042 4.767274 4.139075 6.511622 7.834024 7.969197 4.739804 3.840838 6.141101 2.446764 4.482449 7.071644 6.974442 5.686600 1.412251 2.827790 6.875863 0.000000 8.662173 8.290737 4.146264 4.791293 6.517370 8.072777 7.503894 4.694507 3.838225 6.052144 2.447105 4.456756 6.946829 6.894942 5.622440 2.828181 1.411866 6.763036 2.447539 0.000000 9.319877 8.793631 4.973652 4.984167 7.102350 8.562607 8.338468 5.235235 4.348219 6.658162 2.827872 4.891172 7.548753 7.532957 6.051096 2.450207 2.449921 7.287105 1.414150 1.414429 0.000000 5.696435 4.908400 3.753732 3.641550 5.059608 5.671379 5.647145 2.168160 2.650347 3.442848 2.376334 1.091658 3.893361 4.791471 2.151679 2.814661 2.868746 3.402674 3.571908 3.614099 3.915426 0.000000 4.922258 2.871045 5.611702 5.557557 6.283903 6.056543 6.123906 3.455554 4.676521 3.948065 4.821254 2.176307 3.433637 5.474081 1.092981 5.216135 5.165079 2.166111 5.880697 5.834918 6.163862 2.486326 0.000000 7.412292 7.469926 3.991662 2.426338 4.949302 6.033405 6.630951 3.563612 2.745845 4.759477 2.176507 3.691462 5.772812 5.424521 4.916258 1.094115 3.442165 5.832678 2.180558 3.922128 3.443530 3.210836 5.387740 0.000000 7.047525 7.191482 2.473495 4.028631 4.964018 6.569614 5.586739 3.457141 2.740650 4.554412 2.177911 3.637236 5.498947 5.242600 4.784902 3.442749 1.094393 5.595228 3.922024 2.179666 3.443125 3.294631 5.299874 4.343054 0.000000 9.564137 9.059423 5.728326 4.777676 7.265360 8.480181 8.830972 5.559587 4.716519 6.924938 3.437615 5.249432 7.814617 7.746749 6.368491 2.173768 3.922890 7.570782 1.095130 3.441197 2.180241 4.340696 6.481552 2.507992 5.017067 0.000000 9.282669 8.829770 4.793591 5.759614 7.274406 8.868998 8.074252 5.490829 4.712661 6.784309 3.437993 5.210409 7.613081 7.619177 6.266469 3.923276 2.173440 7.388002 3.441237 1.095124 2.180631 4.402312 6.407654 5.017164 2.506579 4.348315 0.000000 10.352619 9.654474 6.032935 6.044380 8.190736 9.651254 9.417792 6.299933 5.443675 7.727468 3.923324 5.861407 8.570658 8.626480 6.938697 3.442494 3.442192 8.225108 2.180128 2.180349 1.095461 4.837685 6.931895 4.348959 4.348346 2.512842 2.513292 0.000000 C14H7Cl2F5 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 0 334.0478159999998 AuxInfo=1/0/N:21,19,20,16,17,12,15,11,8,18,10,13,9,14,2,1,3,4,5,6,7/E:(2,3)(4,5)(17,18)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClFFFFFC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s3s4s8;s8;s9;s8;s1s10;s5s6s7s10;s12;s11;s11;s2s13s15;s16;s17;s19s20;s12;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098018 0.1721472 0.1336573 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= 11026 NPrTT= 56405 LenC2= 9299 LenP2D= 29566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.99D-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= 231 231 231 232 233 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1955.36781343178 -1955.36617209121 0.001641340569 -1955.65497490428 -0.288802813072 -1955.65713765112 -0.002162746832 -1955.69100349922 -0.033865848106 -1955.69219312111 -0.001189621883 -1955.69224662290 -0.000053501793 -1955.69227162180 -0.000024998901 -1955.69237521450 -0.000103592695 -1955.69237605259 -0.000000838090 -1955.69237603527 0.000000017320 -1955.69237771485 -0.000001679583 -1955.69237775874 -0.000000043895 -1955.69237776161 -0.000000002865 -1955.69237776179 -0.000000000182 -1955.69237776176 0.000000000034 -1955.69237776 16 1.948382242472e+03 -8.613806381792e+03 2.713644196821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194674 IEndB= 194674 NGot= 402653184 MDV= 402532991 LenX= 402532991 LenY= 402474950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.51D-14 1.15D-09 XBig12= 4.31D+02 8.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.51D-14 1.15D-09 XBig12= 8.86D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 1.51D-14 1.15D-09 XBig12= 7.09D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 1.51D-14 1.15D-09 XBig12= 1.79D-03 4.33D-03. 79 vectors produced by pass 4 Test12= 1.51D-14 1.15D-09 XBig12= 7.19D-07 1.16D-04. 22 vectors produced by pass 5 Test12= 1.51D-14 1.15D-09 XBig12= 9.43D-11 7.57D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.15D-09 XBig12= 1.75D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.374 -9.836 154.837 4.015 0.030 117.416 409.304 -30.403 299.672 12.746 0.455 237.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893.400S 2017-10-12T16:38:43.000+02:00 -100.73794 -100.73489 -24.30934 -24.30418 -24.30343 -24.28334 -24.28308 -10.16651 -10.09290 -10.01988 -10.01333 -9.99379 -9.98159 -9.96329 -9.95715 -9.94779 -9.93471 -9.93446 -9.93363 -9.93263 -9.93258 -9.21684 -9.21389 -7.04311 -7.04050 -7.02884 -7.02796 -7.02579 -7.02468 -1.19675 -1.13546 -1.11789 -1.11225 -1.08700 -0.87161 -0.81710 -0.81099 -0.80349 -0.74647 -0.74159 -0.70558 -0.70222 -0.66682 -0.63805 -0.59671 -0.58953 -0.57432 -0.55295 -0.52977 -0.52356 -0.52080 -0.50602 -0.49367 -0.48527 -0.47468 -0.45622 -0.44549 -0.43308 -0.42383 -0.41850 -0.40999 -0.40057 -0.39949 -0.39355 -0.39198 -0.38350 -0.36937 -0.36462 -0.35605 -0.35460 -0.35064 -0.34785 -0.34484 -0.34076 -0.33577 -0.32774 -0.32374 -0.32243 -0.30948 -0.30757 -0.28213 -0.27234 -0.25747 -0.25462 -0.25199 -0.11373 -0.09437 -0.07922 -0.06924 -0.06310 -0.01626 0.01041 0.02203 0.03410 0.04590 0.05414 0.07268 0.07901 0.08819 0.10313 0.11071 0.12310 0.12535 0.12953 0.13820 0.14337 0.16132 0.16693 0.18978 0.19761 0.20368 0.21879 0.22506 0.22603 0.22784 0.23605 0.25141 0.26728 0.27029 0.27807 0.28131 0.28492 0.30046 0.31639 0.31924 0.32652 0.33011 0.33172 0.33700 0.33974 0.35351 0.35562 0.36229 0.36422 0.37294 0.37933 0.38015 0.39379 0.39653 0.40165 0.40580 0.41517 0.42630 0.45475 0.46240 0.47064 0.48184 0.49762 0.50563 0.51450 0.52119 0.54167 0.55299 0.58544 0.59585 0.60120 0.61205 0.62357 0.62762 0.63649 0.63947 0.67437 0.68690 0.69218 0.69635 0.69856 0.72026 0.74301 0.76711 0.78651 0.79865 0.80620 0.84426 0.87083 0.87846 0.88129 0.89269 0.90682 0.92877 0.93013 0.94306 0.94376 0.95753 0.98765 1.01239 1.01393 1.01924 1.06009 1.06964 1.07829 1.08866 1.10122 1.12638 1.13351 1.15671 1.17890 1.19064 1.20370 1.22814 1.25291 1.26296 1.27850 1.31212 1.31824 1.44090 1.46973 1.76632 1.89653 1.90954 2.12491 2.20317 5.83438 5.84052 5.86858 5.87474 5.89522 5.95152 8.73364 8.90809 22.18307 22.33953 22.39084 22.48953 22.52247 22.52932 22.53185 22.59627 22.62833 22.64375 22.65419 22.66502 22.74444 22.75535 52.89666 52.95298 52.97747 53.04812 53.07053 217.63046 217.82434 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 Cl Cl F F F F F C C C C C C C C C C C C C C H H H H H H H 0.066582 0.028799 -0.178967 -0.177848 -0.122689 -0.151162 -0.149695 0.241345 0.113625 0.289574 0.263677 -0.357954 -0.206273 0.261317 -0.234191 -0.363379 -0.352464 -0.099569 -0.220067 -0.220652 -0.227798 0.279803 0.273640 0.267862 0.265061 0.237563 0.237307 0.236554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl F F F F F C C C C C C C C C C C C C C 0.066582 0.028799 -0.178967 -0.177848 -0.122689 -0.151162 -0.149695 0.241345 0.113625 0.289574 0.263677 -0.078151 -0.206273 0.261317 0.039449 -0.095517 -0.087403 -0.099569 0.017496 0.016655 0.008756 0.00000 -1.59859146e+00 2.30523343e+00 -2.66971932e-02 2.36374202e+02 -9.83551866e+00 1.54837026e+02 4.01489723e+00 3.02131665e-02 1.17415726e+02 -5.8428 -4.3635 -0.0020 -0.0008 -0.0003 4.0871 11.4170 38.7700 57.8329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0207 38.7609 57.8280 67.5219 71.6776 87.5147 155.2558 163.6883 170.1883 202.1356 215.7132 228.5008 232.5655 244.0980 269.4470 295.6754 314.6727 341.5119 375.8240 401.8591 412.3799 439.5949 452.1237 466.8507 469.8104 503.1789 557.1496 586.0926 592.1439 607.0840 614.1268 632.2450 664.6466 703.3206 741.7394 748.3799 761.1980 785.3397 830.4001 858.9136 928.2769 940.9910 949.0773 964.2631 980.4782 982.9367 985.8465 987.6418 991.5271 1003.5326 1031.6862 1070.7393 1093.0335 1140.1362 1171.2997 1176.7008 1192.0948 1196.6883 1243.5427 1257.7087 1319.2185 1338.8837 1357.2203 1383.9367 1436.6485 1443.0430 1483.0766 1559.5908 1584.8593 1594.4265 1613.0316 3134.4856 3145.4865 3157.3607 3166.9044 3170.3579 3175.6635 3188.7443 8.5513 4.4139 6.7510 16.9079 11.1921 10.0777 10.1490 10.7225 10.6732 9.5191 18.1367 15.7343 6.3799 10.5658 18.3861 20.6985 9.1179 8.7806 6.7658 2.8274 9.9707 8.9863 9.3436 11.6928 6.2662 5.6564 11.8339 7.0474 5.7532 6.0791 6.4420 14.0023 7.0211 1.8046 8.6924 8.2835 3.0495 3.2661 1.3854 1.2549 1.8208 5.7825 3.8777 1.4826 9.5490 5.2151 2.0041 3.8629 6.0490 1.3503 2.0903 11.6793 1.6181 2.6627 3.4728 1.0521 1.1461 2.1746 3.7141 2.5823 1.3100 11.2241 4.5937 9.3749 2.2082 2.8208 2.2944 7.9439 6.8957 6.2827 6.0320 1.0855 1.0889 1.0932 1.0962 1.0894 1.1009 1.0965 0.0006 0.0039 0.0133 0.0454 0.0339 0.0455 0.1441 0.1693 0.1821 0.2292 0.4972 0.4840 0.2033 0.3709 0.7865 1.0662 0.5319 0.6034 0.5630 0.2690 0.9990 1.0231 1.1253 1.5015 0.8149 0.8438 2.1643 1.4263 1.1885 1.3200 1.4315 3.2978 1.8274 0.5259 2.8177 2.7334 1.0411 1.1868 0.5628 0.5455 0.9244 3.0167 2.0579 0.8122 5.4086 2.9687 1.1476 2.2201 3.5038 0.8012 1.3108 7.8892 1.1390 2.0393 2.8072 0.8583 0.9596 1.8348 3.3839 2.4066 1.3433 11.8546 4.9855 10.5791 2.6853 3.4608 2.9733 11.3843 10.2049 9.4104 9.2469 6.2837 6.3475 6.4207 6.4778 6.4515 6.5414 6.5690 0.0412 0.0854 0.2177 0.0166 0.9213 0.0494 0.2759 0.2415 0.9444 0.3859 1.4045 0.8643 3.2817 0.3381 0.4701 1.1932 1.5978 4.4770 0.8408 0.0370 7.7841 9.0351 6.8987 4.9506 0.0117 13.6266 23.9483 0.7715 12.0131 2.5119 0.1496 17.3895 19.5455 55.5306 29.6823 1.6958 16.8082 76.7038 44.1673 2.0968 47.9881 44.1067 36.3069 0.5709 19.5050 188.3031 40.2046 127.9990 48.5279 1.4577 3.6797 88.7504 0.0793 103.2546 156.8422 0.0551 10.7174 23.6576 236.9328 161.1100 1.2984 2.5422 87.8503 0.2915 16.8166 22.8603 2.5033 20.9310 3.9037 0.1487 1.8642 0.1239 7.5221 16.6993 11.2625 0.2246 11.2221 1.1369 17 17 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.02 0.01 0.23 -0.01 0.00 -0.03 0.06 -0.03 -0.11 -0.06 0.01 -0.10 0.01 0.01 -0.21 0.15 0.02 0.11 -0.19 -0.04 0.07 0.00 -0.01 -0.13 0.00 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