Gaussian 09 GINC-KIMIK2031 CBGUSER 000146761 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.02919999999983 0 1 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4634.inp" -scrdir="/scratch/" chk=000146761.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146761 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 9 9 11 11 12 12 13 13 13 14 15 16 14 15 8 10 8 10 13 7 8 9 17 10 18 19 11 12 15 20 14 21 22 23 24 16 16 25 1.7211 1.7211 1.2241 1.2233 1.3786 1.3769 1.4505 1.5316 1.5111 1.4914 1.0966 1.5033 1.096 1.0942 1.3948 1.3949 1.3949 1.0876 1.395 1.0873 1.0939 1.094 1.0925 1.3949 1.3948 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 7 7 7 8 8 9 6 6 6 10 10 18 3 3 5 6 6 11 4 4 5 9 9 15 9 9 14 5 5 5 22 22 23 1 1 12 2 2 11 14 14 15 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 13 13 8 9 17 9 17 17 10 18 19 18 19 19 5 6 6 11 12 12 5 7 7 15 20 20 14 21 21 22 23 24 23 24 24 12 16 16 11 16 16 15 25 25 113.8682 122.4408 123.6906 104.5929 111.914 109.5941 110.8245 108.1727 111.4631 105.1355 110.2335 114.7204 107.8082 110.3055 108.42 127.5362 124.4312 108.0154 120.0176 119.9809 120.0015 128.1015 123.8173 108.0743 120.0008 120.0586 119.9406 119.9983 120.6825 119.3191 108.5267 108.7696 111.1407 108.2541 109.9715 110.1096 119.979 120.021 120.0001 119.9855 120.0121 120.0024 119.9968 119.9979 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 8 8 13 13 8 8 8 10 10 10 8 8 8 9 9 9 17 17 17 7 7 9 9 17 17 7 7 8 8 17 17 6 6 18 18 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 1 1 12 12 2 2 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 3 6 3 6 4 7 4 7 22 23 24 22 23 24 10 18 19 10 18 19 10 18 19 3 5 3 5 3 5 11 12 11 12 11 12 4 5 4 5 4 5 15 20 15 20 14 21 14 21 2 16 2 16 1 16 1 16 15 25 15 25 14 25 14 25 -179.6459 1.822 0.5674 -177.9647 -179.0242 1.911 0.7596 -178.3053 61.3084 -56.2589 -177.6408 -118.4572 123.9755 2.5936 5.5379 -110.3975 126.8897 -114.5085 129.5561 6.8432 121.3082 5.3728 -117.34 176.7828 -4.6285 -62.4444 116.1443 60.0271 -121.3841 -123.0052 56.92 120.6634 -59.4115 0.1269 -179.948 176.1782 -4.7075 -66.2285 112.8858 51.9832 -128.9025 179.9302 -0.0612 0.0051 -179.9863 -179.9348 0.1805 -0.0097 -179.8943 -179.9911 0.0049 0.0003 179.9963 179.9964 0.0044 -0.1174 179.8906 -179.9864 0.0081 0.0056 -179.9998 179.9857 -0.0088 -0.0103 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6644 LenP2D= 21867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00766 0.00846 0.01102 0.01632 0.01708 0.02137 0.02146 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02166 0.03074 0.04155 0.04732 0.04991 0.05594 0.06782 0.07596 0.07809 0.08806 0.09839 0.14131 0.15833 0.15998 0.16000 0.16052 0.16141 0.16200 0.17000 0.21158 0.23379 0.23527 0.23805 0.24829 0.24995 0.24998 0.25001 0.25008 0.25630 0.27412 0.29773 0.30254 0.32777 0.33463 0.34041 0.34158 0.34198 0.34350 0.34365 0.34627 0.34710 0.35079 0.35112 0.35893 0.39350 0.42372 0.42585 0.44833 0.46243 0.46515 0.46540 0.47765 0.51089 0.92013 0.94120 RFO step: Lambda=-2.40899651D-08. 1 2 0.00077979 0.00000034 0.00000062 0.00000059 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 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 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 3.43992 3.43833 2.36460 2.36656 2.66701 2.67970 2.77511 2.93815 2.93548 2.88463 2.08790 2.89299 2.08482 2.08457 2.67394 2.68188 2.66075 2.06726 2.65533 2.06885 2.08397 2.08372 2.08144 2.66289 2.65924 2.06414 1.98194 2.14719 2.15381 1.82129 2.01600 1.92998 1.94610 1.85540 1.88857 1.85333 1.96689 1.97088 1.90081 1.90720 1.86377 2.17446 2.22174 1.88694 2.09555 2.10071 2.08680 2.17243 2.22962 1.88114 2.08142 2.10465 2.09709 2.07988 2.11290 2.09036 1.92489 1.92278 1.88020 1.89311 1.92043 1.92264 2.07635 2.06695 2.13988 2.07591 2.06875 2.13853 2.03986 2.12146 2.12186 -3.11396 0.01739 0.00442 3.13577 3.12595 -0.01405 0.00766 -3.13233 1.08015 -1.00911 -3.10680 -2.08693 2.10699 0.00930 0.00494 -2.07468 2.09468 -2.13785 2.06571 -0.04811 1.99343 -0.08619 -2.20002 3.11792 -0.01308 -0.97749 2.17470 1.07711 -2.05388 -2.27125 0.88784 1.93685 -1.18725 -0.09766 3.06143 -3.13523 0.00471 -1.01278 2.12715 1.01717 -2.12608 -3.13057 0.00368 -0.00633 3.12792 3.12908 -0.00312 0.00489 -3.12731 -3.13673 0.00309 0.01217 -3.13120 -3.13928 -0.00008 -0.00696 3.13224 3.13608 -0.00371 -0.00313 3.14027 3.14143 -0.00197 0.00161 3.14140 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00010 0.00002 0.00007 -0.00004 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00003 0.00002 0.00013 -0.00009 -0.00009 0.00002 -0.00003 -0.00003 0.00007 -0.00003 0.00000 -0.00011 0.00012 0.00000 -0.00006 0.00004 0.00002 -0.00008 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00046 -0.00051 0.00002 -0.00003 0.00029 0.00034 -0.00019 -0.00015 -0.00059 -0.00060 -0.00060 -0.00006 -0.00007 -0.00007 -0.00026 -0.00034 -0.00030 -0.00044 -0.00052 -0.00047 -0.00035 -0.00043 -0.00039 0.00040 0.00046 0.00051 0.00056 0.00042 0.00047 -0.00011 -0.00019 -0.00023 -0.00030 -0.00014 -0.00022 0.00002 -0.00002 0.00004 -0.00001 0.00006 0.00002 -0.00005 -0.00008 0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00006 -0.00004 -0.00008 0.00002 -0.00011 0.00003 0.00000 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00002 0.00006 -0.00005 0.00000 0.00004 0.00003 -0.00010 0.00010 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00003 -0.00007 -0.00004 0.00005 -0.00001 0.00008 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00007 -0.00001 -0.00006 0.00005 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00051 -0.00052 0.00009 0.00008 0.00043 0.00032 -0.00018 -0.00028 -0.00120 -0.00122 -0.00118 -0.00054 -0.00055 -0.00052 -0.00030 -0.00031 -0.00029 -0.00047 -0.00049 -0.00046 -0.00041 -0.00043 -0.00040 0.00048 0.00049 0.00060 0.00061 0.00060 0.00062 0.00044 0.00051 0.00029 0.00037 0.00033 0.00040 -0.00010 0.00001 -0.00008 0.00003 -0.00013 -0.00002 -0.00003 0.00000 -0.00011 -0.00008 0.00000 0.00009 0.00007 0.00016 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00001 -0.00007 -0.00008 -0.00007 -0.00002 -0.00005 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00007 0.00017 -0.00003 -0.00001 -0.00002 -0.00008 0.00005 0.00003 -0.00011 0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00005 0.00004 0.00004 0.00005 -0.00008 0.00023 -0.00016 -0.00009 0.00004 -0.00002 -0.00001 0.00007 -0.00004 -0.00004 -0.00007 0.00014 -0.00007 -0.00010 0.00008 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00001 -0.00006 0.00006 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00097 -0.00103 0.00011 0.00006 0.00072 0.00066 -0.00037 -0.00043 -0.00179 -0.00182 -0.00178 -0.00059 -0.00063 -0.00059 -0.00056 -0.00065 -0.00058 -0.00091 -0.00101 -0.00093 -0.00076 -0.00086 -0.00079 0.00088 0.00095 0.00111 0.00117 0.00103 0.00109 0.00033 0.00033 0.00007 0.00006 0.00019 0.00019 -0.00007 -0.00001 -0.00004 0.00003 -0.00007 0.00000 -0.00009 -0.00009 -0.00008 -0.00008 0.00007 0.00014 0.00007 0.00014 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00009 -0.00007 -0.00004 0.00000 -0.00005 -0.00002 0.00006 0.00002 0.00004 0.00000 3.43994 3.43834 2.36460 2.36663 2.66718 2.67967 2.77511 2.93812 2.93540 2.88468 2.08793 2.89289 2.08483 2.08455 2.67397 2.68183 2.66073 2.06726 2.65536 2.06885 2.08396 2.08371 2.08145 2.66285 2.65926 2.06413 1.98196 2.14714 2.15386 1.82133 2.01606 1.92990 1.94633 1.85523 1.88847 1.85337 1.96686 1.97088 1.90087 1.90716 1.86373 2.17439 2.22188 1.88687 2.09545 2.10079 2.08681 2.17244 2.22963 1.88112 2.08140 2.10465 2.09711 2.07987 2.11293 2.09035 1.92481 1.92279 1.88014 1.89317 1.92051 1.92264 2.07636 2.06694 2.13989 2.07593 2.06873 2.13852 2.03986 2.12146 2.12187 -3.11494 0.01635 0.00453 3.13582 3.12667 -0.01339 0.00729 -3.13277 1.07836 -1.01093 -3.10858 -2.08753 2.10637 0.00872 0.00439 -2.07533 2.09410 -2.13876 2.06471 -0.04905 1.99266 -0.08705 -2.20081 3.11880 -0.01213 -0.97638 2.17588 1.07814 -2.05279 -2.27092 0.88816 1.93692 -1.18719 -0.09747 3.06161 -3.13530 0.00470 -1.01281 2.12718 1.01710 -2.12609 -3.13066 0.00359 -0.00642 3.12784 3.12915 -0.00298 0.00496 -3.12717 -3.13672 0.00311 0.01218 -3.13117 -3.13930 -0.00008 -0.00704 3.13217 3.13604 -0.00371 -0.00318 3.14025 3.14148 -0.00195 0.00165 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003208 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.622116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 6 7 7 7 9 9 11 11 12 12 13 13 13 14 15 16 14 15 8 10 8 10 13 7 8 9 17 10 18 19 11 12 15 20 14 21 22 23 24 16 16 25 1.8203 1.8195 1.2513 1.2523 1.4113 1.418 1.4685 1.5548 1.5534 1.5265 1.1049 1.5309 1.1032 1.1031 1.415 1.4192 1.408 1.0939 1.4051 1.0948 1.1028 1.1027 1.1015 1.4091 1.4072 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 7 7 7 8 8 9 6 6 6 10 10 18 3 3 5 6 6 11 4 4 5 9 9 15 9 9 14 5 5 5 22 22 23 1 1 12 2 2 11 14 14 15 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 13 13 8 9 17 9 17 17 10 18 19 18 19 19 5 6 6 11 12 12 5 7 7 15 20 20 14 21 21 22 23 24 23 24 24 12 16 16 11 16 16 15 25 25 113.5568 123.0247 123.4043 104.3522 115.5085 110.5797 111.5031 106.3065 108.2068 106.188 112.6942 112.9233 108.9083 109.2746 106.7863 124.5875 127.2961 108.1134 120.0663 120.3615 119.5647 124.4712 127.7476 107.7812 119.2563 120.5877 120.1546 119.1683 121.0605 119.7691 110.2883 110.1673 107.7276 108.4672 110.0324 110.1592 118.9661 118.4276 122.6061 118.9406 118.5308 122.5285 116.8751 121.551 121.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 13 8 8 13 13 8 8 8 10 10 10 8 8 8 9 9 9 17 17 17 7 7 9 9 17 17 7 7 8 8 17 17 6 6 18 18 19 19 6 6 12 12 6 6 11 11 9 9 20 20 9 9 21 21 1 1 12 12 2 2 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 3 6 3 6 4 7 4 7 22 23 24 22 23 24 10 18 19 10 18 19 10 18 19 3 5 3 5 3 5 11 12 11 12 11 12 4 5 4 5 4 5 15 20 15 20 14 21 14 21 2 16 2 16 1 16 1 16 15 25 15 25 14 25 14 -178.417 0.9962 0.2532 179.6663 179.1035 -0.8052 0.4392 -179.4695 61.8879 -57.8179 -178.0068 -119.5724 120.7218 0.5329 0.2833 -118.8702 120.0165 -122.4899 118.3567 -2.7566 114.215 -4.9385 -126.0518 178.6435 -0.7492 -56.006 124.6013 61.714 -117.6787 -130.1329 50.8693 110.9733 -68.0246 -5.5953 175.4069 -179.6352 0.2696 -58.0279 121.8769 58.2796 -121.8156 -179.3687 0.2108 -0.3628 179.2167 179.283 -0.1788 0.2801 -179.1816 -179.7213 0.1768 0.6973 -179.4046 -179.8674 -0.0048 -0.3986 179.464 179.6841 -0.2127 -0.1792 179.924 179.9906 -0.1127 0.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.02919999999983 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397547 0.000000 5.834081 6.161714 0.000000 6.369216 8.443361 4.621521 0.000000 5.791412 7.301459 2.335578 2.338977 0.000000 5.198945 5.199383 2.423542 3.590909 2.339346 0.000000 5.501179 6.215523 3.592745 2.409032 2.332393 1.531588 0.000000 5.496271 6.163068 1.224051 3.489444 1.378565 1.511139 2.407395 0.000000 4.000073 3.999993 3.021943 4.527081 3.370754 1.491428 2.505026 2.471912 0.000000 5.797107 7.399237 3.487391 1.223299 1.376855 2.410002 1.503324 2.309162 3.440984 0.000000 4.510874 2.703311 3.811063 5.822881 4.639623 2.500197 3.601242 3.553380 1.394756 4.730339 0.000000 2.703251 4.510833 3.572942 4.489382 3.560533 2.499853 3.036909 3.024461 1.394893 3.593505 2.415926 0.000000 6.510327 8.504867 2.913504 2.946491 1.450519 3.737019 3.736099 2.479873 4.656076 2.493072 5.913942 4.644442 0.000000 1.721125 4.000256 4.668196 5.764468 4.915141 3.781781 4.343528 4.324522 2.416064 4.952192 2.789749 1.394961 5.895768 0.000000 4.000345 1.721108 4.852903 6.854206 5.745203 3.781989 4.755207 4.709644 2.415964 5.829821 1.394947 2.789726 6.940042 2.415943 0.000000 2.703753 2.703584 5.213853 6.829517 5.858643 4.281244 5.055799 5.021770 2.789817 5.921254 2.416062 2.416080 6.932301 1.394888 1.394847 0.000000 6.108001 5.128021 2.744470 4.296759 3.069698 1.096606 2.162127 2.125969 2.150296 3.159739 2.597177 3.416758 4.398404 4.565869 3.989745 4.792608 0.000000 6.523140 6.661808 4.203307 2.759345 2.999654 2.169836 1.096035 3.081386 3.297263 2.114027 4.140783 4.040777 4.324458 5.297190 5.373818 5.859651 2.280453 0.000000 4.943789 6.033481 4.386203 2.715643 3.128974 2.223669 1.094201 3.238509 2.579257 2.144512 3.620810 2.784971 4.464290 3.913996 4.546767 4.666721 2.924632 1.776645 0.000000 5.598509 2.851173 3.989427 6.196728 4.972689 2.708360 3.859340 3.805702 2.155915 5.076056 1.087636 3.401999 6.268083 3.877384 2.154831 3.401315 2.338826 4.137196 4.058621 0.000000 2.839749 5.598024 3.582949 3.740068 3.005914 2.718500 2.879525 2.889009 2.162320 2.997642 3.405773 1.087253 3.935273 2.147879 3.876922 3.396746 3.784486 3.968655 2.643949 4.306397 0.000000 5.990392 8.401795 2.937639 3.661952 2.075826 4.101727 4.302371 2.776724 4.711076 3.175503 5.954773 4.463884 1.093925 5.561003 6.816025 6.647612 4.871681 5.060884 4.891080 6.438694 3.720244 0.000000 7.375041 8.859475 2.872888 3.723141 2.078929 4.112839 4.303314 2.747656 5.165787 3.208937 6.295605 5.371141 1.093972 6.630523 7.399300 7.544136 4.542502 4.717432 5.179920 6.494479 4.801549 1.772893 0.000000 6.968777 9.327024 3.973395 2.573389 2.107310 4.432309 4.065046 3.382068 5.380675 2.611834 6.699911 5.262012 1.092539 6.508872 7.717874 7.635704 5.118844 4.566786 4.688352 7.078481 4.421424 1.790735 1.792283 0.000000 2.853022 2.852903 6.200109 7.813850 6.891677 5.369076 6.107335 6.073465 3.877649 6.952259 3.401951 3.401925 7.909500 2.155550 2.155592 1.087832 5.860100 6.906736 5.647527 4.299535 4.293224 7.548886 8.539258 8.600420 0.000000 0.6331144 0.2499190 0.2085563 -10.02988 -10.02897 -9.98058 -9.97957 -9.94623 -9.94553 -9.94257 -9.93334 -9.92978 -9.92867 -9.92858 -9.20438 -9.20367 -7.02982 -7.02911 -7.01623 -7.01558 -7.01555 -7.01487 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -100.72332 -100.72262 -18.77288 -18.77001 -14.07639 -10.02988 -10.02897 -9.98058 -9.97957 -9.94623 -9.94553 -9.94257 -9.93334 -9.92978 -9.92867 -9.92858 -9.20438 -9.20367 -7.02982 -7.02911 -7.01623 -7.01558 -7.01555 -7.01487 -1.01569 -0.99392 -0.91669 -0.85865 -0.83266 -0.80318 -0.76462 -0.71057 -0.68594 -0.67015 -0.65472 -0.60631 -0.56879 -0.56240 -0.51848 -0.49942 -0.47764 -0.46058 -0.44684 -0.43990 -0.42414 -0.42257 -0.41377 -0.40148 -0.40010 -0.38776 -0.37731 -0.37558 -0.37429 -0.36564 -0.35476 -0.34734 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AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553215 0.000000 6.090676 6.174461 0.000000 6.910882 8.855838 4.683873 0.000000 6.198174 7.492532 2.358503 2.364188 0.000000 5.337680 5.331037 2.516807 3.691298 2.401674 0.000000 5.670565 6.478747 3.678511 2.501873 2.383357 1.554800 0.000000 5.749262 6.235020 1.251294 3.556896 1.411323 1.553389 2.455155 0.000000 4.109755 4.107421 3.109732 4.792091 3.534288 1.526481 2.606091 2.545880 0.000000 6.204378 7.696079 3.557414 1.252331 1.418034 2.467440 1.530907 2.366923 3.633136 0.000000 4.622504 2.787900 3.805380 6.099358 4.754257 2.548844 3.758022 3.566828 1.414987 4.918859 0.000000 2.786658 4.622837 3.750149 4.866159 3.848277 2.556215 3.128506 3.190288 1.419188 3.880221 2.449067 0.000000 7.048131 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5.716285 2.910703 3.926564 6.417069 5.024309 2.762592 4.032074 3.773986 2.185005 5.218974 1.093946 3.445911 6.302510 3.895993 2.174092 3.451639 2.339821 4.290691 4.336037 0.000000 2.902258 5.717364 3.835805 4.141086 3.377826 2.781588 2.929180 3.122897 2.194518 3.318073 3.449157 1.094790 4.411687 2.168079 3.897885 3.449887 3.836524 3.974967 2.484692 4.364054 0.000000 6.612903 8.670758 2.978002 3.688912 2.120329 4.233163 4.397241 2.860331 4.968694 3.256563 6.148302 4.896157 1.102787 6.028744 7.066447 7.052935 4.958402 5.223984 4.917527 6.539096 4.262516 0.000000 7.897256 8.980159 2.923191 3.703230 2.118714 4.215663 4.393033 2.831964 5.350829 3.261621 6.383770 5.721458 1.102655 6.986209 7.530513 7.831447 4.585116 4.908098 5.226756 6.482330 5.272746 1.789511 0.000000 7.525267 9.534801 3.985007 2.478189 2.086818 4.467216 4.068375 3.406332 5.550585 2.588125 6.818081 5.603318 1.101453 6.897877 7.899850 7.974068 5.101466 4.634219 4.650554 7.107785 4.868480 1.805966 1.807255 0.000000 2.925026 2.925448 6.302135 8.298535 7.172785 5.475335 6.311623 6.206981 3.948919 7.299465 3.460025 3.459343 8.254951 2.188510 2.187001 1.092294 5.913262 7.014914 5.869234 4.354070 4.350151 7.977731 8.840531 8.968567 0.000000 0.6050638 0.2311395 0.1923508 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6564 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.47D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.55538284575 -1548.39498260459 0.160400241160 -1548.81128293346 -0.416300328864 -1548.88537626827 -0.074093334807 -1548.91999469478 -0.034618426517 -1548.92788385523 -0.007889160450 -1548.92857757935 -0.000693724120 -1548.92861504802 -0.000037468664 -1548.92861809712 -0.000003049101 -1548.92884842887 -0.000230331753 -1548.92884786227 0.000000566599 -1548.92884881195 -0.000000949674 -1548.92884894765 -0.000000135700 -1548.92884895971 -0.000000012061 -1548.92884896050 -0.000000000789 -1548.92884896069 -0.000000000192 -1548.92884896070 -0.000000000009 -1548.92884896068 0.000000000017 -1548.92884896 18 1.544664817915e+03 -6.185029282956e+03 1.825393966127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73904835e-01 -3.93157134e-01 3.24778544e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004222628 0.042160110 -0.009358884 -0.035811291 -0.024010919 0.003072985 -0.000020866 -0.014112877 -0.042279822 0.037665775 0.029026203 0.011376685 0.021717851 0.008859258 -0.017156797 -0.000319859 -0.003632968 0.017144895 -0.001993806 -0.008798183 0.006121423 -0.011339468 -0.002322276 0.019713852 -0.005568621 -0.007990985 -0.001736192 -0.022865193 -0.011081665 0.017415306 -0.001933595 -0.012178125 0.002602907 0.005850683 0.012174383 -0.002248811 0.000819723 -0.001325351 -0.008949688 0.005550406 -0.033172557 0.007672701 0.027398897 0.018755097 -0.002219305 -0.017134751 0.006803634 -0.002457841 -0.004442526 -0.004280576 -0.002494484 0.001859819 -0.000500727 0.006893164 -0.002115722 0.001843277 0.002520706 0.000331687 -0.004792451 0.000482273 0.004642893 0.003666277 -0.000713229 0.000455473 0.004123727 -0.006306468 0.004307284 -0.003406341 -0.003950486 0.001482459 0.002275856 0.005571287 -0.004314623 0.001918180 -0.000716179 0.042279822 0.013843660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.94915074446 -1548.94917937151 -0.000028627054 -1548.94917899803 0.000000373481 -1548.94917955777 -0.000000559742 -1548.94917961656 -0.000000058784 -1548.94917962641 -0.000000009848 -1548.94917962694 -0.000000000535 -1548.94917962708 -0.000000000138 -1548.94917962707 0.000000000007 -1548.94917963 9 1.543421940461e+03 -6.114591638925e+03 1.790971602167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 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 -100.720486 -100.719970 -18.776541 -18.776387 -14.077799 -10.037699 -10.036612 -9.992694 -9.991987 -9.959352 -9.958878 -9.948033 -9.946107 -9.943077 -9.942137 -9.941127 -9.199469 -9.198952 -7.025376 -7.024865 -7.011445 -7.011046 -7.010937 -7.010518 -0.999226 -0.979991 -0.897412 -0.843886 -0.806276 -0.790793 -0.757231 -0.711017 -0.689017 -0.665837 -0.653646 -0.595823 -0.568581 -0.559682 -0.515077 -0.495289 -0.476874 -0.456011 -0.443197 -0.433913 -0.423580 -0.418964 -0.408901 -0.403414 -0.398510 -0.383976 -0.380236 -0.373191 -0.370570 -0.363131 -0.354673 -0.348651 -0.328266 -0.325113 -0.293773 -0.288331 -0.282502 -0.259390 -0.258138 -0.243364 -0.239460 -0.229826 -0.087252 -0.075239 -0.070386 -0.050805 -0.034621 -0.008785 0.053458 0.056814 0.070719 0.084536 0.088399 0.093304 0.110399 0.118046 0.128267 0.132311 0.138246 0.151923 0.155288 0.158760 0.179309 0.181028 0.191268 0.198610 0.208788 0.226671 0.229337 0.241698 0.259198 0.260427 0.267974 0.270567 0.289715 0.295411 0.308767 0.316983 0.328331 0.331733 0.341629 0.345135 0.347965 0.358302 0.365515 0.377199 0.380702 0.399425 0.404797 0.412557 0.415390 0.430167 0.438207 0.451466 0.468939 0.473959 0.488720 0.494248 0.498414 0.521424 0.534764 0.555672 0.574966 0.588689 0.598576 0.614409 0.619961 0.639768 0.670582 0.676991 0.687682 0.696794 0.707772 0.726790 0.761165 0.772841 0.785473 0.790291 0.812355 0.827966 0.848363 0.862959 0.889201 0.894302 0.908031 0.930851 0.947816 0.959684 0.991565 1.011052 1.024995 1.035155 1.053255 1.070872 1.115543 1.125004 1.136670 1.148029 1.230946 1.264075 1.305927 1.382359 1.400156 1.425537 1.646673 1.690557 5.854636 5.864258 5.882587 5.891500 5.895561 5.902029 8.760222 8.839310 22.242361 22.376409 22.454245 22.488476 22.518017 22.534214 22.594267 22.633455 22.657705 22.669287 22.751989 31.451571 41.516381 41.529541 217.655212 217.750262 137.016866 137.016872 29.116905 29.117145 22.044293 15.957434 15.956440 15.956167 15.956288 15.955639 15.955500 15.957372 15.953862 15.954979 15.953367 15.953676 21.398145 21.398134 20.478936 20.478924 20.497669 20.497753 20.497659 20.497767 2.373793 2.655667 2.253376 1.792418 2.567696 1.839899 2.088649 1.880220 2.083553 1.564795 1.775671 1.742751 1.749062 1.635218 1.448035 1.175348 1.249893 1.330172 1.707123 1.769242 1.634889 1.356262 1.709034 1.651371 1.491527 1.418244 1.726755 1.710577 1.510173 1.493709 1.589943 1.783385 1.765527 1.709698 1.874320 2.389553 2.420149 2.080781 2.135119 1.836474 1.771404 2.401704 2.174231 1.563111 1.626328 2.604318 2.188748 2.722447 1.788591 1.404853 1.278026 1.325301 1.417636 1.362205 1.405812 1.465046 1.547687 1.501686 1.459665 1.137379 1.486494 1.196890 1.697932 1.278206 1.389318 1.387623 1.460007 1.521234 1.694310 1.822375 1.419847 1.326825 1.746003 1.658064 1.858330 1.639153 1.635190 2.113243 2.000735 1.854782 1.957467 1.855337 2.186360 1.749860 1.904488 2.379221 2.047871 1.691637 1.766593 1.957456 1.722479 2.290893 1.593265 2.113418 2.664127 2.234248 3.236316 2.142286 2.532699 2.691202 1.978356 2.878300 2.325488 2.234082 2.304208 2.313685 3.046591 2.916555 3.098340 2.833596 3.174384 2.462613 2.570611 2.683927 2.614228 2.612068 2.629061 2.664281 2.851168 2.818662 2.694249 2.772743 2.735617 2.913259 2.840940 2.936317 2.974805 2.779286 3.061923 3.146588 3.225429 2.995098 2.555025 2.747539 2.792472 3.361002 3.199963 3.074671 2.751678 2.873550 2.811778 3.663161 3.235319 3.202811 5.098793 5.126580 16.518662 16.517181 16.537184 16.559272 16.561234 16.530664 34.837041 34.893596 57.408277 57.402528 57.405767 57.404002 57.399659 57.404693 57.401389 57.396022 57.387616 57.395070 57.385101 80.075261 105.844440 105.843467 561.879737 561.984177 1.543421940461D+03 PT1781.800S 2017-07-20T14:51:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.006041 0.007126 -0.167064 -0.182266 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22401 0.97475 1.01011 1.09030 0.93021 1.80307 1.78229 1.80204 0.22716 0.22886 0.22781 0.92873 0.66330 0.90948 0.95941 0.57190 0.96646 0.74384 1.22401 0.97472 1.01018 1.09048 0.92938 1.78992 1.79496 1.80252 0.22822 0.22781 0.22777 0.76105 0.82526 0.91552 0.71170 0.80849 0.97550 1.13254 0.85913 0.97990 0.84872 1.24238 1.04837 1.08044 0.41086 0.34687 0.23698 1.13254 0.85914 0.97903 0.84979 1.09822 1.01771 1.25619 0.28602 0.32429 0.40105 1.15927 0.83094 0.83559 0.67515 1.00651 1.07870 0.98762 0.15029 0.34052 0.09319 1.17425 0.81398 0.71851 0.68593 0.87473 0.92973 0.85001 0.05035 0.22751 0.05375 1.17422 0.81416 0.72416 0.67129 0.86553 0.92209 0.90818 0.10671 0.21246 0.16004 1.17458 0.81401 0.79220 0.27177 0.82701 0.75228 0.88946 0.11062 0.14478 0.06951 1.17441 0.81396 0.75909 0.38005 0.89207 0.90833 0.77592 -0.17682 -0.32017 0.19593 1.17460 0.81412 0.79721 0.23953 0.87400 0.75766 0.83412 0.09751 0.13460 0.09776 1.17435 0.81401 0.75010 0.55634 0.89583 0.94556 0.78716 0.05580 0.22839 0.22863 1.17432 0.81399 0.74684 0.55277 0.91982 0.92205 0.79280 0.10512 0.10355 0.22502 1.17422 0.81442 0.73560 0.69937 0.85634 0.96425 0.87926 0.14179 0.20814 0.12898 1.17450 0.81394 0.75049 0.65514 0.95174 0.76118 0.82066 -0.04230 -0.04676 0.24048 1.17450 0.81396 0.75144 0.64163 0.83560 0.87364 0.82421 -0.02978 -0.06234 0.24058 1.17435 0.81404 0.75098 0.54033 0.94414 0.89052 0.79319 0.13781 -0.01693 0.21128 0.51138 0.21471 0.50650 0.21834 0.50605 0.21289 0.51078 0.22538 0.51074 0.22536 0.50784 0.23681 0.50754 0.23760 0.50402 0.23244 0.50626 0.20765 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.043712 -0.041328 -0.186186 -0.203985 -0.157776 -0.378753 -0.558847 0.153774 0.597217 0.178896 -0.436158 -0.356277 -0.602367 -0.079066 -0.063443 -0.239716 0.273917 0.275160 0.281061 0.263832 0.263903 0.255353 0.254863 0.263544 0.286094 0.00000 2.97961920e-01 -3.81638457e-01 4.44384260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7573 -0.9700 1.1295 1.6704 -112.4548 -108.8467 -111.9909 -5.2993 -7.4680 -8.0997 -1.3573 2.2508 -0.8934 -5.2993 -7.4680 -8.0997 120.9706 -44.3665 17.5688 52.2716 -16.3900 -50.9353 44.2031 -5.1251 9.9870 -16.4674 -5063.0624 -1546.2363 -616.5003 -159.7456 -202.8078 22.4301 -5.2011 -13.5962 -18.2311 -1131.7839 -967.1302 -374.5782 -45.6599 -5.6743 -6.6396 0 -1548.9491796 9.672E-9 1.746E-5 -1.0091412,1.6733888,-0.6642475,-3.9398892,-5.5522768,-6.0219219 C01 [X(C11H9Cl2N1O2)] 0.2979619 -0.3816385 0.4443843 @ 0.000001284 0.000015990 -0.000000103 -0.000009805 -0.000000338 -0.000003276 0.000004996 0.000023348 0.000022938 0.000002155 0.000002225 0.000012153 0.000056397 -0.000013169 0.000042526 0.000030484 0.000011144 -0.000036764 0.000019620 0.000012298 -0.000017847 -0.000065314 -0.000032579 -0.000015507 -0.000011073 0.000029842 0.000006153 -0.000035661 -0.000012520 -0.000018224 -0.000019263 -0.000009186 0.000002320 0.000006193 -0.000005485 -0.000000263 -0.000004095 0.000005160 -0.000006874 -0.000004365 -0.000035030 0.000004759 0.000035708 0.000010208 0.000003669 -0.000004096 0.000020342 -0.000002569 0.000003246 -0.000002881 -0.000005997 -0.000005789 -0.000005858 -0.000000114 0.000007214 -0.000006825 0.000001929 -0.000001450 0.000005489 -0.000004295 -0.000003317 -0.000003293 -0.000002838 -0.000007408 -0.000010382 0.000003841 0.000003796 -0.000000834 0.000011410 -0.000006309 -0.000001257 0.000002298 0.000006851 0.000003589 0.000000673 249.02919999999983 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146761 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18641.inp" -scrdir="/scratch/" chk=000146761-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 000146761 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000058 0.000018 0.120564 0.034160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.2488970471 194 444 194 66 66 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 25 25 25 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 0 249.02919999999983 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553215 0.000000 6.090677 6.174462 0.000000 6.910882 8.855838 4.683873 0.000000 6.198174 7.492532 2.358504 2.364188 0.000000 5.337680 5.331037 2.516807 3.691299 2.401674 0.000000 5.670565 6.478748 3.678511 2.501873 2.383357 1.554800 0.000000 5.749261 6.235021 1.251295 3.556896 1.411323 1.553388 2.455155 0.000000 4.109755 4.107421 3.109732 4.792092 3.534288 1.526480 2.606091 2.545880 0.000000 6.204378 7.696079 3.557415 1.252331 1.418034 2.467440 1.530907 2.366923 3.633136 0.000000 4.622503 2.787900 3.805381 6.099359 4.754258 2.548845 3.758023 3.566829 1.414987 4.918860 0.000000 2.786657 4.622836 3.750150 4.866160 3.848278 2.556214 3.128506 3.190288 1.419188 3.880221 2.449067 0.000000 7.048130 8.695508 2.928903 2.941715 1.468526 3.819998 3.802626 2.531303 4.850759 2.541716 6.038095 5.005531 0.000000 1.820325 4.079311 4.809001 6.206698 5.207775 3.839416 4.467746 4.469339 2.435636 5.270965 2.802191 1.405140 6.278274 0.000000 4.078691 1.819487 4.854493 7.197497 5.898287 3.837240 4.922284 4.743014 2.435576 6.063506 1.408007 2.803357 7.115491 2.399730 0.000000 2.782351 2.781480 5.317988 7.283603 6.127891 4.383044 5.251483 5.151707 2.856626 6.251069 2.468512 2.468608 7.258097 1.409141 1.407211 0.000000 6.217679 5.192673 2.826455 4.349294 3.089704 1.104869 2.201322 2.144186 2.145879 3.177369 2.588901 3.444759 4.428304 4.580893 3.993303 4.842314 0.000000 6.603808 6.853812 4.392866 2.832807 3.128944 2.226684 1.103238 3.221089 3.350231 2.157646 4.246661 4.066750 4.471792 5.332905 5.470540 5.965333 2.370522 0.000000 4.996848 6.407591 4.412742 2.839925 3.132087 2.229418 1.103105 3.231301 2.667082 2.162270 3.847297 2.773621 4.480376 3.982982 4.779502 4.875466 2.994895 1.771134 0.000000 5.716285 2.910703 3.926564 6.417070 5.024310 2.762593 4.032074 3.773987 2.185005 5.218975 1.093946 3.445911 6.302510 3.895993 2.174092 3.451639 2.339821 4.290691 4.336038 0.000000 2.902258 5.717364 3.835805 4.141087 3.377826 2.781588 2.929180 3.122896 2.194518 3.318073 3.449156 1.094790 4.411687 2.168079 3.897885 3.449887 3.836523 3.974967 2.484693 4.364054 0.000000 6.612903 8.670759 2.978003 3.688913 2.120329 4.233163 4.397241 2.860331 4.968693 3.256563 6.148303 4.896157 1.102787 6.028744 7.066447 7.052934 4.958402 5.223984 4.917527 6.539096 4.262516 0.000000 7.897256 8.980159 2.923190 3.703230 2.118714 4.215663 4.393033 2.831964 5.350828 3.261621 6.383770 5.721458 1.102655 6.986208 7.530513 7.831447 4.585116 4.908098 5.226755 6.482330 5.272745 1.789511 0.000000 7.525266 9.534801 3.985007 2.478189 2.086817 4.467216 4.068375 3.406332 5.550585 2.588125 6.818081 5.603318 1.101454 6.897876 7.899850 7.974067 5.101467 4.634219 4.650553 7.107785 4.868480 1.805966 1.807255 0.000000 2.925027 2.925448 6.302136 8.298536 7.172786 5.475335 6.311623 6.206982 3.948919 7.299466 3.460025 3.459343 8.254951 2.188510 2.187001 1.092294 5.913261 7.014913 5.869235 4.354069 4.350152 7.977732 8.840532 8.968568 0.000000 C11H9Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:13,11,12,16,7,9,15,14,6,10,8,2,1,5,4,3/E:(2,3)(7,8)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,15.1,16.1/rA:25ClClO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s3s5s6;s6;s4s5s7;s9;s9;s5;s1s12;s2s11;s14s15;s6;s7;s7;s11;s12;s13;s13;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6050638 0.2311395 0.1923508 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= 7503 NPrTT= 37489 LenC2= 6564 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.47D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.59767941719 -1548.34668430556 0.250995111625 -1548.82346533936 -0.476781033800 -1548.91042842482 -0.086963085459 -1548.94042367991 -0.029995255084 -1548.94820419662 -0.007780516708 -1548.94896256139 -0.000758364775 -1548.94900901775 -0.000046456358 -1548.94901832146 -0.000009303716 -1548.94918590689 -0.000167585423 -1548.94918468229 0.000001224602 -1548.94918638440 -0.000001702110 -1548.94918635131 0.000000033088 -1548.94918644213 -0.000000090824 -1548.94918644440 -0.000000002272 -1548.94918644484 -0.000000000435 -1548.94918644484 -0.000000000003 -1548.94918644490 -0.000000000057 -1548.94918644 18 1.543421945510e+03 -6.114591618742e+03 1.790971589740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613047. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 3.07D+02 6.45D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 7.84D+01 1.50D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 6.39D-01 1.42D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 8.36D-04 3.03D-03. 66 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 2.13D-07 3.68D-05. 12 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 3.60D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 6.52D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.713 -16.102 151.712 8.076 -0.364 101.363 316.166 -47.093 302.751 39.813 -14.090 189.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1376.300S 2017-07-20T14:57:59.000+02:00 -100.72048 -100.71997 -18.77654 -18.77639 -14.07780 -10.03770 -10.03661 -9.99269 -9.99199 -9.95935 -9.95888 -9.94803 -9.94611 -9.94308 -9.94214 -9.94113 -9.19947 -9.19895 -7.02538 -7.02486 -7.01144 -7.01105 -7.01093 -7.01052 -0.99923 -0.97999 -0.89741 -0.84389 -0.80628 -0.79079 -0.75723 -0.71102 -0.68902 -0.66584 -0.65365 -0.59582 -0.56858 -0.55968 -0.51508 -0.49529 -0.47687 -0.45601 -0.44320 -0.43391 -0.42358 -0.41896 -0.40890 -0.40341 -0.39851 -0.38398 -0.38024 -0.37319 -0.37057 -0.36313 -0.35467 -0.34865 -0.32827 -0.32511 -0.29377 -0.28833 -0.28250 -0.25939 -0.25814 -0.24336 -0.23946 -0.22983 -0.08725 -0.07524 -0.07039 -0.05081 -0.03462 -0.00878 0.05346 0.05681 0.07072 0.08454 0.08840 0.09330 0.11040 0.11804 0.12827 0.13231 0.13825 0.15192 0.15529 0.15876 0.17931 0.18103 0.19126 0.19861 0.20879 0.22667 0.22934 0.24170 0.25919 0.26042 0.26797 0.27057 0.28972 0.29540 0.30877 0.31698 0.32833 0.33173 0.34162 0.34513 0.34797 0.35830 0.36551 0.37720 0.38070 0.39941 0.40480 0.41256 0.41540 0.43016 0.43821 0.45146 0.46894 0.47396 0.48872 0.49426 0.49842 0.52143 0.53476 0.55567 0.57497 0.58869 0.59858 0.61441 0.61996 0.63977 0.67058 0.67700 0.68768 0.69680 0.70777 0.72680 0.76117 0.77284 0.78548 0.79029 0.81236 0.82796 0.84837 0.86295 0.88920 0.89430 0.90803 0.93085 0.94782 0.95968 0.99157 1.01105 1.02500 1.03515 1.05326 1.07087 1.11554 1.12501 1.13667 1.14803 1.23095 1.26407 1.30592 1.38235 1.40015 1.42554 1.64667 1.69056 5.85464 5.86426 5.88259 5.89150 5.89556 5.90203 8.76022 8.83931 22.24236 22.37641 22.45424 22.48848 22.51802 22.53421 22.59427 22.63345 22.65770 22.66929 22.75199 31.45157 41.51638 41.52954 217.65521 217.75026 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.043713 -0.041324 -0.186193 -0.203970 -0.157754 -0.378732 -0.558858 0.153777 0.597220 0.178849 -0.436175 -0.356291 -0.602358 -0.079062 -0.063444 -0.239710 0.273916 0.275163 0.281065 0.263840 0.263907 0.255350 0.254862 0.263544 0.286093 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 Cl Cl O O N C C C C C C C C C C C -0.043713 -0.041324 -0.186193 -0.203970 -0.157754 -0.104816 -0.002630 0.153777 0.597220 0.178849 -0.172335 -0.092385 0.171398 -0.079062 -0.063444 0.046383 0.00000 -2.93796629e-01 -3.92454710e-01 -4.37681310e-01 1.88712710e+02 -1.61021036e+01 1.51712353e+02 8.07586564e+00 -3.63592648e-01 1.01362752e+02 -8.9742 -4.6372 -0.0023 -0.0019 -0.0004 3.2258 6.5833 22.0232 60.7326 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.6429 21.9377 60.7228 68.1876 114.5067 140.0453 153.8363 166.6345 197.3297 219.2197 244.3503 263.9364 276.3255 357.8529 370.0910 404.0921 410.1404 515.9043 517.2087 527.7223 546.6819 577.5647 617.1261 651.9130 675.1560 685.4865 749.9204 778.6021 848.2838 865.3989 881.2178 887.3886 939.1028 971.0120 983.2096 1038.1381 1050.0965 1096.0425 1107.6236 1109.9229 1127.8253 1155.4981 1214.5321 1226.0478 1255.7739 1261.4075 1273.3227 1296.8842 1346.2981 1377.5487 1422.1632 1431.9048 1434.8325 1448.2054 1470.8762 1481.6884 1570.2647 1598.3879 1632.6040 1698.2077 3007.1023 3028.4299 3034.7091 3089.4767 3101.2296 3125.7431 3152.0953 3163.6181 3188.0663 9.5974 5.6691 5.3799 1.0902 7.9106 4.9324 10.3200 10.1277 4.6334 4.1826 5.6277 3.2066 4.0091 8.3619 11.9933 5.5226 9.2961 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