Gaussian 09 GINC-KIMIK2027 CBGUSER 000248844 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.01449999999988 0 1 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26984.inp" -scrdir="/scratch/" chk=000248844.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 000248844 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 12 13 8 14 8 9 10 7 14 24 8 11 16 12 17 18 13 19 20 21 22 23 25 26 27 28 15 29 30 31 1.7891 1.7883 1.2216 1.2219 1.398 1.4875 1.481 1.4786 1.4019 1.0177 1.5492 1.526 1.1274 1.5312 1.1204 1.1125 1.5315 1.1151 1.1165 1.0969 1.0987 1.1001 1.1045 1.1085 1.1048 1.1172 1.4984 1.1038 1.0993 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 14 6 6 6 8 8 11 3 3 5 5 5 5 12 12 17 5 5 5 13 13 19 7 7 7 21 21 22 1 1 1 9 9 25 2 2 2 10 10 27 4 4 6 14 14 14 29 29 30 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 10 10 14 24 24 8 11 16 11 16 16 5 7 7 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 9 25 26 25 26 26 10 27 28 27 28 28 6 15 15 29 30 31 30 31 31 118.4549 124.5248 116.8824 120.3543 116.1843 122.0551 107.1276 111.0474 108.0319 108.5293 112.0402 110.0462 119.6463 121.4482 118.9037 109.93 109.2637 110.037 109.614 111.1508 106.7797 111.1539 110.1809 109.2406 110.2506 110.2812 105.5834 111.3794 111.1831 112.1205 107.4255 107.1566 107.3267 107.9495 107.9317 108.041 112.768 111.4853 108.5012 107.5381 108.1762 108.0265 112.6687 112.7276 107.5274 120.2096 124.4584 115.3179 109.9394 112.2451 112.7153 106.8826 106.9494 107.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 24 24 24 7 7 24 24 6 6 11 11 16 16 6 6 6 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 3 7 3 7 12 17 18 12 17 18 13 19 20 13 19 20 8 11 16 8 11 16 4 15 4 15 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 3.37 -177.1007 178.9584 -1.5123 -91.3442 28.9847 145.9195 92.7302 -146.9409 -30.0061 -84.0932 38.4295 153.9878 91.5583 -145.919 -30.3606 -96.5422 145.1052 24.3399 70.1987 -48.154 -168.9192 -4.0151 177.2915 -169.9607 11.3459 -49.1075 131.372 70.8687 -108.6517 -167.4153 13.0642 -176.3027 -56.5267 63.6258 66.1951 -174.0288 -53.8764 -56.7334 63.0427 -176.8049 -173.4219 -54.2819 68.0648 66.4615 -174.3985 -52.0518 -51.3448 67.7951 -169.8581 -173.9454 -54.8327 67.0918 63.5722 -177.3151 -55.3906 -52.6338 66.479 -171.5966 -3.5781 115.2479 -122.7911 175.0525 -66.1216 55.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 8515 NPrTT= 41402 LenC2= 7593 LenP2D= 24207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.90D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00218 0.00320 0.00345 0.00386 0.00433 0.00505 0.00806 0.01040 0.01279 0.02111 0.02770 0.03700 0.04104 0.04440 0.04622 0.04818 0.05053 0.05358 0.05440 0.05559 0.05642 0.05656 0.05706 0.05853 0.06027 0.06759 0.07227 0.07928 0.08761 0.09720 0.12236 0.13065 0.14542 0.14810 0.15449 0.15659 0.15775 0.15998 0.16057 0.16210 0.16406 0.16640 0.17276 0.17541 0.18055 0.19724 0.21159 0.21584 0.22468 0.22699 0.23193 0.24720 0.25068 0.25687 0.25952 0.26940 0.27793 0.28940 0.29584 0.29932 0.31228 0.31530 0.31615 0.31884 0.32279 0.32432 0.32639 0.32911 0.33168 0.33186 0.33476 0.33580 0.33800 0.33962 0.34014 0.34028 0.34774 0.35410 0.38313 0.39894 0.44655 0.45301 0.46971 0.60291 0.65247 0.95623 RFO step: Lambda=-7.50381305D-08. 1 2 0.00115335 0.00000084 0.00000039 0.00000014 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 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 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 3.56747 3.57259 2.40539 2.40540 2.62662 2.80869 2.80368 2.78159 2.61921 1.93175 2.93205 2.91795 2.07944 2.90381 2.08333 2.08541 2.91112 2.08359 2.08734 2.08802 2.08499 2.08801 2.07990 2.07585 2.07960 2.08100 2.87736 2.08504 2.08582 2.08459 2.04885 2.18143 2.05262 2.12141 2.04071 2.09088 1.89144 1.93558 1.84299 1.91134 1.95253 1.92900 2.12086 2.07923 2.08305 1.92801 1.90227 1.90038 1.90597 1.92484 1.90204 1.94743 1.93647 1.88859 1.91916 1.91106 1.85863 1.93334 1.92211 1.92896 1.89206 1.88132 1.90507 1.90133 1.84408 1.85274 1.96833 1.94561 1.94464 1.88417 1.84494 1.85920 1.95781 1.97111 1.93843 2.12683 2.13278 2.02353 1.90243 1.90426 1.97959 1.87053 1.90198 1.90197 0.05415 -3.09835 -3.11389 0.01680 -1.45969 0.63444 2.70729 1.70635 -2.48271 -0.40985 -1.53614 0.61047 2.64350 1.57896 -2.55762 -0.52459 -1.65613 2.52856 0.43854 1.22329 -0.87520 -2.96523 -0.07002 3.08204 -2.94207 0.20999 -0.85948 2.29275 1.25405 -1.87690 -2.88428 0.26795 -3.10078 -1.00787 1.09846 1.09579 -3.09448 -0.98816 -1.06296 1.02995 3.13628 -3.07382 -1.03228 1.17059 1.11747 -3.12417 -0.92130 -0.97220 1.06935 -3.01097 -3.06656 -1.04086 1.16583 1.06018 3.08588 -0.99061 -0.97623 1.04948 -3.02701 -0.97907 1.05824 -3.10136 2.15201 -2.09386 0.02973 -0.00004 0.00001 -0.00011 0.00007 -0.00003 0.00001 0.00000 0.00005 -0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00019 0.00006 -0.00002 0.00004 -0.00013 0.00001 0.00007 0.00018 -0.00024 -0.00001 -0.00003 -0.00009 0.00006 -0.00002 0.00002 0.00002 -0.00008 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00006 0.00009 -0.00005 0.00001 0.00005 0.00006 -0.00011 0.00023 -0.00006 0.00009 -0.00019 -0.00014 0.00009 0.00006 0.00004 0.00013 0.00002 -0.00009 0.00007 0.00003 0.00009 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00013 -0.00001 0.00001 0.00015 0.00002 -0.00001 0.00002 -0.00009 -0.00001 0.00000 0.00008 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00009 -0.00005 0.00009 -0.00001 0.00007 -0.00009 -0.00002 0.00011 0.00020 0.00013 -0.00011 -0.00002 -0.00019 0.00000 0.00035 0.00067 0.00051 0.00083 0.00074 0.00082 0.00076 0.00060 0.00067 0.00061 -0.00078 -0.00089 -0.00094 -0.00062 -0.00073 -0.00078 -0.00018 -0.00005 -0.00018 0.00092 0.00105 0.00092 0.00062 0.00089 -0.00049 -0.00022 -0.00114 -0.00144 -0.00139 -0.00170 -0.00116 -0.00146 -0.00002 -0.00003 0.00004 0.00027 0.00026 0.00033 0.00009 0.00008 0.00015 -0.00006 -0.00003 -0.00012 -0.00019 -0.00016 -0.00025 -0.00009 -0.00006 -0.00015 0.00040 0.00033 0.00049 0.00058 0.00051 0.00067 0.00046 0.00039 0.00055 -0.00023 -0.00007 -0.00005 -0.00050 -0.00034 -0.00032 -0.00004 0.00004 -0.00003 0.00007 0.00002 0.00003 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00007 -0.00003 0.00001 0.00003 0.00008 -0.00009 0.00010 0.00010 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00005 0.00006 -0.00006 -0.00009 0.00015 -0.00001 -0.00003 0.00005 0.00002 -0.00013 0.00010 -0.00001 0.00002 0.00007 -0.00004 -0.00008 0.00004 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00008 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00011 -0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00011 0.00010 -0.00010 0.00000 -0.00009 -0.00007 -0.00010 0.00016 0.00003 0.00009 0.00004 -0.00016 0.00083 0.00063 -0.00048 -0.00048 -0.00035 -0.00121 -0.00121 -0.00108 -0.00057 -0.00061 -0.00051 0.00022 0.00018 0.00028 -0.00022 -0.00020 -0.00026 0.00065 0.00068 0.00062 0.00055 0.00050 -0.00036 -0.00042 -0.00076 -0.00056 -0.00081 -0.00061 -0.00077 -0.00058 0.00014 0.00011 0.00018 0.00016 0.00013 0.00020 0.00018 0.00015 0.00022 0.00000 -0.00008 0.00004 0.00003 -0.00005 0.00007 -0.00003 -0.00011 0.00001 -0.00020 -0.00030 -0.00015 -0.00019 -0.00029 -0.00014 -0.00017 -0.00026 -0.00011 -0.00021 -0.00011 -0.00011 -0.00015 -0.00005 -0.00006 -0.00022 0.00010 -0.00005 0.00011 -0.00011 0.00004 0.00008 0.00023 -0.00024 -0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00003 0.00002 -0.00009 -0.00005 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00008 0.00002 0.00007 0.00015 -0.00020 0.00033 0.00004 0.00009 -0.00019 -0.00019 0.00012 0.00006 -0.00001 0.00019 -0.00004 -0.00018 0.00021 0.00001 0.00006 0.00002 0.00002 -0.00014 0.00003 -0.00004 -0.00011 0.00006 -0.00003 0.00007 0.00005 -0.00007 0.00000 -0.00010 0.00001 0.00001 0.00016 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00009 -0.00014 -0.00006 0.00010 -0.00003 0.00018 0.00001 -0.00012 0.00011 0.00011 0.00006 -0.00022 0.00014 -0.00016 0.00009 0.00040 0.00051 0.00134 0.00145 0.00027 0.00034 0.00042 -0.00061 -0.00054 -0.00046 -0.00135 -0.00149 -0.00145 -0.00040 -0.00054 -0.00050 -0.00040 -0.00024 -0.00044 0.00157 0.00173 0.00154 0.00117 0.00138 -0.00085 -0.00064 -0.00190 -0.00200 -0.00220 -0.00231 -0.00193 -0.00204 0.00011 0.00008 0.00022 0.00042 0.00039 0.00053 0.00027 0.00023 0.00037 -0.00006 -0.00011 -0.00008 -0.00016 -0.00021 -0.00018 -0.00012 -0.00017 -0.00014 0.00020 0.00003 0.00034 0.00038 0.00022 0.00053 0.00030 0.00013 0.00044 -0.00043 -0.00017 -0.00016 -0.00065 -0.00039 -0.00038 3.56725 3.57269 2.40534 2.40551 2.62651 2.80874 2.80376 2.78182 2.61896 1.93173 2.93204 2.91786 2.07954 2.90381 2.08336 2.08544 2.91103 2.08354 2.08738 2.08799 2.08498 2.08800 2.07991 2.07585 2.07960 2.08098 2.87734 2.08507 2.08574 2.08461 2.04892 2.18158 2.05242 2.12174 2.04075 2.09098 1.89125 1.93539 1.84311 1.91140 1.95252 1.92918 2.12082 2.07905 2.08327 1.92803 1.90233 1.90040 1.90599 1.92470 1.90206 1.94738 1.93636 1.88865 1.91913 1.91113 1.85869 1.93327 1.92212 1.92886 1.89207 1.88133 1.90524 1.90135 1.84405 1.85274 1.96829 1.94562 1.94467 1.88408 1.84480 1.85914 1.95791 1.97108 1.93862 2.12684 2.13266 2.02364 1.90254 1.90432 1.97938 1.87067 1.90182 1.90206 0.05454 -3.09784 -3.11255 0.01825 -1.45942 0.63478 2.70771 1.70574 -2.48325 -0.41031 -1.53748 0.60898 2.64205 1.57856 -2.55816 -0.52509 -1.65653 2.52832 0.43810 1.22487 -0.87347 -2.96369 -0.06885 3.08342 -2.94292 0.20935 -0.86138 2.29075 1.25185 -1.87921 -2.88621 0.26591 -3.10067 -1.00779 1.09867 1.09621 -3.09409 -0.98763 -1.06269 1.03019 3.13665 -3.07388 -1.03239 1.17052 1.11731 -3.12438 -0.92148 -0.97231 1.06918 -3.01110 -3.06637 -1.04083 1.16618 1.06056 3.08610 -0.99008 -0.97593 1.04961 -3.02657 -0.97950 1.05806 -3.10152 2.15137 -2.09425 0.02935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.004813 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 12 13 8 14 8 9 10 7 14 24 8 11 16 12 17 18 13 19 20 21 22 23 25 26 27 28 15 29 30 31 1.8878 1.8905 1.2729 1.2729 1.3899 1.4863 1.4836 1.472 1.386 1.0222 1.5516 1.5441 1.1004 1.5366 1.1025 1.1036 1.5405 1.1026 1.1046 1.1049 1.1033 1.1049 1.1006 1.0985 1.1005 1.1012 1.5226 1.1034 1.1038 1.1031 -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 = -0.0001|-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 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 8 8 9 7 7 14 6 6 6 8 8 11 3 3 5 5 5 5 12 12 17 5 5 5 13 13 19 7 7 7 21 21 22 1 1 1 9 9 25 2 2 2 10 10 27 4 4 6 14 14 14 29 29 30 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 10 10 14 24 24 8 11 16 11 16 16 5 7 7 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 9 25 26 25 26 26 10 27 28 27 28 28 6 15 15 29 30 31 30 31 31 117.3905 124.9867 117.6064 121.5477 116.924 119.7989 108.3715 110.9003 105.5955 109.5116 111.8716 110.5234 121.5162 119.1309 119.35 110.4671 108.9919 108.8836 109.2042 110.2851 108.9788 111.5793 110.9513 108.2081 109.9599 109.4956 106.4918 110.7722 110.129 110.5213 108.4071 107.7919 109.1527 108.9381 105.6582 106.1542 112.7773 111.4754 111.4194 107.955 105.7071 106.5241 112.174 112.9362 111.0641 121.8585 122.1992 115.9395 109.0015 109.1059 113.4224 107.1736 108.9753 108.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 14 14 14 24 24 24 7 7 24 24 6 6 11 11 16 16 6 6 6 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 3 7 3 7 12 17 18 12 17 18 13 19 20 13 19 20 8 11 16 8 11 16 4 15 4 15 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 3.1024 -177.5223 -178.4129 0.9625 -83.634 36.3506 155.1164 97.7669 -142.2485 -23.4827 -88.0141 34.9776 151.4615 90.4677 -146.5406 -30.0568 -94.8893 144.8761 25.1263 70.0896 -50.1451 -169.8949 -4.012 176.5879 -168.5681 12.0318 -49.2446 131.365 71.852 -107.5384 -165.2572 15.3525 -177.6617 -57.7468 62.9369 62.7843 -177.3008 -56.6172 -60.9029 59.012 179.6957 -176.117 -59.1452 67.0701 64.0262 -179.002 -52.7867 -55.7028 61.269 -172.5157 -175.7011 -59.6369 66.7974 60.7437 176.8079 -56.7579 -55.9336 60.1306 -173.4352 -56.0965 60.6326 -177.6947 123.3013 -119.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.01449999999988 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.886988 0.000000 4.738130 6.063833 0.000000 7.848085 4.275299 4.313140 0.000000 4.035797 4.035455 2.266330 3.975431 0.000000 7.272886 5.671522 2.833661 2.276495 3.585750 0.000000 6.344740 4.879227 2.422256 2.773883 2.539281 1.478564 0.000000 4.883200 4.937141 1.221648 3.539551 1.397964 2.436265 1.549214 0.000000 2.689651 4.820797 2.723005 5.159020 1.487479 4.773834 3.904648 2.479610 0.000000 4.817916 2.682207 3.644387 3.886350 1.481018 4.144296 2.989436 2.548447 2.529469 0.000000 6.814408 5.904973 3.054250 4.117484 3.473803 2.477012 1.526027 2.496282 4.741121 3.902295 0.000000 1.789118 5.751743 3.362851 6.423115 2.471866 5.725380 4.662197 3.290036 1.531247 3.343047 5.064737 0.000000 5.761492 1.788285 4.372932 3.173494 2.485186 4.248210 3.519311 3.318816 3.350744 1.531546 4.759657 4.524777 0.000000 7.926742 5.345749 3.821507 1.221913 4.153872 1.401947 2.499326 3.324225 5.295304 4.445764 3.714699 6.483348 4.044414 0.000000 9.003382 6.658858 4.741173 2.410399 5.467630 2.450956 3.833831 4.542078 6.450354 5.885348 4.866621 7.672169 5.380856 1.498368 0.000000 6.663808 3.934327 3.333802 2.359979 2.666436 2.118748 1.127376 2.232005 4.142020 2.515342 2.186130 4.982024 2.823144 2.584733 4.060213 0.000000 2.936216 5.602338 2.378705 5.227902 2.137207 4.672330 4.107224 2.592608 1.120434 3.404461 5.009260 2.179890 3.978092 5.176111 6.130077 4.546307 0.000000 2.817398 4.378934 3.714627 5.388269 2.141083 5.444254 4.623371 3.340034 1.112504 2.624725 5.600298 2.193563 3.095518 5.728437 6.878738 4.640281 1.792412 0.000000 5.581378 2.906542 3.939175 3.891950 2.139236 3.991841 2.681316 2.756522 3.405705 1.115097 3.293659 3.958782 2.184335 4.417457 5.912052 2.031787 4.252221 3.676053 0.000000 4.358089 2.806389 4.370380 4.959573 2.128361 5.230185 4.015057 3.405355 2.610755 1.116538 4.741496 3.080527 2.185813 5.555444 6.982784 3.571541 3.668414 2.456374 1.777368 0.000000 6.461639 5.700642 3.477095 4.764776 3.398390 3.434680 2.180001 2.799575 4.614656 3.632658 1.096914 4.685449 4.738826 4.575457 5.839624 2.514971 5.090587 5.443462 2.887539 4.273953 0.000000 7.899735 6.301981 4.034594 4.232449 4.431108 2.723348 2.178890 3.469070 5.769855 4.654247 1.098686 6.139831 5.336220 3.806582 4.833641 2.553648 6.037188 6.572084 3.904983 5.527008 1.769784 0.000000 6.751072 6.826433 2.804926 4.800426 3.867645 2.792947 2.191627 2.710859 4.907671 4.612843 1.100083 5.090737 5.534641 4.174893 5.117441 3.119146 4.995286 5.889411 4.160730 5.398060 1.767857 1.771217 0.000000 7.456034 6.633147 2.759502 3.192243 4.112668 1.017685 2.133020 2.791544 5.134427 4.906955 2.693697 5.970668 5.136529 2.124989 2.637925 3.014573 4.866088 5.919007 4.783958 5.947468 3.739219 2.942012 2.600693 0.000000 2.374411 5.407954 4.040644 6.651001 2.722093 6.079309 4.834776 3.693296 2.207679 3.133059 5.097229 1.104549 4.467371 6.836633 8.141524 4.974334 3.121247 2.623987 3.585047 2.607371 4.506841 6.113390 5.274547 6.431932 0.000000 2.378667 6.496082 2.959560 6.600635 2.813591 5.519339 4.503164 3.163957 2.194722 3.907917 4.655877 1.108480 5.167899 6.467058 7.585786 5.037779 2.488075 3.117162 4.324397 3.850488 4.318890 5.746960 4.469158 5.596877 1.796053 0.000000 5.425641 2.377218 4.525116 3.642374 2.744833 4.750871 4.195554 3.676054 3.144666 2.206917 5.526841 4.472938 1.104807 4.448358 5.624466 3.694541 3.622084 2.619228 3.123390 2.603845 5.564328 6.188718 6.173254 5.551837 4.585202 5.222168 0.000000 6.518560 2.383792 4.249073 2.076215 2.845985 3.466680 3.036639 3.207427 3.926116 2.217148 4.402172 5.183372 1.117157 3.042139 4.358702 2.290128 4.342273 3.865938 2.539697 3.133231 4.609530 4.831480 5.201648 4.414907 5.234313 5.657841 1.792219 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22406 0.97369 1.01212 1.08146 0.92199 1.79050 1.80230 1.79583 0.22827 0.22752 0.22789 0.76809 0.91601 0.83538 0.70237 0.94686 0.81134 0.74381 1.22407 0.97362 1.01221 1.08064 0.91957 1.80283 1.78434 1.80155 0.22751 0.22865 0.22754 0.92238 0.69113 0.90676 0.96166 0.56288 0.93857 1.13241 0.85926 0.96755 0.83784 1.25520 1.07544 1.08867 0.42578 0.21963 0.37704 1.13240 0.85930 0.96578 0.84218 1.19910 1.07180 1.15410 0.40199 0.21911 0.41416 1.15924 0.83104 0.82066 0.70935 1.00193 0.95682 1.10703 0.15672 0.06811 0.33347 1.15920 0.83115 0.82535 0.71603 1.02630 0.98963 1.08707 0.26246 0.15703 0.32087 1.17431 0.81409 0.72876 0.60130 0.79296 0.94727 0.86549 0.03434 0.15415 0.03157 1.17451 0.81399 0.79070 0.24097 0.85847 0.85546 0.78792 0.07012 0.04483 0.13662 1.17435 0.81424 0.73389 0.62756 0.80667 0.94911 0.86978 0.05655 0.16353 0.13932 1.17435 0.81423 0.73373 0.63691 0.94625 0.76332 0.91574 0.18506 0.06655 0.14602 1.17420 0.81429 0.72466 0.70023 0.93662 0.92730 0.86552 0.23927 0.21207 0.13301 1.17437 0.81413 0.73363 0.75948 0.78853 0.96313 0.87888 0.08716 0.28490 0.13362 1.17434 0.81406 0.72712 0.80237 0.99327 0.72005 0.92530 0.27044 0.04400 0.18164 1.17453 0.81418 0.79870 0.20332 0.85258 0.85443 0.79261 0.07207 0.05933 0.11451 1.17415 0.81431 0.72541 0.71448 0.89562 0.93993 0.92374 0.17135 0.23951 0.20327 0.50267 0.23990 0.49996 0.22667 0.50910 0.25147 0.51050 0.24793 0.50775 0.24673 0.51197 0.26312 0.51036 0.24563 0.50961 0.25109 0.49384 0.18984 0.51032 0.22818 0.50612 0.19850 0.50940 0.22936 0.49364 0.14853 0.50363 0.23556 0.50618 0.24749 0.50726 0.24963 2.2124 1.8604 2.0143 3.5232 -105.4174 -122.2203 -98.6299 13.5032 -3.6350 0.5932 3.3385 -13.4645 10.1260 13.5032 -3.6350 0.5932 220.3126 93.2798 5.0108 51.5272 25.1768 10.4650 42.2645 20.3392 9.9253 -7.9738 -4419.4639 -2338.9976 -685.3320 328.0123 -233.6287 155.1197 -79.2277 -119.9291 -67.3477 -1090.5594 -801.6174 -465.3939 -13.4871 -43.0275 54.0061 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 0 239.01449999999988 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207906 0.000000 4.707828 6.256023 0.000000 7.962418 4.475115 4.370269 0.000000 4.148816 4.148476 2.324193 4.011038 0.000000 7.296296 5.828752 2.846702 2.324589 3.595656 0.000000 6.391096 5.004025 2.439356 2.834496 2.540360 1.471955 0.000000 4.904815 5.060904 1.272879 3.583199 1.389948 2.452278 1.551574 0.000000 2.794291 4.950630 2.749893 5.184217 1.486296 4.775952 3.894803 2.458018 0.000000 4.996513 2.782599 3.706347 3.966584 1.483646 4.173378 3.004341 2.549122 2.540468 0.000000 6.859348 5.980086 3.092926 4.190249 3.493358 2.484471 1.544114 2.528252 4.750259 3.902548 0.000000 1.887826 5.953117 3.254663 6.443971 2.483447 5.655338 4.608302 3.208343 1.536629 3.415086 5.015130 0.000000 5.934153 1.890535 4.484910 3.303845 2.501110 4.352982 3.592395 3.367849 3.364458 1.540501 4.814342 4.593645 0.000000 7.971717 5.556926 3.820527 1.272883 4.164495 1.386025 2.494510 3.327961 5.299654 4.501655 3.716810 6.434059 4.186671 0.000000 9.036332 6.908482 4.747320 2.450340 5.504260 2.466931 3.852560 4.571527 6.478359 5.969341 4.887600 7.623614 5.555456 1.522633 0.000000 6.767579 4.072833 3.337290 2.385928 2.666230 2.061172 1.100393 2.211404 4.136405 2.555811 2.187818 4.982577 2.898319 2.542938 4.042031 0.000000 2.992313 5.672611 2.450136 5.182116 2.119191 4.669715 4.097253 2.590421 1.102451 3.375868 5.055837 2.165894 3.930415 5.136970 6.115883 4.503196 0.000000 2.930444 4.486862 3.779260 5.474606 2.118632 5.497259 4.626108 3.334087 1.103554 2.589675 5.586847 2.180565 3.102204 5.812713 7.008011 4.642599 1.795706 0.000000 5.756459 2.955522 3.990636 3.965147 2.141680 4.003670 2.693681 2.755082 3.412555 1.102590 3.289283 4.028671 2.179102 4.452722 5.971895 2.088449 4.231989 3.624631 0.000000 4.561168 2.903523 4.397249 5.035226 2.108417 5.237656 4.007101 3.375166 2.604105 1.104570 4.712831 3.175018 2.174622 5.599603 7.055222 3.606318 3.623519 2.370362 1.768402 0.000000 6.495769 5.735946 3.493988 4.843769 3.390064 3.442980 2.194390 2.801299 4.591444 3.601812 1.104934 4.626756 4.755731 4.586512 5.870677 2.546464 5.108545 5.368191 2.867560 4.211047 0.000000 7.948988 6.319002 4.078074 4.278542 4.431383 2.727792 2.184996 3.493167 5.767602 4.624050 1.103330 6.093350 5.355932 3.795524 4.848802 2.523909 6.070277 6.544255 3.865226 5.473092 1.791123 0.000000 6.765593 6.921261 2.829131 4.850455 3.899166 2.775178 2.191196 2.746843 4.928169 4.625271 1.104927 5.022763 5.599419 4.145161 5.097637 3.104074 5.071635 5.893669 4.168885 5.380104 1.785453 1.799484 0.000000 7.444880 6.797892 2.764495 3.227932 4.134115 1.022236 2.138758 2.821333 5.142847 4.942971 2.721226 5.879972 5.246081 2.091471 2.615297 2.971866 4.888058 5.981103 4.805483 5.957482 3.764338 2.983590 2.597383 0.000000 2.428347 5.662279 3.970262 6.761619 2.771627 6.069541 4.838513 3.654147 2.209563 3.263194 5.077624 1.100633 4.594575 6.865616 8.171096 5.057231 3.103834 2.567484 3.723636 2.762908 4.469587 6.100462 5.224445 6.393649 0.000000 2.434034 6.671433 2.773153 6.554154 2.814073 5.382737 4.411425 3.049093 2.191770 3.966209 4.598170 1.098494 5.209497 6.334602 7.437944 5.001469 2.477524 3.098941 4.396079 3.937259 4.285000 5.698214 4.386595 5.433975 1.816905 0.000000 5.580387 2.431383 4.706230 3.836963 2.788933 4.941364 4.321653 3.781661 3.176313 2.205415 5.627932 4.536916 1.100474 4.683841 5.908331 3.796981 3.605615 2.650275 3.108191 2.543420 5.602495 6.259752 6.293489 5.752203 4.673930 5.266136 0.000000 6.651494 2.443574 4.375348 2.232616 2.855919 3.614140 3.147395 3.276845 3.923384 2.215407 4.501545 5.220514 1.101215 3.223734 4.562694 2.382445 4.281487 3.868475 2.540496 3.111009 4.673288 4.899770 5.305788 4.564212 5.337834 5.666992 1.815168 0.000000 10.006517 7.159512 5.738647 2.747602 6.305207 3.203210 4.512671 5.434810 7.374726 6.573665 5.447527 8.539471 6.038324 2.151697 1.103356 4.514042 7.092279 7.842654 6.471255 7.669090 6.417033 5.206189 5.766534 3.448800 9.010806 8.389653 6.465169 4.973442 0.000000 8.952569 7.039745 4.970863 2.776854 5.675484 3.184505 4.468844 4.883511 6.457971 6.196514 5.668512 7.709771 5.622127 2.153348 1.103769 4.638695 5.971820 6.893832 6.383667 7.236923 6.599003 5.770615 5.846370 3.321031 8.344574 7.598531 5.772579 4.671485 1.776199 0.000000 9.179431 7.755440 4.672351 3.366007 5.859481 2.578281 4.049494 4.739604 6.779400 6.509417 4.834485 7.778106 6.310901 2.206948 1.103118 4.486300 6.343430 7.442810 6.469590 7.585292 5.894941 4.784193 4.819200 2.287139 8.377016 7.439214 6.676151 5.383837 1.796048 1.796377 0.000000 0.4518874 0.2633992 0.1922507 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= 188 188 189 189 190 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 41402 LenC2= 7562 LenP2D= 24073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1531.36944414586 -1531.26819522733 0.101248918532 -1531.56813633165 -0.299941104317 -1531.61265293415 -0.044516602505 -1531.69145567430 -0.078802740150 -1531.69422890741 -0.002773233109 -1531.69452459881 -0.000295691392 -1531.69470953909 -0.000184940286 -1531.69471632627 -0.000006787180 -1531.69479447806 -0.000078151791 -1531.69479453620 -0.000000058139 -1531.69479462859 -0.000000092386 -1531.69479484293 -0.000000214342 -1531.69479488973 -0.000000046801 -1531.69479489070 -0.000000000971 -1531.69479489077 -0.000000000072 -1531.69479489081 -0.000000000040 -1531.69479489 17 1.526797596268e+03 -6.138159870320e+03 1.817703045513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70436592e-01 7.31945919e-01 7.92467934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031417074 0.009369766 -0.018348240 -0.002800927 -0.038400378 0.006397939 0.003159559 0.068899952 -0.015749759 -0.015923778 -0.065298316 -0.012979428 -0.001699850 -0.007582214 -0.001224278 -0.000645341 -0.009653567 0.001839000 0.001973539 -0.010126181 -0.004535060 -0.009378369 -0.062275115 0.010658057 0.011204081 0.003543049 -0.005316558 -0.002854397 0.005347383 0.007714475 0.003124685 0.003397540 0.009095416 0.021260748 -0.001604443 0.020359196 0.014239213 0.027050627 -0.011607803 0.005536532 0.059845877 0.021641539 0.015436478 0.000513819 -0.011973364 0.002946156 0.017859916 -0.002870678 -0.002614638 -0.006553245 0.008015750 0.001027944 0.001237872 0.005794733 -0.002776120 -0.000799790 -0.006348107 0.006024218 0.002896149 -0.002239009 -0.004844343 -0.002338455 0.001658622 0.003483715 -0.002599132 0.000598389 -0.000988207 0.003554115 -0.002688347 0.002425204 0.003376739 -0.001778387 0.001390742 -0.000778945 -0.002513211 0.000528816 -0.004368080 -0.003530540 -0.002930759 0.000609588 0.002859459 -0.009904981 -0.000823327 0.002115529 -0.002709412 -0.000637148 0.001513558 -0.002850695 0.003821675 -0.000873801 0.000577260 0.002514269 0.004314906 0.068899952 0.016282306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1531.71278520510 -1531.71279877525 -0.000013570151 -1531.71279873883 0.000000036421 -1531.71279880279 -0.000000063962 -1531.71279881674 -0.000000013953 -1531.71279881896 -0.000000002216 -1531.71279881903 -0.000000000074 -1531.71279881906 -0.000000000027 -1531.71279881906 0.000000000000 -1531.71279882 9 1.526195284592e+03 -6.101357759311e+03 1.799583779077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.692771 -100.689930 -18.751672 -18.743380 -14.061403 -14.040991 -10.016645 -10.015250 -9.968249 -9.967184 -9.964042 -9.957930 -9.956855 -9.912934 -9.911580 -9.171396 -9.168551 -6.997187 -6.994244 -6.983584 -6.983266 -6.980816 -6.980459 -0.969006 -0.955634 -0.880328 -0.859064 -0.780779 -0.771433 -0.728869 -0.697820 -0.677528 -0.669271 -0.609823 -0.586857 -0.581907 -0.550169 -0.515362 -0.494234 -0.464389 -0.448876 -0.439165 -0.431907 -0.426079 -0.420177 -0.407076 -0.386013 -0.381711 -0.381193 -0.373150 -0.365203 -0.360372 -0.358010 -0.349231 -0.344437 -0.343544 -0.334255 -0.324946 -0.320792 -0.263138 -0.260166 -0.257023 -0.254398 -0.240513 -0.228094 -0.222431 -0.212996 -0.053704 -0.039320 -0.035769 -0.018646 0.051717 0.059084 0.069117 0.080907 0.083061 0.093998 0.097640 0.101109 0.106542 0.114186 0.121893 0.135276 0.138834 0.147545 0.148513 0.154613 0.163324 0.165507 0.170978 0.176784 0.183286 0.187428 0.195771 0.212274 0.215331 0.233001 0.240102 0.243761 0.250611 0.256101 0.263431 0.271286 0.275189 0.289624 0.300095 0.311359 0.316917 0.333520 0.335818 0.357210 0.366340 0.378874 0.383806 0.390787 0.399405 0.408056 0.420763 0.432137 0.465473 0.472926 0.486460 0.496678 0.519186 0.528007 0.538458 0.585180 0.593429 0.599527 0.637513 0.653815 0.675704 0.676304 0.706736 0.709320 0.723612 0.735836 0.746800 0.761309 0.779095 0.798812 0.817516 0.819854 0.825974 0.866020 0.873612 0.888325 0.909468 0.914270 0.935853 0.941735 0.945346 0.964623 0.995552 1.032165 1.036036 1.041779 1.052272 1.075044 1.082513 1.092939 1.107294 1.120401 1.140495 1.163378 1.178295 1.206183 1.238283 1.320885 1.347833 1.421107 1.456576 1.471990 1.682900 1.732327 5.900491 5.901527 5.904780 5.907200 5.918751 5.923754 8.653725 8.671954 22.374642 22.423200 22.472509 22.486199 22.574005 22.578685 22.600700 22.610935 22.631101 31.466977 31.487527 41.542579 41.563195 217.526922 217.548032 137.017141 137.017153 29.117439 29.117699 22.046451 22.045451 15.956842 15.959100 15.957881 15.958279 15.957771 15.957991 15.957035 15.956318 15.955250 21.398394 21.398389 20.479775 20.479887 20.497434 20.497886 20.497333 20.497844 2.354531 2.469507 2.060636 2.140261 2.221534 2.466258 1.610573 2.142830 1.798489 1.700559 1.698027 1.706624 1.627485 1.592799 1.450405 1.266124 1.365025 1.346109 1.327047 1.232890 1.244120 1.293997 1.159911 1.177808 1.455949 1.413081 1.664153 1.838766 1.693260 1.438942 1.381892 1.363556 1.744906 1.597785 1.601618 1.609722 2.331687 2.335572 2.307142 2.297510 2.111318 2.138198 2.265754 2.328544 2.183752 2.472731 2.155106 2.500614 1.251975 1.142706 1.094026 1.112339 1.825121 1.542955 1.354313 1.341687 1.520421 1.280869 1.304511 1.177399 1.260641 1.219417 1.176796 1.426256 1.330017 1.205496 1.223954 1.188315 1.385776 1.471060 1.504332 1.416550 1.617094 1.326790 1.453411 1.273319 1.701167 1.400656 1.464087 1.618216 1.402776 1.639306 1.720776 1.762787 1.952923 1.727353 1.749458 2.088545 1.852964 2.510234 2.566130 2.344846 2.437570 2.768539 1.937287 2.312155 1.921101 3.016631 3.058585 2.551953 2.118084 2.311930 2.105543 2.490678 2.499943 2.541615 2.802533 2.580956 2.364914 2.720621 3.140160 3.082386 3.146279 3.018460 2.458257 2.696362 2.776163 2.509498 2.718855 2.800853 2.969390 2.944832 2.883663 3.018220 2.756902 2.987815 2.984977 2.968636 3.107794 2.996681 2.739413 2.829320 2.922218 2.936260 2.592246 2.907676 2.647266 2.719572 2.673922 2.706652 2.740859 2.733362 2.841746 2.607175 2.826401 3.267129 2.911792 2.938709 3.641501 3.786930 5.090119 5.221559 16.527896 16.523703 16.521944 16.527689 16.561254 16.560100 34.759523 34.770202 57.408378 57.405155 57.407588 57.408081 57.390615 57.391146 57.386019 57.384389 57.382860 80.073679 80.072877 105.846363 105.842330 561.706767 561.730613 1.526195284592D+03 PT7976.400S 2018-01-26T20:16:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.009497 -0.009723 -0.238828 -0.259925 -0.144384 -0.375092 -0.144237 0.226409 -0.334996 -0.382168 -0.727165 -0.617834 -0.652584 0.263746 -0.801768 0.257422 0.273369 0.239432 0.241567 0.245517 0.224909 0.244013 0.239300 0.316319 0.261496 0.295380 0.261240 0.357828 0.260808 0.246333 0.243112 0.00000 -14.04099 -10.01665 -10.01525 -9.96825 -9.96718 -9.96404 -9.95793 -9.95685 -9.91293 -9.91158 -9.17140 -9.16855 -6.99719 -6.99424 -6.98358 -6.98327 -6.98082 -6.98046 -0.96901 -0.95563 -0.88033 -0.85906 -0.78078 -0.77143 -0.72887 -0.69782 -0.67753 -0.66927 -0.60982 -0.58686 -0.58191 -0.55017 -0.51536 -0.49423 -0.46439 -0.44888 -0.43916 -0.43191 -0.42608 -0.42018 -0.40708 -0.38601 -0.38171 -0.38119 -0.37315 -0.36520 -0.36037 -0.35801 -0.34923 -0.34444 -0.34354 -0.33425 -0.32495 -0.32079 -0.26314 -0.26017 -0.25702 -0.25440 -0.24051 -0.22809 -0.22243 -0.21300 -0.05370 -0.03932 -0.03577 -0.01865 0.05172 0.05908 0.06912 0.08091 0.08306 0.09400 0.09764 0.10111 0.10654 0.11419 0.12189 0.13528 0.13883 0.14754 0.14851 0.15461 0.16332 0.16551 0.17098 0.17678 0.18329 0.18743 0.19577 0.21227 0.21533 0.23300 0.24010 0.24376 0.25061 0.25610 0.26343 0.27129 0.27519 0.28962 0.30010 0.31136 0.31692 0.33352 0.33582 0.35721 0.36634 0.37887 0.38381 0.39079 0.39940 0.40806 0.42076 0.43214 0.46547 0.47293 0.48646 0.49668 0.51919 0.52801 0.53846 0.58518 0.59343 0.59953 0.63751 0.65381 0.67570 0.67630 0.70674 0.70932 0.72361 0.73584 0.74680 0.76131 0.77910 0.79881 0.81752 0.81985 0.82597 0.86602 0.87361 0.88833 0.90947 0.91427 0.93585 0.94173 0.94535 0.96462 0.99555 1.03217 1.03604 1.04178 1.05227 1.07504 1.08251 1.09294 1.10729 1.12040 1.14049 1.16338 1.17830 1.20618 1.23828 1.32088 1.34783 1.42111 1.45658 1.47199 1.68290 1.73233 5.90049 5.90153 5.90478 5.90720 5.91875 5.92375 8.65372 8.67195 22.37464 22.42320 22.47251 22.48620 22.57400 22.57868 22.60070 22.61094 22.63110 31.46698 31.48753 41.54258 41.56320 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22404 0.97399 1.01227 1.08236 0.92833 1.78973 1.80139 1.79626 0.22874 0.22786 0.22823 0.75313 0.90130 0.83632 0.72925 0.94846 0.84966 0.74383 1.22404 0.97394 1.01237 1.08202 0.92621 1.80278 1.78340 1.80123 0.22775 0.22923 0.22786 0.91902 0.67263 0.89923 0.97577 0.60202 0.95174 1.13251 0.85918 0.97062 0.86424 1.25656 1.03518 1.08657 0.43980 0.23497 0.39675 1.13249 0.85924 0.96796 0.86689 1.19901 1.03423 1.15212 0.42134 0.23963 0.42373 1.15924 0.83104 0.82175 0.70738 1.00071 0.95528 1.10863 0.14947 0.06426 0.33349 1.15920 0.83111 0.82957 0.70363 1.02608 0.99418 1.08188 0.26182 0.17037 0.30806 1.17430 0.81408 0.72948 0.60526 0.79245 0.95395 0.86475 0.03534 0.15657 0.03668 1.17456 0.81403 0.78958 0.26172 0.85334 0.84512 0.77537 0.07027 0.03123 0.14482 1.17433 0.81423 0.73719 0.61660 0.81083 0.94725 0.87766 0.06025 0.15308 0.13783 1.17434 0.81424 0.73576 0.63362 0.95801 0.75509 0.92067 0.18832 0.05286 0.15157 1.17423 0.81431 0.72456 0.70551 0.93317 0.92686 0.85269 0.23184 0.21163 0.12605 1.17447 0.81410 0.73584 0.76869 0.76966 0.95104 0.86201 0.10958 0.25067 0.14588 1.17446 0.81405 0.73262 0.79777 0.99392 0.67728 0.91437 0.26464 0.06722 0.16198 1.17460 0.81421 0.79782 0.22382 0.84016 0.84278 0.78266 0.08770 0.04878 0.12173 1.17419 0.81434 0.72717 0.71138 0.89402 0.91892 0.92690 0.18226 0.19869 0.21823 0.51315 0.22430 0.50670 0.21612 0.51290 0.24977 0.51403 0.23624 0.51201 0.23816 0.50890 0.27076 0.50833 0.24990 0.50725 0.25575 0.49085 0.18987 0.51100 0.23096 0.50822 0.18613 0.51058 0.22963 0.49993 0.14926 0.50333 0.23955 0.50338 0.24149 0.51014 0.27288 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 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.055157 -0.055083 -0.276387 -0.296649 -0.131245 -0.365904 -0.162864 0.239960 -0.329260 -0.384478 -0.700858 -0.581944 -0.598300 0.265744 -0.766094 0.262544 0.277181 0.237328 0.249736 0.249829 0.220332 0.241763 0.236996 0.319285 0.258044 0.305641 0.259790 0.350817 0.257117 0.255132 0.216985 0.00000 7.79734158e-01 6.63381105e-01 9.09662876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9819 1.6861 2.3121 3.4809 -107.0895 -124.3784 -98.9580 15.3756 -2.6647 0.4968 3.0524 -14.2364 11.1840 15.3756 -2.6647 0.4968 220.7960 93.7119 4.1525 56.1923 18.1441 12.6621 40.9497 18.6836 11.0040 -10.7176 -4449.5204 -2569.6406 -688.0307 382.0622 -218.5552 189.5241 -65.2367 -112.5128 -57.2746 -1142.6036 -811.1014 -503.1560 -13.7153 -35.8426 66.9806 0 -1531.7127988 2.463E-9 3.033E-5 2.2694178,-10.5844502,8.3150325,11.4314088,-1.9811575,0.3693234 C01 [X(C9H16Cl2N2O2)] 0.7797342 0.6633811 0.9096629 @ 0.000032001 -0.000008725 0.000014915 -0.000006839 -0.000008392 0.000009793 0.000011892 -0.000098257 0.000051137 -0.000003478 -0.000068160 -0.000011804 0.000053760 0.000027839 -0.000013225 0.000026028 -0.000007927 -0.000082146 -0.000026255 0.000005725 0.000064393 -0.000009730 0.000061029 -0.000047415 0.000000959 0.000001371 -0.000017834 -0.000004196 -0.000016616 0.000018059 0.000018065 0.000018903 0.000002091 -0.000022048 0.000011952 0.000002282 0.000007864 0.000049147 -0.000000772 -0.000042385 0.000142833 0.000044532 0.000028136 -0.000051679 -0.000068002 -0.000021948 -0.000036374 -0.000001204 0.000002047 0.000005424 -0.000001373 -0.000011763 -0.000005144 0.000003196 0.000002958 0.000008554 -0.000022665 -0.000014137 -0.000014959 -0.000000741 0.000002374 0.000003450 -0.000010658 -0.000004996 -0.000004102 -0.000006212 -0.000007990 0.000002685 -0.000004931 0.000017128 -0.000006830 0.000005343 -0.000009024 -0.000003339 -0.000014300 0.000000180 0.000004358 -0.000015773 -0.000010195 -0.000009245 0.000003199 -0.000008162 -0.000000636 0.000018624 0.000010168 0.000009104 0.000022683 -0.000009559 -0.000001859 0.000031294 -0.000000858 -0.000010128 0.000027515 239.01449999999988 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248844 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.01449999999988 0 1 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8519.inp" -scrdir="/scratch/" chk=000248844-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 000248844 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000065 0.114309 0.030834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.8659117215 198 448 198 67 67 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 31 31 31 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 0 239.01449999999988 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207906 0.000000 4.707829 6.256022 0.000000 7.962418 4.475115 4.370269 0.000000 4.148816 4.148476 2.324193 4.011038 0.000000 7.296296 5.828752 2.846702 2.324589 3.595656 0.000000 6.391096 5.004025 2.439355 2.834496 2.540360 1.471955 0.000000 4.904816 5.060905 1.272878 3.583199 1.389949 2.452277 1.551573 0.000000 2.794292 4.950630 2.749893 5.184217 1.486297 4.775952 3.894803 2.458019 0.000000 4.996513 2.782599 3.706347 3.966584 1.483646 4.173377 3.004341 2.549123 2.540468 0.000000 6.859348 5.980086 3.092926 4.190250 3.493358 2.484472 1.544115 2.528252 4.750259 3.902548 0.000000 1.887826 5.953117 3.254664 6.443971 2.483448 5.655338 4.608303 3.208343 1.536629 3.415086 5.015131 0.000000 5.934153 1.890535 4.484909 3.303845 2.501110 4.352982 3.592395 3.367850 3.364458 1.540501 4.814342 4.593644 0.000000 7.971717 5.556925 3.820527 1.272883 4.164495 1.386024 2.494509 3.327961 5.299654 4.501655 3.716810 6.434059 4.186671 0.000000 9.036333 6.908482 4.747320 2.450340 5.504260 2.466931 3.852559 4.571527 6.478359 5.969341 4.887600 7.623614 5.555457 1.522633 0.000000 6.767578 4.072833 3.337289 2.385929 2.666229 2.061171 1.100393 2.211403 4.136404 2.555811 2.187818 4.982577 2.898319 2.542938 4.042031 0.000000 2.992314 5.672611 2.450136 5.182116 2.119191 4.669714 4.097252 2.590421 1.102450 3.375868 5.055837 2.165895 3.930414 5.136969 6.115882 4.503195 0.000000 2.930444 4.486862 3.779259 5.474606 2.118632 5.497259 4.626108 3.334087 1.103553 2.589675 5.586847 2.180565 3.102203 5.812713 7.008011 4.642598 1.795705 0.000000 5.756460 2.955522 3.990635 3.965147 2.141679 4.003670 2.693681 2.755082 3.412555 1.102590 3.289282 4.028671 2.179101 4.452721 5.971894 2.088448 4.231989 3.624631 0.000000 4.561168 2.903523 4.397248 5.035226 2.108417 5.237656 4.007101 3.375167 2.604104 1.104570 4.712831 3.175018 2.174621 5.599602 7.055222 3.606318 3.623518 2.370361 1.768402 0.000000 6.495769 5.735945 3.493987 4.843768 3.390063 3.442979 2.194390 2.801298 4.591444 3.601812 1.104934 4.626756 4.755730 4.586512 5.870677 2.546464 5.108544 5.368190 2.867559 4.211047 0.000000 7.948989 6.319002 4.078073 4.278542 4.431383 2.727792 2.184997 3.493166 5.767602 4.624050 1.103330 6.093350 5.355932 3.795524 4.848802 2.523909 6.070277 6.544254 3.865225 5.473092 1.791123 0.000000 6.765594 6.921261 2.829131 4.850456 3.899166 2.775178 2.191196 2.746843 4.928170 4.625272 1.104927 5.022764 5.599420 4.145162 5.097637 3.104074 5.071635 5.893669 4.168885 5.380104 1.785454 1.799483 0.000000 7.444881 6.797892 2.764495 3.227931 4.134115 1.022236 2.138758 2.821333 5.142847 4.942971 2.721226 5.879973 5.246081 2.091471 2.615296 2.971865 4.888058 5.981103 4.805482 5.957481 3.764338 2.983590 2.597384 0.000000 2.428347 5.662279 3.970262 6.761618 2.771627 6.069541 4.838513 3.654147 2.209563 3.263194 5.077624 1.100633 4.594574 6.865615 8.171096 5.057230 3.103834 2.567483 3.723636 2.762907 4.469587 6.100462 5.224446 6.393649 0.000000 2.434033 6.671434 2.773153 6.554155 2.814073 5.382737 4.411426 3.049093 2.191771 3.966209 4.598171 1.098494 5.209497 6.334602 7.437945 5.001469 2.477524 3.098941 4.396079 3.937259 4.285000 5.698215 4.386596 5.433975 1.816905 0.000000 5.580387 2.431383 4.706230 3.836963 2.788933 4.941364 4.321653 3.781662 3.176312 2.205415 5.627932 4.536915 1.100474 4.683841 5.908332 3.796982 3.605614 2.650275 3.108191 2.543419 5.602495 6.259752 6.293489 5.752203 4.673930 5.266136 0.000000 6.651494 2.443574 4.375348 2.232616 2.855919 3.614139 3.147394 3.276845 3.923384 2.215407 4.501545 5.220514 1.101216 3.223733 4.562694 2.382444 4.281486 3.868476 2.540495 3.111008 4.673287 4.899769 5.305788 4.564211 5.337833 5.666992 1.815168 0.000000 10.006517 7.159512 5.738647 2.747602 6.305207 3.203210 4.512670 5.434809 7.374726 6.573665 5.447528 8.539471 6.038324 2.151697 1.103355 4.514042 7.092278 7.842653 6.471254 7.669089 6.417033 5.206189 5.766534 3.448799 9.010805 8.389653 6.465169 4.973442 0.000000 8.952569 7.039746 4.970863 2.776854 5.675484 3.184504 4.468843 4.883510 6.457971 6.196514 5.668512 7.709771 5.622128 2.153348 1.103768 4.638695 5.971819 6.893832 6.383666 7.236922 6.599003 5.770614 5.846370 3.321031 8.344574 7.598531 5.772580 4.671485 1.776198 0.000000 9.179431 7.755439 4.672350 3.366007 5.859481 2.578281 4.049494 4.739603 6.779399 6.509416 4.834485 7.778106 6.310901 2.206948 1.103117 4.486299 6.343430 7.442809 6.469589 7.585291 5.894941 4.784193 4.819200 2.287138 8.377015 7.439214 6.676151 5.383836 1.796048 1.796376 0.000000 C9H16Cl2N2O2 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 0 239.01449999999988 AuxInfo=1/0/N:11,15,12,13,9,10,7,14,8,1,2,6,5,4,3/E:(3,4)(5,6)(10,11)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCC3CCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s5s7;s5;s5;s7;s1s9;s2s10;s4s6;s14;s7;s9;s9;s10;s10;s11;s11;s11;s6;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4518874 0.2633992 0.1922507 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= 8515 NPrTT= 41402 LenC2= 7562 LenP2D= 24073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1531.37841061275 -1531.16657395703 0.211836655727 -1531.56679970907 -0.400225752041 -1531.63469408866 -0.067894379597 -1531.70728574120 -0.072591652534 -1531.71145919011 -0.004173448913 -1531.71242300169 -0.000963811575 -1531.71262047295 -0.000197471258 -1531.71263183780 -0.000011364850 -1531.71277159422 -0.000139756428 -1531.71277056089 0.000001033332 -1531.71277210479 -0.000001543900 -1531.71277218840 -0.000000083607 -1531.71277226523 -0.000000076826 -1531.71277226873 -0.000000003508 -1531.71277226958 -0.000000000849 -1531.71277226958 0.000000000000 -1531.71277226961 -0.000000000027 -1531.71277227 18 1.526195404202e+03 -6.101357745895e+03 1.799583657702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.14D-15 1.04D-09 XBig12= 2.21D+02 7.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.14D-15 1.04D-09 XBig12= 1.25D+02 2.57D+00. 93 vectors produced by pass 2 Test12= 9.14D-15 1.04D-09 XBig12= 1.56D-01 3.29D-02. 93 vectors produced by pass 3 Test12= 9.14D-15 1.04D-09 XBig12= 9.39D-05 7.33D-04. 59 vectors produced by pass 4 Test12= 9.14D-15 1.04D-09 XBig12= 8.20D-09 1.22D-05. 3 vectors produced by pass 5 Test12= 9.14D-15 1.04D-09 XBig12= 8.32D-13 1.24D-07. 1 vectors produced by pass 6 Test12= 9.14D-15 1.04D-09 XBig12= 2.39D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.144 0.433 148.767 -0.985 1.324 109.989 213.921 -6.125 281.885 -8.304 5.466 175.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805.800S 2018-01-26T20:23:51.000+01:00 -100.69278 -100.68994 -18.75168 -18.74336 -14.06141 -14.04099 -10.01665 -10.01524 -9.96825 -9.96718 -9.96404 -9.95792 -9.95686 -9.91293 -9.91158 -9.17140 -9.16856 -6.99719 -6.99425 -6.98359 -6.98327 -6.98082 -6.98047 -0.96901 -0.95563 -0.88033 -0.85906 -0.78078 -0.77144 -0.72887 -0.69782 -0.67753 -0.66927 -0.60982 -0.58686 -0.58191 -0.55017 -0.51536 -0.49423 -0.46439 -0.44888 -0.43916 -0.43191 -0.42608 -0.42018 -0.40707 -0.38601 -0.38171 -0.38119 -0.37315 -0.36521 -0.36037 -0.35801 -0.34923 -0.34444 -0.34354 -0.33426 -0.32495 -0.32079 -0.26314 -0.26017 -0.25703 -0.25440 -0.24051 -0.22810 -0.22243 -0.21298 -0.05371 -0.03932 -0.03577 -0.01865 0.05172 0.05909 0.06912 0.08090 0.08307 0.09400 0.09764 0.10112 0.10654 0.11419 0.12190 0.13528 0.13885 0.14755 0.14852 0.15462 0.16334 0.16552 0.17098 0.17679 0.18328 0.18743 0.19576 0.21226 0.21534 0.23303 0.24011 0.24377 0.25062 0.25611 0.26344 0.27129 0.27521 0.28964 0.30009 0.31137 0.31693 0.33354 0.33584 0.35719 0.36634 0.37887 0.38381 0.39081 0.39941 0.40806 0.42071 0.43214 0.46547 0.47293 0.48644 0.49665 0.51913 0.52799 0.53846 0.58517 0.59340 0.59955 0.63753 0.65382 0.67571 0.67630 0.70673 0.70932 0.72363 0.73581 0.74682 0.76129 0.77911 0.79880 0.81752 0.81985 0.82597 0.86601 0.87362 0.88833 0.90945 0.91426 0.93586 0.94176 0.94533 0.96463 0.99558 1.03215 1.03603 1.04177 1.05228 1.07503 1.08252 1.09294 1.10730 1.12039 1.14050 1.16337 1.17828 1.20620 1.23826 1.32088 1.34782 1.42110 1.45658 1.47199 1.68289 1.73237 5.90055 5.90151 5.90474 5.90717 5.91875 5.92377 8.65371 8.67194 22.37465 22.42320 22.47251 22.48620 22.57401 22.57869 22.60070 22.61094 22.63110 31.46698 31.48752 41.54260 41.56319 217.52691 217.54802 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 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.055147 -0.055091 -0.276350 -0.296670 -0.131177 -0.365957 -0.162701 0.239683 -0.328993 -0.384306 -0.700834 -0.582038 -0.598341 0.265788 -0.766043 0.262502 0.277136 0.237271 0.249696 0.249770 0.220313 0.241758 0.236970 0.319288 0.258033 0.305648 0.259811 0.350780 0.257113 0.255112 0.216978 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 Cl Cl O O N N C C C C C C C C C -0.055147 -0.055091 -0.276350 -0.296670 -0.131177 -0.046670 0.099801 0.239683 0.185414 0.115160 -0.001793 -0.018357 0.012251 0.265788 -0.036840 0.00000 -6.81558405e-01 -8.84377494e-01 7.92843850e-01 1.54143996e+02 4.33479870e-01 1.48767071e+02 -9.85010538e-01 1.32365954e+00 1.09988694e+02 -7.0932 -6.4619 -0.0008 0.0010 0.0018 7.1785 23.2174 34.5433 39.6997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9601 34.5066 39.6884 50.9741 58.1582 70.0788 77.2378 90.9991 98.6168 146.7526 163.0207 205.1878 215.3440 229.3760 231.8546 239.3605 280.4768 310.0639 341.3999 383.1629 413.6335 453.6549 528.0577 563.5916 589.8231 610.9971 622.0888 685.6340 701.1846 726.1920 771.0534 781.7639 799.5614 883.2499 931.4472 956.2421 998.6099 1001.7282 1033.8885 1040.2399 1044.0747 1051.2568 1057.5625 1100.6922 1119.4433 1141.0981 1176.7829 1226.2208 1253.6221 1258.5862 1262.4883 1283.3405 1291.8774 1301.2173 1334.9177 1353.5890 1365.5494 1385.0537 1390.0764 1411.5810 1449.8136 1450.1348 1459.2420 1461.9088 1467.5892 1474.6723 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1.0797 1.4948 1.3786 2.0776 0.9655 0.4558 0.4406 0.8828 2.0892 1.6229 0.8771 0.8903 0.9155 2.6243 1.0682 1.6433 1.4672 1.8658 1.0932 1.5855 1.6329 2.0943 1.2013 1.4694 1.1885 1.2191 1.3322 1.3081 1.4584 1.3596 1.3937 1.4614 1.3971 2.5164 1.3644 1.3023 1.3949 1.5029 1.3395 1.5927 1.4047 1.6785 1.5501 9.1048 9.2508 5.4483 5.4937 5.7211 5.7459 5.7717 5.8394 6.0752 6.1734 6.1639 6.2152 6.2590 6.2321 6.2582 6.4446 6.5143 7.9978 2.0694 1.3378 2.1101 1.9793 3.9138 7.2240 3.0693 4.7234 4.1026 6.3011 8.2465 1.7558 1.4695 2.3432 3.1844 0.5613 6.8700 7.7883 10.6252 22.9346 14.3514 4.5160 16.8492 100.9225 16.4353 14.8842 32.5453 24.2504 43.7970 32.5244 2.9040 7.6853 7.6257 0.7692 1.3318 5.1437 3.0551 5.1529 22.9289 0.5480 10.4333 10.1974 4.1962 2.7352 29.2564 69.1647 20.7133 18.0364 36.6178 34.1193 11.3327 11.9068 12.0611 8.0762 37.1590 6.7098 8.2002 40.4087 47.2773 96.6714 9.4964 22.5679 17.3047 99.7934 9.5179 73.5588 14.9339 24.7654 63.0196 250.8541 185.1173 18.6324 9.0854 17.5229 11.4528 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