Gaussian 09 GINC-KIMIK2019 CBGUSER 000179926 EM64L-G09RevD.01 7-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 531.9659191999998 0 1 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16266.inp" -scrdir="/scratch/" chk=000179926.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 000179926 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 35 35 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 18 19 19 20 21 22 22 22 24 25 26 27 27 29 23 26 29 31 28 28 28 30 30 30 16 16 17 17 19 25 32 20 21 25 31 20 21 23 24 23 24 28 33 26 27 29 30 31 1.6994 1.6935 1.6919 1.7002 1.34 1.3425 1.3418 1.3364 1.343 1.3413 1.22 1.2099 1.2147 1.2319 1.376 1.4331 1.0625 1.483 1.4633 1.3617 1.3527 1.439 1.4423 1.3969 1.4082 1.413 1.3881 1.499 1.1061 1.4227 1.4 1.4051 1.5142 1.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 25 11 11 12 13 13 14 25 15 15 20 16 16 19 17 17 19 23 23 24 1 1 20 21 21 22 15 15 18 2 2 25 26 26 29 5 5 5 6 6 7 3 3 27 8 8 8 9 9 10 4 4 18 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 25 32 32 12 20 20 14 21 21 31 20 21 21 19 23 23 19 24 24 24 28 28 20 22 22 22 33 33 18 26 26 25 27 27 29 30 30 6 7 22 7 22 22 27 31 31 9 10 27 10 27 27 18 29 29 127.407 118.1589 114.1636 125.5958 116.2001 118.2001 123.6871 117.9824 118.3293 118.3274 124.9284 118.2812 116.7786 121.4821 118.1192 120.3124 123.4126 115.6894 120.8878 118.9732 118.4805 122.5388 121.3298 117.0212 121.6111 121.0413 118.0452 120.9132 117.2309 119.6753 122.946 119.0629 122.7951 118.1411 119.0634 124.3371 116.5991 104.2224 104.2309 115.855 104.2727 113.4554 113.5712 120.2793 120.4384 119.2823 104.1808 104.3535 117.5808 104.547 112.2829 112.671 117.7533 120.0191 122.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 32 32 19 19 32 32 11 11 12 12 13 13 14 14 31 31 25 25 15 15 21 21 15 15 20 20 16 16 19 19 17 17 19 19 24 24 28 28 23 23 28 28 23 23 23 24 24 24 15 15 18 18 2 2 25 25 26 26 30 30 26 26 26 29 29 29 3 3 27 27 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 29 29 29 29 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 25 25 31 31 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 31 31 31 31 20 21 20 21 18 26 18 26 19 23 19 23 19 24 19 24 15 26 4 29 16 23 16 23 17 24 17 24 1 22 1 22 22 33 22 33 1 20 1 20 21 33 21 33 5 6 7 5 6 7 2 27 2 27 29 30 29 30 3 31 3 31 8 9 10 8 9 10 4 18 4 18 -19.9245 161.3706 166.4299 -12.275 -44.3094 139.9793 129.5511 -46.1602 -40.3391 136.2923 140.3474 -43.0213 -176.7207 2.1224 3.6595 -177.4973 -176.9186 -1.3592 -179.0996 1.2733 -9.3578 174.0838 169.3647 -7.1937 3.8923 -174.8929 -174.9184 6.2964 4.544 -173.1516 -178.7837 3.5207 179.5172 -0.6289 -1.608 178.2459 -176.3632 1.4273 2.67 -179.5396 -2.3764 177.774 178.6317 -1.218 178.382 -61.0959 57.7535 -2.6213 117.9008 -123.2499 -4.1912 176.1488 -179.6465 0.6935 -179.5699 0.1721 0.0765 179.8186 179.7265 -0.1482 -0.0353 -179.9101 0.4115 121.2588 -121.0085 -179.8406 -58.9933 58.7394 -0.0356 179.5833 179.8389 -0.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 21321 NPrTT= 109464 LenC2= 15658 LenP2D= 47055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.91D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00588 0.00784 0.00982 0.01087 0.01448 0.01479 0.01546 0.01564 0.01671 0.01721 0.01841 0.01906 0.01923 0.01939 0.01970 0.02009 0.02029 0.02045 0.02130 0.02166 0.02295 0.02999 0.04054 0.08016 0.09787 0.10122 0.10844 0.10963 0.11382 0.15372 0.15995 0.19938 0.23277 0.23471 0.24334 0.24521 0.24874 0.24935 0.24967 0.24969 0.24997 0.24998 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25006 0.25036 0.25207 0.25561 0.27069 0.28784 0.30111 0.30643 0.30879 0.31634 0.32951 0.33478 0.34899 0.35346 0.36053 0.36271 0.36625 0.37809 0.38696 0.39683 0.40196 0.41614 0.42932 0.43304 0.44206 0.44419 0.46590 0.47778 0.48716 0.51094 0.52524 0.54056 0.56446 0.56732 0.56828 0.57356 0.57796 0.61938 0.72773 0.81925 0.91103 0.96147 0.99054 1.20731 RFO step: Lambda=-1.74701092D-06. 1 2 3 0.00143277 0.00000177 0.00000000 0.00000101 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.39294 3.41818 3.38995 3.40083 2.66910 2.67343 2.66904 2.64171 2.67639 2.67288 2.44314 2.41646 2.42579 2.47826 2.61723 2.64636 1.97206 2.81545 2.78088 2.55562 2.52040 2.72048 2.72426 2.66675 2.65581 2.69160 2.64290 2.85774 2.06497 2.69777 2.67990 2.70212 2.88694 2.67830 2.24241 1.96620 2.06038 2.18377 2.02224 2.07709 2.13779 2.07476 2.07050 2.10561 2.18062 2.08466 2.01762 2.07536 2.07089 2.12961 2.13534 2.02035 2.12741 2.07203 2.13849 2.07234 2.10608 2.07567 2.10016 2.11695 2.06240 2.10379 2.06438 2.10223 2.11389 2.02760 2.17558 2.07999 2.06034 2.16625 2.05660 1.85495 1.85777 1.94153 1.86462 1.97013 1.96722 2.13239 2.08407 2.06672 1.84842 1.85196 2.00984 1.87464 1.93325 1.93820 2.03382 2.10996 2.13935 -0.52818 2.64005 2.79951 -0.31544 -0.34652 2.87289 2.60036 -0.46342 -0.81844 2.19601 2.33627 -0.93246 -2.92341 0.20493 0.23524 -2.91961 -3.09598 -0.03274 -3.12313 0.02960 -0.16638 3.10682 2.94949 -0.06049 0.03131 -3.09622 -3.08607 0.06958 0.08297 -3.00372 3.09328 0.00659 3.13029 -0.02180 -0.02449 3.10660 -3.04574 0.04190 0.06816 -3.12739 -0.03318 3.11916 3.13504 0.00420 3.10565 -1.09407 1.02057 -0.06364 2.01983 -2.14872 -0.07249 3.07475 -3.13404 0.01321 -3.12637 0.01103 0.00905 -3.13673 3.12796 -0.01232 -0.00971 3.13319 0.02121 2.11781 -2.08386 -3.12457 -1.02796 1.05355 0.00623 3.13621 -3.13663 -0.00665 -0.00014 -0.00010 -0.00005 -0.00007 -0.00006 -0.00005 -0.00011 -0.00004 -0.00012 -0.00010 -0.00033 -0.00004 -0.00006 -0.00078 -0.00003 0.00003 -0.00008 0.00003 0.00012 -0.00009 -0.00001 0.00001 -0.00018 -0.00003 0.00006 -0.00008 0.00004 -0.00014 -0.00003 0.00005 0.00003 -0.00005 -0.00006 -0.00001 -0.00011 0.00008 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00022 0.00019 0.00003 -0.00001 -0.00011 0.00012 -0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00009 0.00003 0.00005 -0.00006 0.00007 -0.00001 -0.00006 0.00016 -0.00010 -0.00002 -0.00004 0.00009 -0.00001 -0.00003 0.00000 -0.00010 0.00005 0.00006 -0.00002 -0.00010 0.00012 -0.00003 -0.00003 0.00004 -0.00005 0.00005 0.00001 0.00000 0.00004 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00008 0.00009 0.00002 0.00005 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00006 -0.00007 -0.00005 -0.00006 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00008 0.00003 0.00005 -0.00003 0.00006 -0.00007 0.00001 0.00012 -0.00008 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00008 0.00011 -0.00003 -0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 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2.07262 2.10640 2.07547 2.09999 2.11670 2.06258 2.10387 2.06406 2.10225 2.11413 2.02753 2.17581 2.07984 2.06035 2.16643 2.05640 1.85503 1.85778 1.94188 1.86460 1.96982 1.96712 2.13226 2.08414 2.06678 1.84858 1.85157 2.00998 1.87466 1.93319 1.93831 2.03359 2.11017 2.13937 -0.52995 2.64009 2.79888 -0.31426 -0.34635 2.87384 2.59942 -0.46358 -0.81680 2.19743 2.33902 -0.92993 -2.92315 0.20684 0.23480 -2.91840 -3.09562 -0.03317 -3.12339 0.02975 -0.16498 3.10843 2.94914 -0.06063 0.03126 -3.09802 -3.08447 0.06944 0.08233 -3.00323 3.09240 0.00684 3.12897 -0.02276 -0.02418 3.10728 -3.04474 0.04180 0.06860 -3.12804 -0.03336 3.11860 3.13541 0.00419 3.10662 -1.09296 1.02134 -0.06323 2.02037 -2.14852 -0.07175 3.07475 -3.13247 0.01403 -3.12810 0.01032 0.00814 -3.13663 3.13026 -0.01168 -0.00835 3.13289 0.02173 2.11860 -2.08301 -3.12304 -1.02617 1.05541 0.00478 3.13434 -3.13647 -0.00692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000779 0.000087 0.005816 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.799116e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 18 19 19 20 21 22 22 22 24 25 26 27 27 29 23 26 29 31 28 28 28 30 30 30 16 16 17 17 19 25 32 20 21 25 31 20 21 23 24 23 24 28 33 26 27 29 30 31 1.7955 1.8088 1.7939 1.7996 1.4124 1.4147 1.4124 1.3979 1.4163 1.4144 1.2929 1.2787 1.2837 1.3114 1.385 1.4004 1.0436 1.4899 1.4716 1.3524 1.3337 1.4396 1.4416 1.4112 1.4054 1.4243 1.3986 1.5123 1.0927 1.4276 1.4181 1.4299 1.5277 1.4173 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 19 19 25 11 11 12 13 13 14 25 15 15 20 16 16 19 17 17 19 23 23 24 1 1 20 21 21 22 15 15 18 2 2 25 26 26 29 5 5 5 6 6 7 3 3 27 8 8 8 9 9 10 4 4 18 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 25 32 32 12 20 20 14 21 21 31 20 21 21 19 23 23 19 24 24 24 28 28 20 22 22 22 33 33 18 26 26 25 27 27 29 30 30 6 7 22 7 22 22 27 31 31 9 10 27 10 27 27 18 29 29 128.4808 112.6551 118.0511 125.121 115.8658 119.0085 122.4864 118.8752 118.6309 120.6427 124.9404 119.4423 115.6011 118.9094 118.653 122.0176 122.3461 115.7577 121.8917 118.7187 122.5264 118.7363 120.6692 118.927 120.3306 121.2924 118.1668 120.5381 118.2804 120.4488 121.1169 116.1729 124.6514 119.1749 118.0485 124.1167 117.8343 106.2808 106.4422 111.2415 106.8349 112.8804 112.7132 122.1769 119.4087 118.4144 105.9069 106.1096 115.1553 107.4087 110.7669 111.0508 116.5294 120.8917 122.5758 -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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 25 25 32 32 19 19 32 32 11 11 12 12 13 13 14 14 31 31 25 25 15 15 21 21 15 15 20 20 16 16 19 19 17 17 19 19 24 24 28 28 23 23 28 28 23 23 23 24 24 24 15 15 18 18 2 2 25 25 26 26 30 30 26 26 26 29 29 29 3 3 27 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 29 29 29 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 25 25 31 31 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30 31 31 31 20 21 20 21 18 26 18 26 19 23 19 23 19 24 19 24 15 26 4 29 16 23 16 23 17 24 17 24 1 22 1 22 22 33 22 33 1 20 1 20 21 33 21 33 5 6 7 5 6 7 2 27 2 27 29 30 29 30 3 31 3 31 8 9 10 8 9 10 4 18 4 -30.2626 151.2637 160.4003 -18.0734 -19.8541 164.6043 148.9898 -26.5517 -46.8934 125.8222 133.8586 -53.4258 -167.4988 11.7416 13.4783 -167.2813 -177.3864 -1.8759 -178.9424 1.6957 -9.5329 178.0077 168.9932 -3.4661 1.7937 -177.4006 -176.819 3.9868 4.7538 -172.1006 177.2318 0.3774 179.3526 -1.2491 -1.4032 177.9951 -174.508 2.4007 3.9053 -179.186 -1.901 178.7148 179.6247 0.2405 177.9407 -62.6853 58.4742 -3.6462 115.7277 -123.1128 -4.1536 176.1702 -179.5671 0.7567 -179.1281 0.632 0.5187 -179.7212 179.219 -0.706 -0.5564 179.5186 1.215 121.3415 -119.3965 -179.0244 -58.898 60.364 0.3571 179.6918 -179.7157 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.9659191999998 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466796 0.000000 8.562698 5.406590 0.000000 6.524997 6.167750 3.123002 0.000000 4.247054 9.078022 11.500750 9.300950 0.000000 2.872673 8.779240 11.011690 8.991329 2.117003 0.000000 2.869257 9.088153 10.521467 8.058379 2.116614 2.119157 0.000000 9.318359 2.734092 4.273099 6.380163 11.556567 11.084865 11.275336 0.000000 9.861640 4.132759 2.873382 5.426687 12.229155 11.888930 11.713061 2.113939 0.000000 9.019299 4.128375 2.873272 5.428995 11.910067 11.211550 11.256975 2.115118 2.123101 0.000000 4.026809 3.852906 5.480028 4.839310 7.008812 6.069164 6.352493 5.353234 6.150899 5.166475 0.000000 2.733564 5.778689 5.893653 4.213368 6.454136 5.424032 5.199123 7.077898 7.389256 6.467297 2.161153 0.000000 6.537078 6.158238 9.840191 8.482164 4.765639 5.884204 5.935499 8.801185 9.554118 9.870002 6.389266 7.033802 0.000000 6.698067 4.152205 8.055043 7.207088 6.264876 6.887565 6.926866 6.721086 7.473830 7.911929 5.256661 6.334150 2.157039 0.000000 5.197341 2.965835 5.876013 4.999571 6.447741 6.418336 6.343367 5.268461 5.874881 5.906538 2.915724 4.036218 4.109112 2.569258 0.000000 2.984892 4.751177 5.880262 4.543514 6.145328 5.241374 5.271504 6.358171 6.911032 6.082152 1.220029 1.209866 6.112031 5.289390 3.010719 0.000000 5.953798 5.029750 8.664800 7.433353 5.058334 5.819547 5.856700 7.655296 8.400191 8.665054 5.287092 6.067682 1.214684 1.231859 2.901232 5.090492 0.000000 5.369453 3.974274 3.967166 2.619634 7.621238 7.407839 6.860537 5.143516 4.973066 4.982292 3.021765 3.300000 6.130548 4.712480 2.386181 2.897069 4.997733 0.000000 4.036893 4.139686 6.810510 5.441627 5.119218 5.055432 5.015333 6.491383 7.136931 6.958696 2.889065 3.540135 3.629486 2.845543 1.376023 2.549292 2.558485 3.021735 0.000000 2.703273 4.932738 6.830642 5.213411 4.858794 4.304785 4.283005 7.007509 7.609670 7.090604 2.299008 2.314917 4.751116 4.267659 2.496295 1.483010 3.828507 3.206631 1.438980 0.000000 4.496929 5.027748 8.135718 6.645144 4.238070 4.658966 4.671274 7.577602 8.285590 8.263683 4.227774 4.739264 2.298849 2.317231 2.419557 3.828410 1.463312 4.286086 1.442288 2.453772 0.000000 2.658277 6.881821 9.166701 7.171930 2.407143 2.377179 2.378218 9.245256 9.900022 9.511360 4.638087 4.241908 4.039264 4.741866 4.237257 3.785483 3.728070 5.337901 2.865027 2.452965 2.434327 0.000000 1.699376 6.257843 8.060134 6.136614 3.686841 2.984821 2.960691 8.388340 8.992207 8.421494 3.442148 2.845131 4.895732 5.012560 3.745529 2.470472 4.259040 4.431053 2.459857 1.396863 2.799375 1.413033 0.000000 3.949863 6.341251 9.190613 7.391591 2.830705 3.458749 3.492944 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1.13096 0.86126 1.02943 0.89823 1.22734 1.35109 1.36635 0.36161 0.44357 0.45057 1.13096 0.86125 1.02974 0.89820 1.38768 1.13977 1.41716 0.46733 0.29357 0.49100 1.13261 0.85888 0.98247 0.91894 1.02757 1.26615 1.05389 0.25269 0.39766 0.26679 1.13264 0.85884 0.98778 0.91334 1.22701 1.11398 0.99892 0.36389 0.29188 0.23027 1.13260 0.85890 0.98451 0.90778 1.11895 1.14353 1.08744 0.26614 0.30106 0.34784 1.13255 0.85899 0.97410 0.92168 0.94493 1.31682 1.10278 0.16686 0.42418 0.37933 1.15908 0.83110 0.81425 0.77482 0.94026 1.06164 1.12144 0.10063 0.30161 0.36340 1.15946 0.83056 0.89505 0.57154 1.00321 1.00951 0.97903 0.22587 0.21551 0.10962 1.15947 0.83055 0.89791 0.55865 0.97022 1.01973 1.00105 0.05211 0.18604 0.27546 1.15970 0.83030 0.88289 0.75383 1.09333 0.88345 0.96529 0.18282 0.21227 -0.05970 1.17436 0.81393 0.76719 0.31698 0.85758 0.91349 0.80303 -0.06318 -0.05246 0.13922 1.17421 0.81387 0.75410 0.29832 0.87417 0.83023 0.91323 -0.17696 -0.16638 0.16844 1.17421 0.81389 0.75042 0.40089 0.93158 0.79869 0.89017 -0.13422 -0.01634 0.20197 1.17416 0.81396 0.74704 0.36942 0.87411 0.91927 0.87650 -0.10133 -0.27973 0.14765 1.17432 0.81371 0.74243 0.77240 0.94592 0.85236 0.81253 0.22271 0.05653 0.21882 1.17436 0.81390 0.75191 0.64723 0.93680 0.93355 0.75028 0.22515 0.22661 0.19433 1.17432 0.81403 0.76691 0.27401 0.86219 0.83183 0.86567 0.06644 0.16575 0.00537 1.17425 0.81377 0.73120 0.81510 0.94194 0.86095 0.82807 0.12212 0.22240 -0.01972 1.17423 0.81394 0.75389 0.30612 0.88799 0.85315 0.90209 -0.11477 0.10223 -0.27562 1.17459 0.81379 0.81912 0.23518 0.91775 0.73788 0.73906 0.11261 0.11058 0.08837 1.17425 0.81379 0.73685 0.72290 0.86567 0.85128 0.91376 -0.02400 0.18952 -0.03135 1.17459 0.81379 0.81788 0.24195 0.88730 0.74071 0.76325 0.10754 0.08238 0.09759 1.17427 0.81400 0.75323 0.58503 0.90249 0.85029 0.84788 0.25384 0.22487 -0.02439 0.44786 0.16952 0.49418 0.18631 0.7128 0.9905 0.0951 1.2240 -221.3026 -213.3585 -201.6720 3.7241 7.1893 3.7828 -9.1916 -1.2475 10.4391 3.7241 7.1893 3.7828 -98.3990 50.3162 -85.7504 -33.0216 44.1667 -9.7880 -34.8681 25.7848 -2.8417 -15.9412 -16229.5796 -3129.6095 -2651.9717 582.8281 -87.0469 727.7162 812.6163 -252.2954 668.2623 -2992.7035 -2947.8612 -973.5331 189.4962 -132.4170 192.8150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.9659191999998 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.952060 0.000000 8.733412 5.690147 0.000000 6.174244 6.367380 3.222190 0.000000 4.528815 9.124977 11.515687 9.071378 0.000000 3.121250 9.186675 11.286211 8.830465 2.262020 0.000000 3.121896 9.403664 10.648859 7.847089 2.262545 2.270168 0.000000 9.839107 2.768422 4.500917 6.553898 11.613481 11.571042 11.586159 0.000000 10.181209 4.315244 3.019453 5.575735 12.136666 12.207918 11.814225 2.246183 0.000000 9.585219 4.281013 3.039152 5.603571 12.159062 11.816276 11.722481 2.247687 2.281477 0.000000 4.053968 4.459269 5.952696 4.820373 7.027301 6.156515 6.517768 6.065783 6.811833 5.853738 0.000000 2.928680 6.147901 5.875268 3.629595 6.690375 5.786886 5.492271 7.446789 7.554182 6.851700 2.282289 0.000000 6.728517 6.021973 9.806071 8.414103 4.556556 5.937126 5.946690 8.593829 9.330012 9.841368 6.476252 7.121450 0.000000 6.853158 3.771800 8.117720 7.345868 6.146711 6.927340 7.063763 6.371611 7.311298 7.747633 5.233191 6.366610 2.275093 0.000000 5.296404 2.966196 5.975368 5.023547 6.387864 6.508422 6.471356 5.232884 5.912962 5.935381 2.933477 3.995090 4.173685 2.597683 0.000000 3.052907 5.176610 6.076326 4.255695 6.212684 5.414793 5.441461 6.820675 7.247506 6.565377 1.292853 1.278737 6.160908 5.274710 2.964800 0.000000 6.072410 4.861056 8.662278 7.394642 4.865724 5.823299 5.888329 7.454506 8.237111 8.617796 5.283003 6.085510 1.283671 1.311439 2.910227 5.061143 0.000000 5.302651 4.035634 4.039280 2.676144 7.513299 7.423589 6.883367 5.138374 4.996060 5.014304 3.035681 2.997753 6.098402 4.772685 2.363174 2.709436 4.954268 0.000000 4.146130 4.280961 6.894607 5.325699 5.063216 5.145392 5.123165 6.589997 7.197234 7.130956 2.915387 3.558794 3.689924 2.885475 1.384976 2.523087 2.552231 2.931201 0.000000 2.792842 5.264672 6.957450 4.962484 4.868661 4.432275 4.397109 7.323095 7.802321 7.458257 2.360477 2.388024 4.808425 4.304285 2.504893 1.489874 3.818724 3.065861 1.439616 0.000000 4.606373 5.064858 8.173661 6.528202 4.101126 4.686818 4.718742 7.576110 8.247008 8.374720 4.229602 4.776106 2.374403 2.394762 2.441159 3.803140 1.471579 4.213605 1.441614 2.438093 0.000000 2.779637 7.118755 9.241729 6.921365 2.414449 2.439667 2.435402 9.469515 9.978857 9.839712 4.651880 4.377592 4.112304 4.822625 4.277024 3.807635 3.746033 5.249633 2.893738 2.459720 2.443957 0.000000 1.795467 6.600471 8.178278 5.844720 3.757434 3.114962 3.078198 8.731370 9.176660 8.836191 3.468320 2.983154 4.982014 5.088840 3.784483 2.495490 4.281857 4.322544 2.493618 1.411185 2.813644 1.424334 0.000000 4.074449 6.438416 9.223191 7.208205 2.699093 3.474052 3.521343 8.938212 9.548342 9.613722 4.928195 5.089780 2.716897 3.621817 3.736513 4.289669 2.436838 5.188726 2.488807 2.809469 1.405396 1.398561 2.428801 0.000000 5.759020 2.754607 4.577939 3.960267 7.509768 7.493297 7.267634 4.344937 4.725950 4.723897 2.878748 3.741931 5.452003 3.772109 1.400393 2.995656 4.220753 1.352375 2.508584 3.138701 3.739333 5.283086 4.521500 4.948705 0.000000 7.060185 1.808821 4.121554 4.569736 8.813896 8.786224 8.676617 2.918876 3.568159 3.557794 3.660490 4.853091 6.299529 4.290832 2.454670 4.137838 5.073403 2.421246 3.765253 4.468958 4.882306 6.619961 5.872182 6.185011 1.427600 0.000000 7.819648 2.863560 2.827478 4.120870 9.958721 9.859344 9.595188 2.470562 2.423646 2.426270 4.408157 5.264431 7.599659 5.638713 3.738266 4.847018 6.398995 2.818993 4.954855 5.442870 6.147679 7.709741 6.832264 7.396910 2.454182 1.418143 0.000000 3.121516 8.615628 10.588342 8.062315 1.412426 1.414717 1.412394 10.980474 11.456440 11.304318 5.956979 5.437278 4.990678 6.119907 5.787416 5.067713 4.934920 6.650587 4.405263 3.862401 3.813115 1.512253 2.575258 2.505306 6.776385 8.126134 9.189672 0.000000 7.423516 4.158093 1.793886 2.804729 9.921177 9.757755 9.249031 3.765791 2.983149 2.999832 4.470883 4.687259 8.074861 6.365977 4.185172 4.617332 6.903551 2.413110 5.154808 5.353628 6.427750 7.642933 6.649435 7.530148 2.786498 2.441879 1.429900 9.049053 0.000000 9.269469 3.311032 3.103067 5.334832 11.387598 11.284232 11.102734 1.397931 1.416285 1.414426 5.648989 6.670326 8.739131 6.637862 5.055768 6.251563 7.563383 4.345004 6.346149 6.895792 7.475858 9.158159 8.297932 8.777525 3.890093 2.602941 1.527703 10.651046 2.533458 0.000000 6.188798 4.572953 2.779142 1.799643 8.737428 8.573418 7.921952 4.916179 4.306572 4.325709 3.821505 3.540883 7.357398 5.945039 3.596035 3.608703 6.226700 1.333736 4.261357 4.266244 5.542350 6.476094 5.460884 6.494824 2.333754 2.771199 2.445818 7.822170 1.417294 3.832217 0.000000 6.127572 2.565647 6.546215 5.907813 6.633654 6.958781 7.036567 5.105233 6.000959 6.189952 3.765699 5.023402 3.696351 1.738232 1.043570 3.943229 2.446794 3.249177 2.029932 3.358739 2.536263 4.752395 4.512046 3.934985 2.103478 2.677904 4.060931 6.228454 4.765271 5.184611 4.387364 0.000000 4.945518 7.123019 10.166687 8.172857 2.302906 3.685867 3.765362 9.693199 10.335442 10.519476 5.981379 6.170440 2.319776 3.879901 4.588893 5.381107 2.586291 6.154836 3.461297 3.901885 2.149198 2.168661 3.428829 1.092735 5.854154 7.026736 8.274252 2.708338 8.465305 9.613792 7.459068 4.601742 0.000000 0.2039102 0.0635409 0.0534239 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= 313 314 314 314 314 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 21321 NPrTT= 109464 LenC2= 15540 LenP2D= 46553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.11D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3452.78693142717 -3453.00696354085 -0.220032113685 -3453.23460558139 -0.227642040536 -3449.03617859634 4.198426985045 -3452.77806493445 -3.741886338107 -3453.36729691236 -0.589231977914 -3453.40544101674 -0.038144104379 -3453.41291047881 -0.007469462066 -3453.41745443073 -0.004543951918 -3453.41843550620 -0.000981075470 -3453.41846573340 -0.000030227204 -3453.41848052319 -0.000014789788 -3453.41864235152 -0.000161828328 -3453.41864795059 -0.000005599079 -3453.41863279084 0.000015159758 -3453.41864921513 -0.000016424296 -3453.41865030752 -0.000001092387 -3453.41865032236 -0.000000014836 -3453.41865032552 -0.000000003160 -3453.41865032565 -0.000000000137 -3453.41865032572 -0.000000000065 -3453.41865032572 -0.000000000006 -3453.41865033 22 3.444729687051e+03 -1.638415579723e+04 5.378067220944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381916 IEndB= 381916 NGot= 939524096 MDV= 939278883 LenX= 939278883 LenY= 939158726 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. 2.80419684e-01 3.89676257e-01 3.74180301e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 17 9 9 9 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.014699708 -0.049765226 0.015256484 -0.005428749 0.016563328 -0.052819297 0.038941500 -0.023337537 0.033855940 -0.007901592 -0.011138009 0.045510420 -0.025522704 0.062825766 -0.017921489 -0.015666370 -0.053213039 -0.048414980 -0.001074563 -0.013193513 0.071794845 -0.008011114 0.021077358 -0.061855113 0.043458598 0.043117926 0.038922701 0.004369408 -0.071878485 0.004478290 0.068680312 -0.009340322 -0.072080768 -0.009720130 -0.060448183 0.080740013 -0.073042895 0.063659223 -0.015725783 0.091916167 0.020497546 -0.020501700 0.028644525 0.000522904 -0.001066246 -0.041061593 0.062737794 -0.007977626 -0.013261690 -0.065299128 0.028366050 0.006727336 -0.002665951 -0.007650740 0.006878614 0.009487769 -0.006000077 -0.001287201 0.017044186 0.000222651 -0.011637744 -0.017562262 0.008711271 0.003716215 0.005060662 -0.000750214 0.007650900 0.024152737 -0.008898970 -0.005659851 0.011097558 -0.005322580 -0.013766046 0.002268889 0.004448399 -0.007390506 -0.006748811 0.040391441 0.001280362 0.000903010 -0.003358645 0.026586886 0.009784836 -0.006546081 -0.031035815 0.014413965 -0.012709126 -0.026194262 0.006155824 0.008591600 -0.005305137 0.013458574 -0.040909059 -0.016096946 -0.014193349 0.006928329 0.004913794 -0.006046040 0.002290060 0.091916167 0.032150964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3453.50429806837 -3453.50435954955 -0.000061481184 -3453.50433388240 0.000025667154 -3453.50435995683 -0.000026074439 -3453.50436154761 -0.000001590779 -3453.50436148736 0.000000060252 -3453.50436166883 -0.000000181470 -3453.50436168058 -0.000000011750 -3453.50436168077 -0.000000000191 -3453.50436168127 -0.000000000496 -3453.50436168118 0.000000000085 -3453.50436168 11 3.441757913163e+03 -1.621592749326e+04 5.295955607376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381916 IEndB= 381916 NGot= 939524096 MDV= 939278883 LenX= 939278883 LenY= 939158726 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.767247 -100.767116 -100.758424 -100.747561 -24.339718 -24.338113 -24.332774 -24.332710 -24.332149 -24.331542 -18.848745 -18.848225 -18.846720 -18.842671 -14.260479 -14.256397 -14.106369 -14.079348 -10.196960 -10.191645 -10.063710 -10.062363 -10.058766 -10.057625 -10.046969 -10.043134 -10.040086 -10.035536 -10.027422 -10.010199 -9.999177 -9.246043 -9.245892 -9.237242 -9.226326 -7.072720 -7.072359 -7.063913 -7.058131 -7.057792 -7.056863 -7.056585 -7.052718 -7.049110 -7.048011 -7.038557 -7.037127 -1.225734 -1.221571 -1.157101 -1.156220 -1.148099 -1.145678 -1.142462 -1.140802 -1.003822 -1.000668 -0.987203 -0.941995 -0.896975 -0.870081 -0.861419 -0.845063 -0.820817 -0.809743 -0.796393 -0.789149 -0.743091 -0.711457 -0.707707 -0.693281 -0.686139 -0.645431 -0.634004 -0.615912 -0.598741 -0.580609 -0.571541 -0.558316 -0.557212 -0.549706 -0.547337 -0.536780 -0.536262 -0.524415 -0.519677 -0.517562 -0.513596 -0.504847 -0.501086 -0.484150 -0.481393 -0.469749 -0.465139 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5.925601 8.743064 8.826310 8.853720 8.904866 22.139116 22.213996 22.359243 22.363345 22.461638 22.500206 22.514651 22.525174 22.597917 22.602278 22.631446 22.671586 22.713596 31.285744 31.307466 31.459830 31.505708 41.408852 41.442814 41.498360 41.512141 52.869266 52.875647 52.907415 52.916362 53.035251 53.036899 217.643223 217.738100 217.766539 217.825186 137.016713 137.016722 137.016740 137.016770 37.165979 37.166452 37.166555 37.166715 37.166639 37.166730 29.116539 29.116371 29.116084 29.116312 22.046960 22.047031 22.043136 22.043511 15.965279 15.965163 15.955499 15.955908 15.955558 15.955051 15.954493 15.954795 15.953448 15.952844 15.954141 15.952389 15.952181 21.398470 21.398532 21.398430 21.398472 20.478273 20.478709 20.478222 20.497860 20.498051 20.498550 20.499091 20.478470 20.498109 20.498847 20.497729 20.499089 3.283927 3.287650 2.481656 2.499057 3.866076 3.866726 3.865256 3.871389 2.647508 2.813367 2.009857 1.921218 1.861485 2.211472 2.346333 2.273923 2.749125 2.028946 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4.117438 4.207882 4.912818 5.066028 5.373202 5.382649 6.265025 6.284897 6.377145 6.429515 6.497064 6.493469 16.513911 16.520831 16.514211 16.511187 16.578991 16.562446 16.520744 16.571179 16.576686 16.501780 16.502328 16.506726 34.852007 34.905096 34.913536 34.938629 57.407565 57.407285 57.391664 57.389991 57.408616 57.410079 57.405879 57.410126 57.396449 57.394883 57.400458 57.387422 57.386815 80.066491 80.066661 80.070301 80.070791 105.850705 105.847913 105.839379 105.837811 135.443104 135.442051 135.436736 135.435523 135.431766 135.431856 561.902741 562.021720 562.051798 562.102584 3.441757913163D+03 PT13178.100S Sat Oct 7 01:10:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl Cl F F F F F F O O O O N N N N C C C C C C C C C C C C C H H 0.175450 0.119822 0.133914 0.128332 -0.126934 -0.125612 -0.123376 -0.115055 -0.120411 -0.116666 -0.157656 -0.118542 -0.148764 -0.222220 -0.468225 0.000636 0.048830 0.095820 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S 0.74388 1.22394 0.97562 1.00858 1.10644 0.91923 1.80111 1.78602 1.79943 0.22654 0.22836 0.22726 0.91254 0.71364 0.88396 0.83775 0.60830 0.87182 0.74387 1.22395 0.97561 1.00848 1.10314 0.92738 1.80429 1.79897 1.78338 0.22643 0.22749 0.22880 0.95092 0.87632 0.67733 0.92545 0.87744 0.58500 0.74387 1.22396 0.97549 1.00879 1.10417 0.92079 1.79119 1.79928 1.79623 0.22780 0.22740 0.22734 0.78123 0.88098 0.84584 0.69950 0.87326 0.78933 0.74387 1.22396 0.97539 1.00901 1.10381 0.90763 1.80323 1.79923 1.78427 0.22670 0.22758 0.22864 0.93623 0.87833 0.68911 0.91213 0.88493 0.58863 1.13103 0.86122 1.03195 0.90963 1.34238 1.17249 1.39539 0.45249 0.36470 0.49197 1.13105 0.86121 1.03274 0.91367 1.33913 1.24646 1.31885 0.45045 0.40443 0.44700 1.13105 0.86121 1.03283 0.91364 1.40593 1.39666 1.10235 0.48680 0.48905 0.32284 1.13104 0.86119 1.03392 0.90912 1.41313 1.35841 1.13826 0.48667 0.46600 0.33474 1.13105 0.86121 1.03297 0.91403 1.28995 1.31414 1.29966 0.42102 0.44490 0.43336 1.13105 0.86121 1.03324 0.91393 1.36674 1.12852 1.40835 0.46328 0.33628 0.49679 1.13279 0.85876 0.99446 0.93783 1.04325 1.23652 0.99649 0.31441 0.40391 0.25366 1.13281 0.85872 0.99864 0.93676 1.16627 1.13898 0.96547 0.37312 0.33403 0.22412 1.13278 0.85878 0.99533 0.93203 1.10967 1.04796 1.12423 0.30647 0.27844 0.37630 1.13274 0.85886 0.98548 0.94530 0.90632 1.32871 1.05851 0.20293 0.44515 0.36706 1.15906 0.83109 0.81793 0.76433 0.94085 1.09814 1.09891 0.08533 0.33519 0.30503 1.15965 0.83051 0.88913 0.66483 0.98006 0.98376 0.94720 0.26202 0.22195 0.07093 1.15964 0.83050 0.89062 0.65244 0.94941 0.98717 0.97596 0.09863 0.16042 0.27238 1.15960 0.83039 0.87844 0.72302 1.13272 0.89592 0.94659 0.20841 0.21030 -0.05521 1.17434 0.81395 0.76527 0.31980 0.85451 0.90762 0.81436 -0.05978 -0.02108 0.13830 1.17427 0.81388 0.75716 0.32129 0.87347 0.81827 0.90205 -0.21097 -0.15561 0.14562 1.17426 0.81388 0.75270 0.40498 0.93354 0.79881 0.87325 -0.13997 -0.03763 0.18230 1.17421 0.81400 0.74895 0.39761 0.86970 0.91016 0.86704 -0.12547 -0.25668 0.14373 1.17444 0.81377 0.73495 0.83002 0.91937 0.82371 0.79961 0.19902 0.06739 0.20529 1.17435 0.81389 0.75439 0.64039 0.93028 0.93428 0.75797 0.19040 0.20776 0.19066 1.17430 0.81411 0.77165 0.21355 0.87876 0.83832 0.86131 0.00493 0.16782 0.01972 1.17439 0.81379 0.72331 0.88251 0.92581 0.84415 0.78807 0.10876 0.20867 0.00218 1.17429 0.81401 0.75471 0.34378 0.88165 0.84462 0.88760 -0.16956 0.10762 -0.24725 1.17485 0.81375 0.80958 0.34925 0.88842 0.69373 0.70982 0.10397 0.10281 0.08177 1.17439 0.81384 0.73080 0.76723 0.84488 0.84213 0.87232 -0.03474 0.17723 -0.03302 1.17484 0.81376 0.80776 0.36024 0.86801 0.70366 0.71960 0.10723 0.07552 0.09027 1.17436 0.81404 0.74733 0.62482 0.89890 0.82925 0.82400 0.21254 0.19391 0.00541 0.45527 0.17149 0.49787 0.17153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl Cl F F F F F F O O O O N N N N C C C C C C C C C C C C C H H 0.125583 0.055754 0.083578 0.077345 -0.153260 -0.145000 -0.142370 -0.132478 -0.142288 -0.139379 -0.172055 -0.128925 -0.161975 -0.231043 -0.435839 -0.010033 0.022823 0.069796 0.292723 0.560577 0.243904 0.456738 -0.567575 -0.594381 0.255529 -0.471636 0.608526 0.272051 -0.155054 0.279099 -0.324571 0.373232 0.330603 0.00000 -8.68340667e-02 3.03410594e-01 3.65611828e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2207 0.7712 0.0093 0.8022 -223.0729 -215.4769 -204.3609 3.0146 6.3816 4.4097 -8.7693 -1.1733 9.9426 3.0146 6.3816 4.4097 -116.7008 57.4177 -91.8822 -35.4188 27.9467 -24.4722 -35.5236 26.2907 -2.3000 -8.6770 -16831.5181 -3184.7024 -2756.5155 485.0222 31.4963 627.5014 955.4323 -135.5824 832.8657 -3077.5536 -3049.6624 -1005.2984 233.3199 -88.2314 159.2899 0 -3453.5043617 4.424E-9 1.449E-4 -6.5197891,-0.8723219,7.3921111,2.2412504,4.7445316,3.2785382 C01 [X(C13H2Cl4F6N4O4)] -0.0868341 0.3034106 0.0036561 @ 0.000053307 0.000119748 -0.000063192 -0.000039596 -0.000013719 0.000101140 0.000000214 0.000062806 -0.000043013 -0.000015125 0.000022299 -0.000073274 -0.000013080 -0.000064426 0.000028067 0.000030969 0.000031870 0.000037954 0.000009144 0.000020350 -0.000102326 0.000061441 -0.000053362 0.000022597 -0.000068165 -0.000086165 -0.000063153 -0.000008965 0.000103154 -0.000032754 -0.000180446 0.000039027 0.000277931 -0.000045311 -0.000037865 -0.000070476 0.000055813 -0.000029481 0.000026027 -0.000693226 -0.000064062 0.000350365 -0.000096578 0.000103382 -0.000212732 0.000282959 0.000008948 -0.000163379 0.000772694 0.000144524 -0.000476183 -0.000070454 0.000072055 -0.000034303 -0.000030066 0.000159233 0.000075376 -0.000068726 -0.000057998 -0.000028168 -0.000005501 -0.000177809 0.000160271 -0.000101417 -0.000055487 0.000034402 -0.000097294 -0.000033038 0.000044581 -0.000042595 0.000019041 -0.000017887 0.000025127 -0.000107154 0.000087452 0.000042264 0.000036393 -0.000080452 0.000117111 -0.000029902 -0.000043261 0.000114483 -0.000005553 0.000037670 -0.000047610 -0.000008575 -0.000012809 -0.000025348 -0.000006659 0.000116522 0.000049292 -0.000039875 0.000039517 0.000018199 -0.000043908 0.000073261 0.000016488 -0.000027790 0.000004229 531.9659191999998 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000179926 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H2Cl4F6N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 531.9659191999998 0 1 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17199.inp" -scrdir="/scratch/" chk=000179926-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 000179926 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 35 35 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000802 0.000156 0.148261 0.029049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.468415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4024.7094366934 346 800 346 131 131 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.9659191999998 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.952060 0.000000 8.733412 5.690148 0.000000 6.174245 6.367381 3.222190 0.000000 4.528815 9.124977 11.515687 9.071379 0.000000 3.121249 9.186676 11.286212 8.830466 2.262020 0.000000 3.121896 9.403665 10.648860 7.847090 2.262544 2.270168 0.000000 9.839107 2.768422 4.500918 6.553898 11.613481 11.571043 11.586160 0.000000 10.181209 4.315244 3.019453 5.575735 12.136666 12.207918 11.814225 2.246184 0.000000 9.585220 4.281014 3.039152 5.603571 12.159062 11.816277 11.722481 2.247687 2.281478 0.000000 4.053968 4.459270 5.952696 4.820373 7.027301 6.156516 6.517768 6.065783 6.811833 5.853738 0.000000 2.928680 6.147903 5.875269 3.629596 6.690375 5.786886 5.492271 7.446789 7.554183 6.851700 2.282289 0.000000 6.728516 6.021974 9.806071 8.414104 4.556555 5.937126 5.946690 8.593830 9.330012 9.841368 6.476252 7.121450 0.000000 6.853158 3.771800 8.117721 7.345869 6.146711 6.927341 7.063763 6.371611 7.311298 7.747633 5.233191 6.366610 2.275094 0.000000 5.296405 2.966196 5.975368 5.023547 6.387864 6.508423 6.471356 5.232883 5.912961 5.935381 2.933477 3.995090 4.173685 2.597683 0.000000 3.052908 5.176611 6.076326 4.255696 6.212684 5.414794 5.441462 6.820675 7.247506 6.565377 1.292852 1.278737 6.160908 5.274710 2.964800 0.000000 6.072410 4.861056 8.662278 7.394642 4.865724 5.823299 5.888329 7.454506 8.237111 8.617796 5.283003 6.085511 1.283672 1.311439 2.910227 5.061142 0.000000 5.302651 4.035635 4.039281 2.676144 7.513299 7.423589 6.883368 5.138374 4.996060 5.014304 3.035681 2.997754 6.098402 4.772685 2.363173 2.709436 4.954268 0.000000 4.146129 4.280962 6.894608 5.325699 5.063216 5.145393 5.123165 6.589997 7.197234 7.130956 2.915388 3.558795 3.689924 2.885475 1.384977 2.523087 2.552231 2.931201 0.000000 2.792842 5.264672 6.957450 4.962484 4.868661 4.432275 4.397110 7.323095 7.802321 7.458257 2.360477 2.388024 4.808425 4.304284 2.504893 1.489874 3.818723 3.065862 1.439616 0.000000 4.606373 5.064858 8.173661 6.528203 4.101126 4.686818 4.718741 7.576110 8.247008 8.374720 4.229602 4.776106 2.374403 2.394762 2.441159 3.803140 1.471580 4.213605 1.441614 2.438092 0.000000 2.779636 7.118756 9.241729 6.921366 2.414449 2.439667 2.435402 9.469515 9.978858 9.839712 4.651881 4.377592 4.112304 4.822625 4.277024 3.807635 3.746033 5.249633 2.893738 2.459720 2.443957 0.000000 1.795467 6.600471 8.178279 5.844720 3.757434 3.114963 3.078198 8.731370 9.176660 8.836191 3.468320 2.983154 4.982014 5.088840 3.784484 2.495490 4.281857 4.322545 2.493618 1.411185 2.813644 1.424335 0.000000 4.074448 6.438417 9.223191 7.208205 2.699093 3.474053 3.521342 8.938212 9.548341 9.613722 4.928195 5.089780 2.716897 3.621818 3.736513 4.289669 2.436838 5.188726 2.488807 2.809468 1.405396 1.398561 2.428801 0.000000 5.759021 2.754607 4.577939 3.960268 7.509768 7.493297 7.267634 4.344937 4.725950 4.723897 2.878748 3.741932 5.452003 3.772109 1.400392 2.995656 4.220753 1.352376 2.508584 3.138702 3.739332 5.283086 4.521501 4.948704 0.000000 7.060186 1.808821 4.121554 4.569737 8.813897 8.786224 8.676618 2.918876 3.568159 3.557794 3.660490 4.853092 6.299529 4.290832 2.454671 4.137839 5.073403 2.421246 3.765253 4.468959 4.882307 6.619962 5.872182 6.185011 1.427601 0.000000 7.819648 2.863560 2.827478 4.120870 9.958721 9.859344 9.595188 2.470562 2.423647 2.426271 4.408157 5.264432 7.599659 5.638713 3.738265 4.847017 6.398995 2.818993 4.954855 5.442870 6.147678 7.709741 6.832264 7.396910 2.454181 1.418143 0.000000 3.121515 8.615628 10.588342 8.062315 1.412427 1.414717 1.412393 10.980474 11.456439 11.304318 5.956979 5.437278 4.990678 6.119908 5.787416 5.067713 4.934920 6.650587 4.405263 3.862400 3.813114 1.512253 2.575257 2.505306 6.776385 8.126134 9.189672 0.000000 7.423517 4.158094 1.793886 2.804729 9.921177 9.757756 9.249031 3.765791 2.983149 2.999833 4.470883 4.687259 8.074862 6.365977 4.185172 4.617332 6.903551 2.413110 5.154809 5.353629 6.427750 7.642933 6.649435 7.530148 2.786499 2.441879 1.429901 9.049054 0.000000 9.269470 3.311032 3.103067 5.334832 11.387599 11.284233 11.102735 1.397931 1.416285 1.414426 5.648989 6.670327 8.739131 6.637862 5.055768 6.251563 7.563383 4.345004 6.346150 6.895793 7.475858 9.158160 8.297933 8.777525 3.890094 2.602941 1.527703 10.651047 2.533459 0.000000 6.188799 4.572954 2.779142 1.799643 8.737428 8.573418 7.921952 4.916179 4.306572 4.325710 3.821505 3.540884 7.357398 5.945039 3.596035 3.608702 6.226700 1.333736 4.261357 4.266245 5.542350 6.476095 5.460884 6.494824 2.333755 2.771200 2.445818 7.822170 1.417295 3.832218 0.000000 6.127572 2.565647 6.546215 5.907813 6.633655 6.958781 7.036567 5.105233 6.000959 6.189952 3.765698 5.023402 3.696352 1.738232 1.043570 3.943228 2.446794 3.249177 2.029932 3.358739 2.536264 4.752396 4.512046 3.934985 2.103477 2.677904 4.060930 6.228454 4.765271 5.184611 4.387364 0.000000 4.945518 7.123020 10.166688 8.172858 2.302906 3.685868 3.765362 9.693200 10.335443 10.519477 5.981380 6.170441 2.319776 3.879902 4.588894 5.381107 2.586291 6.154837 3.461298 3.901885 2.149199 2.168662 3.428830 1.092736 5.854154 7.026737 8.274252 2.708339 8.465306 9.613793 7.459069 4.601742 0.000000 C13H2Cl4F6N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.9659191999998 AuxInfo=1/0/N:24,22,21,27,23,29,26,19,20,31,25,28,30,1,3,2,4,5,6,7,8,9,10,15,18,17,16,13,14,11,12/E:(18,19,20)(21,22,23)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,25.2,28.1,29.1,30.1,31.1/rA:33ClClClClFFFFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3CC3CC3HH/rB:;;;;;;;;;;;;;;s11s12;s13s14;;s15;s16s19;s17s19;;s1s20s22;s21s22;s15s18;s2s25;s26;s5s6s7s22;s3s27;s8s9s10s27;s4s18s29;s15;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2039102 0.0635409 0.0534239 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= 21321 NPrTT= 109464 LenC2= 15540 LenP2D= 46553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.11D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3452.80541557386 -3453.02189688953 -0.216481315675 -3453.17341429349 -0.151517403950 -3448.75764495930 4.415769334187 -3452.81120963213 -4.053564672834 -3453.41824738192 -0.607037749792 -3453.48436268141 -0.066115299483 -3453.50008926157 -0.015726580159 -3453.50359063653 -0.003501374961 -3453.50390477110 -0.000314134576 -3453.50389417749 0.000010593615 -3453.50395845594 -0.000064278451 -3453.50432847599 -0.000370020054 -3453.50432447310 0.000004002889 -3453.50431198892 0.000012484183 -3453.50433367396 -0.000021685036 -3453.50433740866 -0.000003734707 -3453.50433752088 -0.000000112214 -3453.50433755773 -0.000000036854 -3453.50433755806 -0.000000000331 -3453.50433755842 -0.000000000351 -3453.50433755847 -0.000000000054 -3453.50433756 22 3.441757967194e+03 -1.621592776773e+04 5.295956026288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382468 IEndB= 382468 NGot= 939524096 MDV= 939278331 LenX= 939278331 LenY= 939158174 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523416 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= 620000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.31D+03 1.86D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 9.36D+02 9.30D+00. 99 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 3.45D+00 2.84D-01. 99 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 1.41D-02 9.05D-03. 99 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 8.31D-06 2.08D-04. 60 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.95D-09 2.15D-06. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 5.76D-13 7.18D-08. 3 vectors produced by pass 7 Test12= 2.82D-14 1.00D-09 XBig12= 1.45D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 561 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.741 24.931 296.391 -8.232 -0.974 137.764 752.090 49.767 743.579 -68.547 19.707 289.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6203.400S Sat Oct 7 01:36:18 2017 -100.76724 -100.76712 -100.75840 -100.74756 -24.33973 -24.33809 -24.33277 -24.33270 -24.33215 -24.33154 -18.84874 -18.84822 -18.84672 -18.84267 -14.26048 -14.25640 -14.10636 -14.07935 -10.19696 -10.19164 -10.06371 -10.06236 -10.05876 -10.05762 -10.04697 -10.04313 -10.04009 -10.03553 -10.02742 -10.01019 -9.99917 -9.24604 -9.24590 -9.23722 -9.22633 -7.07272 -7.07236 -7.06389 -7.05813 -7.05780 -7.05687 -7.05658 -7.05272 -7.04909 -7.04799 -7.03856 -7.03713 -1.22573 -1.22157 -1.15710 -1.15622 -1.14810 -1.14567 -1.14246 -1.14080 -1.00382 -1.00067 -0.98720 -0.94199 -0.89697 -0.87008 -0.86141 -0.84506 -0.82082 -0.80974 -0.79639 -0.78914 -0.74309 -0.71146 -0.70770 -0.69328 -0.68614 -0.64543 -0.63400 -0.61591 -0.59874 -0.58061 -0.57154 -0.55832 -0.55721 -0.54971 -0.54733 -0.53678 -0.53626 -0.52441 -0.51967 -0.51756 -0.51359 -0.50484 -0.50109 -0.48415 -0.48139 -0.46975 -0.46514 -0.45545 -0.45391 -0.43553 -0.42844 -0.42421 -0.42300 -0.41985 -0.41950 -0.41649 -0.40440 -0.39480 -0.39416 -0.39087 -0.38614 -0.38530 -0.38197 -0.37489 -0.37380 -0.37164 -0.36028 -0.34687 -0.33448 -0.33167 -0.32607 -0.32284 -0.31454 -0.30990 -0.30794 -0.30700 -0.30111 -0.30054 -0.29450 -0.29015 -0.28812 -0.28536 -0.27540 -0.25457 -0.18694 -0.17688 -0.14281 -0.13054 -0.10764 -0.10137 -0.09428 -0.08188 -0.06987 -0.03048 -0.01560 -0.00933 -0.00759 -0.00130 0.00858 0.01854 0.02320 0.03597 0.05843 0.06573 0.06932 0.09009 0.10542 0.11357 0.11540 0.12388 0.12927 0.13881 0.15838 0.16294 0.17407 0.18040 0.18202 0.20058 0.20307 0.20463 0.20872 0.21113 0.21552 0.21809 0.23457 0.23898 0.24211 0.25421 0.26256 0.26368 0.27558 0.27920 0.28346 0.29337 0.29810 0.30206 0.30909 0.31202 0.31692 0.31914 0.32630 0.32940 0.33830 0.34361 0.35346 0.35853 0.36537 0.37076 0.37793 0.38499 0.40470 0.40926 0.42291 0.42967 0.44311 0.44623 0.45522 0.46515 0.47105 0.47988 0.48193 0.49353 0.50041 0.50174 0.51249 0.51399 0.53469 0.54159 0.55534 0.55601 0.57513 0.58351 0.59665 0.60362 0.61308 0.62558 0.62790 0.63524 0.64812 0.65358 0.65652 0.66315 0.67497 0.67614 0.68953 0.69464 0.70157 0.70599 0.72241 0.72709 0.72959 0.73726 0.74100 0.74953 0.75400 0.76062 0.76573 0.78122 0.78647 0.80898 0.82050 0.82395 0.83682 0.85545 0.86193 0.86537 0.86972 0.88170 0.90167 0.91821 0.92497 0.93398 0.93610 0.93773 0.94240 0.96158 0.96925 0.97990 1.00263 1.01315 1.03145 1.04758 1.05820 1.06259 1.06602 1.08752 1.09144 1.10230 1.11346 1.12299 1.14410 1.17093 1.17246 1.19353 1.20367 1.21809 1.25273 1.32512 1.34134 1.35420 1.40052 1.51464 1.54195 1.62279 1.68925 1.71371 1.74787 1.76152 1.84069 1.85235 2.16649 2.17434 5.82338 5.82591 5.82948 5.83588 5.84798 5.85598 5.85761 5.86189 5.87898 5.89754 5.90902 5.92558 8.74307 8.82632 8.85372 8.90487 22.13912 22.21400 22.35924 22.36334 22.46164 22.50021 22.51465 22.52517 22.59792 22.60228 22.63145 22.67159 22.71360 31.28574 31.30746 31.45983 31.50571 41.40886 41.44281 41.49836 41.51214 52.86927 52.87565 52.90743 52.91636 53.03525 53.03690 217.64323 217.73811 217.76653 217.82520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl Cl F F F F F F O O O O N N N N C C C C C C C C C C C C C H H 0.125603 0.055743 0.083639 0.077384 -0.153261 -0.144990 -0.142371 -0.132500 -0.142279 -0.139332 -0.172026 -0.128890 -0.162005 -0.231048 -0.435931 -0.010099 0.022800 0.069728 0.292811 0.560503 0.244105 0.456790 -0.567583 -0.594446 0.255561 -0.471470 0.608504 0.271992 -0.155080 0.279042 -0.324733 0.373243 0.330594 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 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl Cl F F F F F F O O O O N N N N C C C C C C C C C C C C C 0.125603 0.055743 0.083639 0.077384 -0.153261 -0.144990 -0.142371 -0.132500 -0.142279 -0.139332 -0.172026 -0.128890 -0.162005 -0.231048 -0.062688 -0.010099 0.022800 0.069728 0.292811 0.560503 0.244105 0.456790 -0.567583 -0.263851 0.255561 -0.471470 0.608504 0.271992 -0.155080 0.279042 -0.324733 0.00000 1.08503067e-01 2.07866534e-01 -2.11302617e-01 3.83740723e+02 2.49306323e+01 2.96390647e+02 -8.23206939e+00 -9.73541252e-01 1.37763738e+02 -2.6891 0.0011 0.0017 0.0018 1.0426 3.2791 15.5928 21.8575 26.0862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5715 21.8258 26.0766 34.7141 43.2332 53.7851 57.6063 62.8620 68.9430 90.5731 101.1940 114.8450 127.0013 137.2085 159.1681 177.5662 185.8362 200.6613 211.0239 218.2424 224.1884 228.4700 249.8094 270.5113 277.1887 282.2105 287.8562 297.5893 315.2459 320.8677 350.3537 353.0559 376.7192 381.8041 397.6849 433.2823 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