Gaussian 09 GINC-KIMIK2020 CBGUSER 000252782 EM64L-G09RevD.01 15-Feb-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 297.0719999999998 0 1 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14905.inp" -scrdir="/scratch/" chk=000252782.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 000252782 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 35 35 16 16 14 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 11 19 25 7 8 11 9 13 10 12 10 14 15 16 21 17 22 18 23 16 24 18 26 20 27 28 29 1.721 1.7207 1.2007 1.2107 1.4207 1.4237 1.0295 1.4745 1.4307 1.4012 1.4324 1.3867 1.5144 1.3741 1.5029 1.3788 1.4242 1.4147 1.0913 1.4096 1.0895 1.4111 1.0928 1.3827 1.1018 1.3909 1.0919 1.5007 1.0987 1.1054 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 5 5 6 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 2 2 14 4 4 5 19 19 19 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 25 25 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 6 15 15 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 18 26 26 14 17 17 5 20 20 27 28 29 28 29 29 126.4565 115.476 118.0675 108.2201 132.4781 119.3018 108.7721 131.5154 119.7125 109.3869 122.8605 127.7526 109.3046 121.9182 128.7772 127.5692 128.1146 104.3163 119.9796 121.5524 118.4681 116.5033 122.0754 121.4212 119.0748 121.6542 119.271 117.0356 121.6878 121.2765 119.9408 119.7356 120.3236 117.9709 119.1037 122.9255 119.9528 119.7258 120.3214 118.4556 119.2384 122.306 122.2826 124.4674 113.25 112.8149 109.6346 112.8124 106.51 108.1821 106.509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 19 19 25 25 11 11 25 25 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 5 5 6 6 8 8 21 21 7 7 22 22 9 9 23 23 11 11 24 24 13 13 26 26 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 11 11 11 11 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 6 15 6 15 4 20 4 20 9 13 9 13 10 12 10 12 5 15 5 15 10 14 10 14 17 22 17 22 3 9 3 9 16 21 16 21 3 8 3 8 18 23 18 23 16 24 16 24 1 15 1 15 18 26 18 26 2 17 2 17 1 12 1 12 2 14 2 14 27 28 29 27 28 29 -179.959 0.0444 0.0337 -179.9629 -0.0077 179.9934 179.9997 0.0008 0.0001 -179.9997 179.9996 -0.0002 -0.0005 179.9987 179.9999 -0.0009 0.0053 -179.998 -179.9952 0.0015 0.0003 -179.9997 -179.9998 0.0002 179.9999 0.0008 0.0001 -179.999 -179.999 0.0007 0.0018 -179.9985 -0.0001 -180.0 179.999 -0.0009 179.9991 -0.0006 -0.0009 179.9994 -0.0004 179.9994 179.9996 -0.0006 179.9954 -0.007 -0.0012 179.9963 179.9999 0.0004 -0.0002 -179.9997 -0.0002 179.9999 179.9989 -0.001 -179.9998 0.0003 0.0004 -179.9995 -179.9992 0.0003 0.0033 -179.9973 -179.9999 0.0 0.0 179.9999 118.5316 0.0148 -118.4992 -61.4696 -179.9864 61.4996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9147 LenP2D= 29477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.08D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.00757 0.01008 0.01195 0.01378 0.01398 0.01417 0.01459 0.01587 0.01668 0.01688 0.01752 0.01818 0.01953 0.02027 0.02030 0.02081 0.02091 0.02105 0.02137 0.02170 0.02180 0.02212 0.02236 0.07171 0.07500 0.14316 0.15658 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16209 0.18283 0.22532 0.23104 0.23528 0.23649 0.24502 0.24762 0.24953 0.25000 0.25000 0.25000 0.25000 0.25009 0.26251 0.28218 0.30659 0.31387 0.32107 0.33088 0.33357 0.33484 0.33821 0.33824 0.34472 0.34583 0.34656 0.34829 0.35352 0.36152 0.37459 0.39549 0.40584 0.41281 0.41805 0.42311 0.43242 0.43372 0.45500 0.46474 0.47131 0.47643 0.49002 0.51501 0.57624 0.88945 1.01958 RFO step: Lambda=-4.21505034D-06. 1 2 3 0.00127302 0.00000128 0.00000000 0.00000092 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.43551 3.43573 2.38199 2.38559 2.67735 2.65765 1.92631 2.82394 2.69757 2.68531 2.70540 2.66815 2.83796 2.64526 2.83963 2.64577 2.70218 2.66863 2.06546 2.68295 2.06958 2.66901 2.06752 2.65367 2.06242 2.66187 2.06730 2.88694 2.08995 2.07661 2.08995 2.25332 2.01959 2.01027 1.88761 2.32300 2.07258 1.88671 2.33631 2.06016 1.91037 2.15576 2.21706 1.90718 2.15039 2.22562 2.22694 2.22334 1.83291 2.09342 2.11762 2.07215 2.02792 2.11579 2.13948 2.09099 2.15906 2.03314 2.04447 2.10765 2.13107 2.09211 2.07622 2.11485 2.07330 2.06404 2.14585 2.09702 2.09567 2.09050 2.08283 2.07701 2.12334 2.15827 2.14685 1.97806 1.94188 1.89555 1.94185 1.89693 1.88976 1.89692 -3.14127 0.00038 0.00040 -3.14113 -0.00010 -3.14146 3.14141 0.00006 0.00007 -3.14147 -3.14150 0.00014 -0.00007 3.14152 3.14151 -0.00008 0.00014 -3.14151 -3.14143 0.00010 -0.00004 3.14159 3.14151 -0.00005 3.14159 0.00008 0.00005 -3.14146 -3.14159 0.00004 0.00000 -3.14155 0.00001 -3.14158 -3.14158 0.00002 -3.14155 0.00000 0.00000 3.14155 0.00001 3.14159 -3.14154 0.00004 3.14148 -0.00013 -0.00005 3.14152 -3.14157 0.00005 0.00001 -3.14155 -0.00002 -3.14159 3.14150 -0.00007 -3.14159 0.00003 0.00002 -3.14155 -3.14159 -0.00003 0.00002 3.14159 3.14159 -0.00002 -0.00002 3.14155 2.08757 0.00037 -2.08679 -1.05426 -3.14146 1.05457 0.00007 -0.00001 -0.00104 -0.00055 0.00011 -0.00017 0.00011 -0.00005 0.00011 -0.00032 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0.00000 0.00007 -0.00022 -0.00044 -0.00011 -0.00036 -0.00025 -0.00085 -0.00010 0.00021 -0.00011 -0.00158 -0.00029 0.00187 0.00015 -0.00071 0.00056 -0.00014 -0.00072 0.00086 -0.00023 -0.00056 0.00079 0.00004 -0.00046 0.00042 -0.00008 -0.00010 0.00018 -0.00045 0.00043 0.00002 -0.00029 -0.00008 0.00037 -0.00033 -0.00083 0.00116 -0.00059 -0.00023 0.00082 -0.00064 0.00034 0.00030 -0.00047 -0.00044 0.00091 -0.00057 0.00049 0.00008 -0.00029 -0.00079 0.00108 -0.00050 -0.00036 0.00085 0.00115 -0.00063 0.00112 -0.00063 -0.00046 -0.00062 -0.00005 -0.00003 -0.00009 -0.00008 0.00044 -0.00040 0.00049 -0.00036 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00011 -0.00007 0.00013 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00012 0.00006 -0.00014 0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00087 -0.00039 0.00010 -0.00003 0.00044 0.00094 3.43580 3.43574 2.38084 2.38496 2.67778 2.65728 1.92648 2.82405 2.69800 2.68474 2.70567 2.66761 2.83804 2.64551 2.83963 2.64597 2.70262 2.66858 2.06531 2.68340 2.06957 2.66908 2.06729 2.65323 2.06232 2.66151 2.06705 2.88608 2.08985 2.07682 2.08985 2.25174 2.01930 2.01214 1.88776 2.32229 2.07314 1.88657 2.33559 2.06102 1.91014 2.15520 2.21784 1.90722 2.14993 2.22603 2.22686 2.22324 1.83308 2.09297 2.11805 2.07216 2.02763 2.11571 2.13985 2.09066 2.15823 2.03430 2.04388 2.10741 2.13189 2.09147 2.07656 2.11516 2.07282 2.06360 2.14676 2.09645 2.09616 2.09058 2.08254 2.07622 2.12443 2.15777 2.14649 1.97892 1.94303 1.89492 1.94297 1.89631 1.88930 1.89630 -3.14132 0.00035 0.00031 -3.14121 0.00034 3.14132 -3.14129 -0.00030 0.00007 -3.14149 -3.14148 0.00015 -0.00003 3.14155 3.14153 -0.00008 0.00012 -3.14154 -3.14142 0.00010 -0.00008 3.14157 3.14148 -0.00006 -3.14158 0.00009 0.00006 -3.14146 -3.14148 -0.00002 0.00013 3.14158 0.00000 -3.14158 3.14158 0.00000 3.14152 0.00007 -0.00013 -3.14159 0.00001 3.14159 -3.14151 0.00006 3.14147 -0.00013 -0.00005 3.14154 -3.14157 0.00005 0.00001 -3.14156 -0.00002 3.14159 3.14151 -0.00007 -3.14159 0.00003 0.00003 -3.14154 3.14159 -0.00002 0.00000 3.14157 3.14159 -0.00003 -0.00002 3.14155 2.08670 -0.00002 -2.08669 -1.05429 -3.14101 1.05551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001042 0.000133 0.005939 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.605896e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 11 19 25 7 8 11 9 13 10 12 10 14 15 16 21 17 22 18 23 16 24 18 26 20 27 28 29 1.818 1.8181 1.2605 1.2624 1.4168 1.4064 1.0194 1.4944 1.4275 1.421 1.4316 1.4119 1.5018 1.3998 1.5027 1.4001 1.4299 1.4122 1.093 1.4198 1.0952 1.4124 1.0941 1.4043 1.0914 1.4086 1.094 1.5277 1.106 1.0989 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 11 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 5 5 6 8 8 16 7 7 17 9 9 18 11 11 16 1 1 12 13 13 18 2 2 14 4 4 5 19 19 19 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 25 25 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 6 15 15 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 18 26 26 14 17 17 5 20 20 27 28 29 28 29 29 129.1059 115.7142 115.1799 108.1522 133.098 118.7498 108.1005 133.8608 118.0387 109.4561 123.516 127.0279 109.2734 123.2082 127.5184 127.5941 127.388 105.0178 119.9439 121.3308 118.7252 116.1914 121.2256 122.583 119.8047 123.7047 116.4906 117.1395 120.7593 122.1011 119.8692 118.9587 121.1721 118.7911 118.2605 122.9483 120.1503 120.0729 119.7768 119.3372 119.0042 121.6587 123.6598 123.0056 113.3346 111.2614 108.6072 111.2597 108.6863 108.2754 108.6854 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 25 25 11 11 25 25 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 5 5 6 6 8 8 21 21 7 7 22 22 9 9 23 23 11 11 24 24 13 13 26 26 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 11 11 11 11 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 6 15 6 15 4 20 4 20 9 13 9 13 10 12 10 12 5 15 5 15 10 14 10 14 17 22 17 22 3 9 3 9 16 21 16 21 3 8 3 8 18 23 18 23 16 24 16 24 1 15 1 15 18 26 18 26 2 17 2 17 1 12 1 12 2 14 2 14 27 28 29 27 28 -179.9815 0.022 0.0229 -179.9737 -0.006 180.0075 -180.0103 0.0032 0.0041 -179.9928 -179.9949 0.0082 -0.0041 179.996 179.9951 -0.0049 0.0083 -179.9951 -179.9907 0.006 -0.0025 179.9998 179.995 -0.0028 -180.0003 0.0043 0.003 -179.9923 -179.9999 0.0025 0.0 180.0025 0.0005 -179.9992 180.0005 0.0009 180.0025 0.0001 0.0001 -180.0023 0.0004 179.9998 -179.9969 0.0025 179.9935 -0.0077 -0.0031 179.9957 -179.9988 0.0027 0.0008 -179.9976 -0.001 180.0001 179.9946 -0.0042 -179.9997 0.0017 0.0009 -179.9977 180.0001 -0.0014 0.0014 179.9998 180.0 -0.0014 -0.0012 179.9974 119.6087 0.0213 -119.5641 -60.4047 -179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.257166 0.000000 5.689750 5.718108 0.000000 4.849113 9.516193 7.695563 0.000000 5.161921 7.206689 6.007588 2.309512 0.000000 4.503449 5.948380 3.563938 4.306984 2.443651 0.000000 5.948219 4.498555 3.558003 5.318111 3.110162 1.474467 0.000000 3.949483 6.334513 2.439727 5.264188 3.747739 1.430691 2.353738 0.000000 6.327030 3.959766 2.434764 6.591288 4.476543 2.363302 1.432415 2.382757 0.000000 5.285639 5.293873 1.200709 6.632528 4.840862 2.403853 2.394557 1.514353 1.502901 0.000000 4.010519 7.099856 4.825767 2.916971 1.420737 1.401216 2.632089 2.443876 3.743603 3.726212 0.000000 2.692076 7.688336 3.090668 5.227096 4.283501 2.463396 3.671787 1.374077 3.728685 2.594099 2.862830 0.000000 7.086441 4.003573 4.810996 5.517161 3.209275 2.609092 1.386680 3.717224 2.437973 3.704768 3.339844 4.992472 0.000000 7.687882 2.695558 3.110303 7.774822 5.556752 3.678906 2.457935 3.738399 1.378831 2.599146 5.015271 5.055046 2.848923 0.000000 2.681141 8.361932 5.185911 2.782645 2.482841 2.427816 3.864421 2.780291 4.728545 4.280242 1.424211 2.457553 4.734614 6.082111 0.000000 1.721031 8.586272 4.477490 4.104813 3.737531 2.782421 4.230894 2.371591 4.697807 3.829900 2.430181 1.414711 5.370466 6.073514 1.382656 0.000000 8.342845 2.689496 5.187157 6.895126 4.595824 3.840973 2.410284 4.708463 2.781664 4.267699 4.725768 6.060170 1.409569 2.454278 6.098331 6.622105 0.000000 8.583285 1.720738 4.491888 7.874747 5.570604 4.230172 2.777870 4.698970 2.379318 3.829917 5.385881 6.068596 2.424677 1.411097 6.641272 6.896359 1.390852 0.000000 5.484878 8.504729 7.332747 1.210685 1.423694 3.790317 4.531665 4.982203 5.898978 6.192530 2.539532 5.263087 4.506533 6.971775 3.012752 4.394181 5.842456 6.913769 0.000000 6.984161 8.663120 8.420541 2.402944 2.442456 4.865194 5.251384 6.190126 6.680558 7.237781 3.813032 6.643138 4.822996 7.562147 4.491820 5.866888 5.979782 7.225147 1.500656 0.000000 2.852262 8.179065 2.948765 6.225769 5.374803 3.460392 4.511349 2.161410 4.272078 2.893642 3.954108 1.091318 5.878627 5.488727 3.443412 2.191377 6.828395 6.651380 6.331773 7.727218 0.000000 7.172819 4.851826 5.720873 4.842026 2.614243 2.941061 2.166936 4.267593 3.440334 4.561165 3.200718 5.404162 1.089506 3.938239 4.621029 5.505709 2.162331 3.405630 3.730074 3.828850 6.387777 0.000000 8.181811 2.857588 2.977473 8.736965 6.566498 4.524059 3.456794 4.289905 2.162972 2.904213 5.906341 5.494132 3.941714 1.092816 6.853462 6.661390 3.443591 2.187837 7.988452 8.633365 5.729560 5.030971 0.000000 2.830505 9.285855 6.280288 2.045790 2.725990 3.428076 4.799766 3.881902 5.772733 5.381323 2.190638 3.450495 5.501648 7.106504 1.101777 2.159608 6.900861 7.568876 2.689725 4.177366 4.345418 5.202379 7.915749 0.000000 6.046524 6.395950 6.019195 3.203001 1.029532 2.579464 2.710784 4.003279 4.142471 4.819821 2.082483 4.810304 2.409395 5.034780 3.376212 4.511680 3.729145 4.831149 2.113324 2.544326 5.885736 1.639191 6.097227 3.740690 0.000000 9.252482 2.838155 6.273064 7.321553 5.091502 4.760336 3.399380 5.738697 3.873420 5.358489 5.473117 7.071044 2.169169 3.439264 6.884437 7.534347 1.091853 2.158692 6.188586 6.058874 7.878167 2.483669 4.339462 7.593167 4.121113 0.000000 7.496084 8.332629 8.508089 3.132011 2.768541 5.027799 5.226442 6.388744 6.641210 7.319948 4.135546 6.956874 4.646282 7.418451 4.957240 6.294035 5.693047 6.974212 2.176653 1.098721 8.039803 3.624827 8.496317 4.756616 2.616681 5.678149 0.000000 7.391497 9.757502 9.390104 2.557640 3.382869 5.826305 6.319130 7.090642 7.742341 8.222542 4.660565 7.403248 5.928156 8.656040 5.098749 6.478466 7.077938 8.330136 2.142151 1.105443 8.467525 4.931638 9.722677 4.565260 3.625920 7.120699 1.766215 0.000000 7.495654 8.334168 8.508814 3.131825 2.768726 5.028384 5.227451 6.389222 6.642237 7.320697 4.135748 6.957047 4.647597 7.419683 4.957023 6.293898 5.694535 6.975636 2.176627 1.098726 8.039966 3.626211 8.497533 4.756062 2.617036 5.679761 1.779822 1.766208 0.000000 0.4169302 0.1692832 0.1204902 -10.03311 -10.00739 -9.98360 -9.98304 -9.97469 -9.95001 -9.94588 -9.94486 -9.94224 -9.94090 -9.93692 -9.93180 -9.92986 -9.92539 -9.92177 -9.20474 -9.19521 -7.03007 -7.02055 -7.01665 -7.01595 -7.00721 -7.00634 -1.00784 -1.00572 -0.88903 -0.85530 -0.84214 -0.82173 -0.78304 -0.74234 -0.72143 -0.72094 -0.68994 -0.66259 -0.64138 -0.59536 -0.58045 -0.56837 -0.55757 -0.51930 -0.49212 -0.48453 -0.46893 -0.46012 -0.45145 -0.43702 -0.43232 -0.42591 -0.42281 -0.41682 -0.41422 -0.39574 -0.38509 -0.38117 -0.37481 -0.37376 -0.36936 -0.35792 -0.35605 -0.35003 -0.33933 -0.33677 -0.31411 -0.28933 -0.28822 -0.27949 -0.26791 -0.25617 -0.23499 -0.23296 -0.22547 -0.20868 -0.13084 -0.08837 -0.06161 -0.03813 -0.02218 -0.00385 0.00533 0.01211 0.02851 0.08091 0.09065 0.09301 0.10420 0.11330 0.11678 0.12258 0.12839 0.13511 0.14237 0.14471 0.15443 0.16790 0.17772 0.18860 0.19035 0.20597 0.21082 0.22322 0.23156 0.23546 0.23718 0.24043 0.25584 0.25627 0.26738 0.26857 0.27159 0.28026 0.28161 0.29125 0.30357 0.30429 0.30710 0.31941 0.33073 0.33403 0.34352 0.34781 0.35090 0.35783 0.36113 0.36354 0.36491 0.37221 0.38691 0.39553 0.40535 0.40573 0.41367 0.42573 0.42616 0.43256 0.45628 0.45727 0.46620 0.46670 0.50013 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1.817991 8.753724 4.503125 4.225962 3.756155 2.812377 4.278502 2.387196 4.721141 3.827784 2.452898 1.412180 5.471066 6.113839 1.404263 0.000000 8.534657 2.788043 5.228612 7.068566 4.731162 3.908356 2.449889 4.750121 2.790748 4.280237 4.834591 6.133706 1.419753 2.463201 6.206022 6.716992 0.000000 8.753539 1.818110 4.512339 8.049001 5.697788 4.294631 2.829047 4.733705 2.399813 3.841210 5.487138 6.125106 2.451284 1.412381 6.735810 6.971697 1.408599 0.000000 5.607955 8.699806 7.393814 1.262398 1.406369 3.804451 4.551945 4.997405 5.914503 6.194935 2.549273 5.306186 4.584486 7.028861 3.050180 4.452209 5.941016 7.010567 0.000000 7.135196 8.821068 8.472611 2.455317 2.452304 4.872241 5.245612 6.201621 6.673864 7.228660 3.834140 6.695127 4.856019 7.594009 4.550388 5.943280 6.039057 7.290826 1.527701 0.000000 2.953876 8.280595 2.936565 6.352873 5.394655 3.478911 4.537848 2.177248 4.274418 2.882947 3.977911 1.092992 5.938261 5.486086 3.471312 2.202566 6.872925 6.672266 6.382571 7.784740 0.000000 7.444989 4.932497 5.815630 5.059115 2.811166 3.059632 2.215637 4.364844 3.461131 4.608598 3.375229 5.550231 1.095172 3.956185 4.803007 5.682381 2.145276 3.416771 3.870540 3.896813 6.513829 0.000000 8.268457 2.958699 2.939724 8.856306 6.627186 4.536901 3.478360 4.274466 2.173493 2.885775 5.944196 5.482374 3.957084 1.094083 6.876979 6.659905 3.462497 2.198679 8.029545 8.657824 5.679251 5.050263 0.000000 2.907615 9.470945 6.318195 2.136291 2.707123 3.438194 4.830560 3.886234 5.787384 5.374090 2.178774 3.461506 5.596513 7.152693 1.091388 2.179371 7.001183 7.655503 2.728484 4.247797 4.373849 5.376714 7.929749 0.000000 6.135910 6.644757 6.088530 3.216226 1.019361 2.587368 2.753763 4.005578 4.182877 4.829922 2.073560 4.828571 2.536283 5.131821 3.369340 4.525289 3.882721 4.978919 2.058362 2.491906 5.902585 1.845428 6.181788 3.712785 0.000000 9.460718 2.904946 6.314427 7.514773 5.253068 4.836763 3.441579 5.787088 3.884614 5.373456 5.598383 7.154565 2.183815 3.447202 7.010773 7.645320 1.093967 2.170592 6.314284 6.145579 7.931504 2.456673 4.359994 7.716669 4.302076 0.000000 7.616911 8.446449 8.510114 3.179127 2.755805 4.989683 5.171595 6.353055 6.585192 7.261753 4.121060 6.965239 4.628160 7.402276 4.982049 6.331673 5.707372 6.994615 2.186861 1.105955 8.050375 3.632497 8.475426 4.798595 2.543845 5.726319 0.000000 7.536420 9.907696 9.439417 2.566048 3.372400 5.828378 6.308688 7.099896 7.731075 8.210254 4.670991 7.453609 5.954854 8.682177 5.150803 6.553961 7.129681 8.389100 2.147736 1.098895 8.528061 4.990530 9.740758 4.634418 3.561729 7.199210 1.791496 0.000000 7.616436 8.447411 8.510315 3.178877 2.755911 4.989929 5.172174 6.353155 6.585691 7.262003 4.121084 6.965119 4.629117 7.402926 4.981777 6.331396 5.708420 6.995490 2.186841 1.105956 8.050224 3.633755 8.476014 4.798157 2.544085 5.727558 1.792594 1.791487 0.000000 0.4080001 0.1622142 0.1161540 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9097 LenP2D= 29225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.78896159806 -1700.74794152354 0.041020074522 -1701.02159667693 -0.273655153392 -1701.03579062743 -0.014193950506 -1701.14595332645 -0.110162699018 -1701.15074571900 -0.004792392544 -1701.15195390864 -0.001208189649 -1701.15208972675 -0.000135818101 -1701.15211060900 -0.000020882254 -1701.15211234731 -0.000001738314 -1701.15214533923 -0.000032991920 -1701.15214537983 -0.000000040592 -1701.15214527027 0.000000109559 -1701.15214576808 -0.000000497816 -1701.15214578416 -0.000000016073 -1701.15214578494 -0.000000000786 -1701.15214578500 -0.000000000053 -1701.15214578501 -0.000000000020 -1701.15214578501 0.000000000010 -1701.15214579 19 1.695989163145e+03 -7.282984094236e+03 2.247463813086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02304648e-01 2.19851554e+00 -8.27818971e-04 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037527071 -0.027282919 -0.000011596 0.045959400 0.010800995 0.000017190 0.036580104 -0.079898072 0.000020043 -0.067685437 -0.028564370 0.000024021 0.001202777 0.001334070 0.000000972 0.006861035 -0.011065582 0.000002294 -0.004790059 -0.014013561 -0.000001240 0.013803206 0.013302078 0.000003459 -0.012612720 0.002798361 -0.000005495 -0.038913245 0.074729098 -0.000020453 -0.006879612 0.010810100 -0.000006768 -0.009465069 -0.009964546 -0.000002586 0.001383558 0.008751983 -0.000001341 0.008319832 -0.001361704 0.000003446 -0.011961652 0.014731033 -0.000005888 0.029782331 0.004440753 0.000011441 -0.006810887 0.012379059 -0.000004338 -0.021263271 -0.012637282 -0.000007113 0.068904547 0.017599833 -0.000025037 -0.007906478 0.019166603 -0.000000376 0.000859559 -0.001443089 0.000000676 0.003947569 0.005674440 0.000004707 0.000445734 -0.000961419 -0.000000079 0.008106922 -0.002566944 0.000003062 -0.011712045 -0.002588729 0.000002911 0.001820654 0.001050412 0.000000749 0.004178719 -0.000776214 0.003419041 0.001198015 -0.003666938 -0.000000137 0.004173583 -0.000777449 -0.003421566 0.079898072 0.019751564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1701.17306046202 -1701.17356644224 -0.000505980222 -1701.17346785781 0.000098584433 -1701.17357953285 -0.000111675043 -1701.17358427888 -0.000004746026 -1701.17361275679 -0.000028477913 -1701.17361215875 0.000000598037 -1701.17361305131 -0.000000892560 -1701.17361311920 -0.000000067884 -1701.17361318759 -0.000000068389 -1701.17361319161 -0.000000004023 -1701.17361319181 -0.000000000201 -1701.17361319181 -0.000000000001 -1701.17361319184 -0.000000000033 -1701.17361319 14 1.694886117548e+03 -7.229944491985e+03 2.221475393572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723246 -100.714114 -18.782842 -18.766937 -14.072741 -10.036953 -10.012701 -9.994941 -9.994378 -9.987939 -9.962596 -9.956289 -9.954762 -9.954115 -9.950759 -9.946911 -9.943605 -9.941151 -9.937023 -9.927488 -9.202215 -9.193097 -7.028085 -7.018983 -7.014243 -7.013769 -7.005184 -7.004576 -0.981192 -0.973807 -0.896645 -0.847870 -0.829502 -0.808106 -0.776783 -0.746107 -0.724645 -0.722020 -0.690516 -0.670050 -0.644757 -0.603932 -0.586697 -0.572057 -0.561790 -0.523986 -0.494468 -0.487670 -0.468371 -0.460481 -0.450167 -0.435003 -0.434638 -0.427502 -0.421157 -0.414062 -0.412370 -0.393555 -0.386345 -0.380584 -0.371237 -0.369664 -0.366581 -0.361420 -0.355137 -0.349776 -0.343243 -0.329303 -0.309263 -0.288505 -0.288356 -0.279146 -0.269602 -0.261619 -0.238481 -0.232548 -0.228375 -0.217896 -0.142809 -0.097134 -0.072239 -0.047131 -0.035686 -0.032635 -0.026243 -0.005585 0.010199 0.075908 0.078334 0.083224 0.095491 0.100710 0.110129 0.114007 0.125731 0.130721 0.135674 0.142502 0.148245 0.157552 0.170095 0.179716 0.183816 0.197278 0.202219 0.219227 0.221100 0.228005 0.234737 0.235802 0.244258 0.252567 0.259872 0.266059 0.266822 0.269686 0.273606 0.289146 0.290420 0.294400 0.300908 0.317429 0.319892 0.332233 0.332292 0.338190 0.342228 0.350315 0.352737 0.359044 0.360191 0.362661 0.369822 0.384789 0.394417 0.400683 0.401029 0.414899 0.418587 0.420717 0.446457 0.452274 0.459586 0.464315 0.480686 0.496257 0.500670 0.506737 0.519933 0.528520 0.537578 0.547691 0.559333 0.572239 0.580947 0.593229 0.607662 0.621846 0.628921 0.655545 0.667008 0.673990 0.683166 0.683806 0.692681 0.734717 0.743846 0.747707 0.758830 0.770575 0.777312 0.788656 0.805118 0.817389 0.837950 0.840771 0.891195 0.915474 0.926164 0.937619 0.943508 0.952637 0.974032 0.989691 1.009062 1.028983 1.042338 1.053530 1.058754 1.087549 1.109271 1.115731 1.152831 1.164422 1.174570 1.197524 1.219515 1.239481 1.279264 1.309404 1.344909 1.368079 1.423002 1.433394 1.664191 1.689064 5.855991 5.865127 5.888660 5.890755 5.899615 5.904467 8.799362 8.842742 22.208547 22.382766 22.406121 22.479335 22.536062 22.553281 22.588386 22.592453 22.626918 22.655402 22.678877 22.689562 22.723273 22.761738 22.783018 31.474558 41.517808 41.531232 217.702781 217.752068 137.016860 137.016843 29.116747 29.117170 22.044382 15.958759 15.954065 15.955726 15.956291 15.955811 15.953050 15.954597 15.951932 15.954711 15.953126 15.951151 15.950869 15.953260 15.953052 15.954790 21.398183 21.398181 20.479006 20.478960 20.497628 20.497813 20.497535 20.497891 2.462603 2.649043 2.077239 1.659185 1.894410 2.243638 2.323554 1.838974 1.835303 1.816929 1.626377 2.046508 1.570981 1.792875 1.702227 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-0.16779 0.21642 0.13883 -0.12017 -0.18007 0.02793 -0.13247 0.00603 0.00029 0.00223 0.00235 0.00577 -0.00044 -0.00179 -0.01783 -0.02076 -0.03812 -0.10136 0.00849 -0.01389 -0.00004 0.02739 -0.12651 0.01246 -0.00307 0.00741 0.00411 -0.00664 -0.00790 0.00768 -0.01143 0.00025 -0.00911 -0.00120 -0.00363 -0.00409 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.09152 0.92638 1.78970 1.79536 1.80233 0.22824 0.22775 0.22782 0.75817 0.83080 0.91275 0.70877 0.80737 0.97366 0.74384 1.22401 0.97478 1.00998 1.09119 0.92579 1.78238 1.80259 1.80242 0.22883 0.22717 0.22781 0.66482 0.92299 0.91400 0.57074 0.94610 0.97422 1.13256 0.85910 0.98124 0.86467 1.29791 1.11131 0.94625 0.36899 0.23969 0.34067 1.13253 0.85918 0.97504 0.86297 1.08184 1.28716 1.00746 0.25345 0.39854 0.38104 1.15914 0.83110 0.82280 0.75027 0.98951 0.96945 1.16354 0.14508 0.13337 0.48584 1.17425 0.81373 0.74229 0.49805 0.89861 0.91621 0.81363 -0.11221 -0.03820 0.23503 1.17434 0.81375 0.75173 0.45226 0.90155 0.92896 0.77303 -0.18556 -0.17902 0.20957 1.17432 0.81372 0.75032 0.47580 0.91115 0.91833 0.79039 -0.02456 -0.29426 0.23597 1.17432 0.81372 0.75044 0.47872 0.92601 0.90262 0.78831 -0.12901 -0.13001 0.23491 1.17459 0.81362 0.78921 0.34720 0.91837 0.88091 0.68225 0.38916 0.14875 0.17610 1.17436 0.81391 0.76152 0.33326 0.94749 0.82001 0.80852 -0.18042 -0.05365 0.19407 1.17433 0.81395 0.75022 0.58358 0.89966 0.97015 0.75709 0.11593 0.20213 0.19882 1.17435 0.81403 0.74828 0.55430 0.91598 0.92608 0.78085 0.08346 0.06931 0.26090 1.17436 0.81393 0.75206 0.59215 0.94351 0.93193 0.74428 0.12519 0.13019 0.19527 1.17433 0.81397 0.75101 0.56087 0.96562 0.89904 0.76468 0.18977 -0.06118 0.21433 1.17449 0.81389 0.74521 0.69431 0.82966 0.88787 0.81747 -0.03145 -0.06711 0.25568 1.17440 0.81404 0.75424 0.53613 0.90744 0.94290 0.75713 0.00277 0.12723 0.22031 1.17449 0.81397 0.74834 0.65632 0.76558 0.94474 0.82625 -0.05033 -0.02457 0.25277 1.17459 0.81416 0.79547 0.24349 0.83059 0.90925 0.72459 0.06858 0.05067 0.16078 1.17418 0.81430 0.72453 0.73004 0.95453 0.86063 0.92721 0.27249 0.14663 0.19816 0.50690 0.18790 0.52215 0.26657 0.50658 0.18707 0.49775 0.16785 0.50026 0.18613 0.51064 0.22977 0.50434 0.25486 0.50422 0.21921 0.50433 0.25483 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.033139 -0.033671 -0.142387 -0.239213 -0.450090 0.058611 0.359385 0.248837 0.189955 -0.320171 0.380939 -0.465870 -0.327532 -0.402863 -0.272431 -0.120007 -0.236583 -0.107543 0.227815 -0.802679 0.305195 0.211278 0.306348 0.334399 0.313609 0.259592 0.240806 0.276572 0.240839 0.00000 4.80338820e-01 2.26823233e+00 -4.03398227e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2209 5.7653 -0.0010 5.8931 -154.4015 -120.4518 -130.6839 1.3488 -0.0017 -0.0034 -19.2224 14.7273 4.4952 1.3488 -0.0017 -0.0034 30.8138 117.6016 -0.0016 -34.6011 0.1909 0.0034 -11.6034 5.6534 -0.0126 0.0115 -7903.4389 -3243.5787 -143.6835 -363.8940 -1.2045 -376.0046 -0.1200 -1.1243 -0.1203 -1802.1390 -1262.3400 -590.4757 -0.0512 -0.3301 -142.1306 0 -1701.1736132 6.374E-9 2.279E-4 -14.2914185,10.9493618,3.3420568,1.0027858,-0.0012357,-0.002556 C01 [X(C15H9Cl2N1O2)] 0.4803388 2.2682323 -0.0004034 @ -0.000053499 -0.000049294 0.000000169 -0.000019417 0.000029273 -0.000000089 -0.000437253 0.000945660 -0.000001730 0.000518063 0.000184073 0.000010370 -0.000036085 0.000398853 0.000007045 -0.000347604 0.000150566 -0.000000157 0.000244945 0.000370939 -0.000000345 0.000172916 -0.000213202 -0.000001615 -0.000077542 -0.000216343 -0.000002072 0.000449466 -0.000848387 0.000005019 0.000232762 -0.000147253 0.000000090 -0.000213077 -0.000186786 -0.000000342 -0.000257017 -0.000116069 -0.000000025 0.000344961 -0.000049872 0.000000071 -0.000298028 -0.000236646 0.000001265 0.000257919 0.000385374 0.000000025 0.000399731 0.000120400 0.000000235 -0.000392178 0.000030226 0.000000047 -0.000411651 -0.000150560 -0.000028368 0.000081332 -0.000465912 0.000008657 0.000031782 0.000042471 -0.000000014 -0.000154938 -0.000063591 -0.000000029 -0.000094800 -0.000001162 -0.000000028 0.000017213 0.000001106 -0.000000655 0.000173994 -0.000070338 0.000002297 -0.000009554 -0.000069606 -0.000000054 -0.000031018 0.000101269 -0.000050514 -0.000059784 0.000026491 0.000000440 -0.000031640 0.000098320 0.000050305 297.0719999999998 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000252782 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8751.inp" -scrdir="/scratch/" chk=000252782-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252782 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 35 35 16 16 14 12 12 12 12 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 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 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 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| 0.000975 0.000224 0.016282 0.004452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.747518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.4093174123 234 540 234 78 78 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 29 29 29 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 0 297.0719999999998 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.516918 0.000000 5.797378 5.808504 0.000000 5.000429 9.787456 7.838762 0.000000 5.251908 7.434560 6.067624 2.353634 0.000000 4.630190 6.109936 3.611039 4.406178 2.456915 0.000000 6.093767 4.646987 3.612073 5.425282 3.152182 1.494363 0.000000 4.069544 6.462946 2.480705 5.364259 3.750938 1.427489 2.366433 0.000000 6.449938 4.082660 2.479332 6.693373 4.508149 2.368975 1.431633 2.383877 0.000000 5.384892 5.399569 1.260493 6.720941 4.844154 2.391905 2.393272 1.501786 1.502668 0.000000 4.115397 7.299334 4.882360 3.000114 1.416795 1.421007 2.674722 2.451187 3.771028 3.728790 0.000000 2.787883 7.833351 3.116002 5.342699 4.301758 2.490763 3.714877 1.399809 3.751605 2.597449 2.884983 0.000000 7.283410 4.118171 4.868444 5.675688 3.327615 2.674063 1.411922 3.761580 2.437919 3.716903 3.443651 5.074051 0.000000 7.822511 2.795816 3.122624 7.914104 5.636744 3.715864 2.491054 3.753767 1.400079 2.603996 5.079195 5.085346 2.863111 0.000000 2.773912 8.553586 5.233540 2.881652 2.481708 2.452979 3.910485 2.794849 4.756532 4.283930 1.429930 2.474536 4.840404 6.139037 0.000000 1.817991 8.753725 4.503126 4.225962 3.756154 2.812377 4.278503 2.387196 4.721142 3.827784 2.452898 1.412181 5.471066 6.113840 1.404263 0.000000 8.534657 2.788043 5.228612 7.068566 4.731161 3.908356 2.449889 4.750121 2.790748 4.280238 4.834591 6.133706 1.419754 2.463201 6.206022 6.716992 0.000000 8.753540 1.818110 4.512339 8.049001 5.697788 4.294631 2.829047 4.733705 2.399812 3.841210 5.487139 6.125106 2.451285 1.412381 6.735810 6.971698 1.408600 0.000000 5.607956 8.699806 7.393814 1.262398 1.406370 3.804452 4.551946 4.997405 5.914504 6.194936 2.549274 5.306187 4.584486 7.028861 3.050180 4.452209 5.941017 7.010568 0.000000 7.135196 8.821068 8.472612 2.455317 2.452304 4.872242 5.245613 6.201620 6.673864 7.228660 3.834140 6.695127 4.856019 7.594009 4.550388 5.943280 6.039057 7.290827 1.527701 0.000000 2.953876 8.280595 2.936566 6.352874 5.394655 3.478911 4.537849 2.177249 4.274419 2.882947 3.977911 1.092992 5.938261 5.486086 3.471312 2.202567 6.872925 6.672266 6.382572 7.784740 0.000000 7.444990 4.932497 5.815630 5.059115 2.811166 3.059632 2.215638 4.364844 3.461131 4.608598 3.375230 5.550231 1.095172 3.956186 4.803008 5.682382 2.145276 3.416772 3.870540 3.896813 6.513830 0.000000 8.268456 2.958699 2.939723 8.856306 6.627185 4.536900 3.478359 4.274466 2.173492 2.885775 5.944195 5.482373 3.957084 1.094082 6.876979 6.659905 3.462497 2.198678 8.029545 8.657824 5.679251 5.050263 0.000000 2.907616 9.470946 6.318196 2.136290 2.707122 3.438194 4.830560 3.886233 5.787385 5.374091 2.178774 3.461506 5.596513 7.152693 1.091388 2.179372 7.001183 7.655503 2.728484 4.247796 4.373849 5.376714 7.929749 0.000000 6.135910 6.644756 6.088530 3.216226 1.019361 2.587368 2.753763 4.005577 4.182877 4.829922 2.073560 4.828571 2.536283 5.131821 3.369340 4.525289 3.882721 4.978919 2.058362 2.491906 5.902586 1.845428 6.181787 3.712785 0.000000 9.460719 2.904946 6.314427 7.514773 5.253069 4.836764 3.441579 5.787089 3.884614 5.373457 5.598383 7.154565 2.183816 3.447203 7.010774 7.645321 1.093967 2.170593 6.314284 6.145580 7.931505 2.456673 4.359994 7.716670 4.302077 0.000000 7.616912 8.446449 8.510115 3.179127 2.755806 4.989684 5.171596 6.353055 6.585193 7.261753 4.121062 6.965239 4.628160 7.402277 4.982050 6.331674 5.707373 6.994616 2.186861 1.105955 8.050376 3.632498 8.475426 4.798595 2.543846 5.726319 0.000000 7.536421 9.907696 9.439418 2.566048 3.372401 5.828379 6.308689 7.099896 7.731076 8.210254 4.670992 7.453609 5.954854 8.682178 5.150803 6.553962 7.129681 8.389101 2.147736 1.098896 8.528062 4.990530 9.740758 4.634418 3.561730 7.199211 1.791496 0.000000 7.616436 8.447410 8.510315 3.178877 2.755911 4.989929 5.172174 6.353154 6.585690 7.262003 4.121084 6.965119 4.629117 7.402926 4.981777 6.331396 5.708420 6.995491 2.186842 1.105957 8.050224 3.633754 8.476013 4.798157 2.544086 5.727558 1.792594 1.791488 0.000000 C15H9Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:20,17,13,14,12,15,19,18,16,7,9,8,11,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s5s6;s8;s7;s9;s11;s1s12s15;s13;s2s14s17;s4s5;s19;s12;s13;s14;s15;s5;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080001 0.1622142 0.1161540 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= 10731 NPrTT= 54401 LenC2= 9097 LenP2D= 29225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.82562134095 -1700.64898708912 0.176634251829 -1701.00258353553 -0.353596446406 -1701.05020884794 -0.047625312409 -1701.15975479666 -0.109545948719 -1701.17010418435 -0.010349387689 -1701.17319446098 -0.003090276634 -1701.17349208707 -0.000297626092 -1701.17356646394 -0.000074376861 -1701.17356963506 -0.000003171127 -1701.17359217532 -0.000022540260 -1701.17359138394 0.000000791382 -1701.17359235087 -0.000000966925 -1701.17359267750 -0.000000326633 -1701.17359270664 -0.000000029137 -1701.17359271093 -0.000000004297 -1701.17359271125 -0.000000000317 -1701.17359271131 -0.000000000056 -1701.17359271131 -0.000000000004 -1701.17359271 19 1.694886195539e+03 -7.229944749239e+03 2.221475643577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498940. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 1.09D+03 1.94D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 2.36D+02 2.35D+00. 87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 1.12D+00 1.59D-01. 87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 2.21D-03 4.91D-03. 80 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 4.48D-07 5.15D-05. 23 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 6.50D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 8.24D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 453 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.089 -10.324 236.653 -0.004 -0.003 75.322 685.141 -11.883 508.717 -0.018 -0.017 114.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13226.600S 2018-02-15T20:49:50.000+01:00 -100.72321 -100.71414 -18.78284 -18.76692 -14.07275 -10.03695 -10.01270 -9.99494 -9.99438 -9.98794 -9.96259 -9.95628 -9.95476 -9.95411 -9.95075 -9.94691 -9.94360 -9.94115 -9.93702 -9.92749 -9.20219 -9.19312 -7.02806 -7.01901 -7.01421 -7.01374 -7.00521 -7.00460 -0.98119 -0.97380 -0.89665 -0.84787 -0.82950 -0.80810 -0.77678 -0.74611 -0.72464 -0.72202 -0.69052 -0.67005 -0.64476 -0.60393 -0.58669 -0.57206 -0.56179 -0.52399 -0.49447 -0.48767 -0.46837 -0.46048 -0.45016 -0.43500 -0.43464 -0.42750 -0.42115 -0.41406 -0.41237 -0.39355 -0.38634 -0.38058 -0.37123 -0.36966 -0.36658 -0.36142 -0.35514 -0.34978 -0.34324 -0.32930 -0.30926 -0.28851 -0.28835 -0.27914 -0.26960 -0.26161 -0.23848 -0.23254 -0.22837 -0.21790 -0.14281 -0.09713 -0.07224 -0.04713 -0.03568 -0.03263 -0.02625 -0.00559 0.01020 0.07591 0.07834 0.08323 0.09548 0.10071 0.11013 0.11401 0.12573 0.13072 0.13568 0.14247 0.14826 0.15755 0.17013 0.17971 0.18385 0.19732 0.20223 0.21922 0.22112 0.22800 0.23477 0.23582 0.24429 0.25266 0.25987 0.26605 0.26684 0.26968 0.27359 0.28915 0.29042 0.29438 0.30088 0.31751 0.31989 0.33222 0.33230 0.33816 0.34227 0.35029 0.35275 0.35901 0.36015 0.36267 0.36980 0.38476 0.39443 0.40067 0.40103 0.41489 0.41858 0.42070 0.44644 0.45230 0.45958 0.46430 0.48070 0.49624 0.50073 0.50672 0.51994 0.52852 0.53756 0.54768 0.55929 0.57223 0.58095 0.59322 0.60766 0.62183 0.62893 0.65553 0.66698 0.67403 0.68314 0.68381 0.69269 0.73468 0.74384 0.74769 0.75885 0.77057 0.77727 0.78871 0.80511 0.81737 0.83795 0.84077 0.89120 0.91547 0.92619 0.93764 0.94355 0.95266 0.97403 0.98970 1.00908 1.02899 1.04232 1.05355 1.05876 1.08759 1.10922 1.11573 1.15290 1.16432 1.17452 1.19748 1.21953 1.23947 1.27929 1.30942 1.34493 1.36810 1.42300 1.43337 1.66419 1.68910 5.85602 5.86516 5.88865 5.89080 5.89964 5.90448 8.79939 8.84273 22.20855 22.38276 22.40613 22.47934 22.53607 22.55328 22.58838 22.59246 22.62692 22.65541 22.67888 22.68956 22.72328 22.76175 22.78302 31.47455 41.51783 41.53124 217.70280 217.75206 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.033209 -0.033558 -0.142432 -0.239262 -0.450062 0.058848 0.359434 0.248727 0.189732 -0.319956 0.380934 -0.465926 -0.327580 -0.402742 -0.272357 -0.120033 -0.236569 -0.107673 0.227807 -0.802648 0.305209 0.211278 0.306321 0.334305 0.313618 0.259574 0.240808 0.276572 0.240841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.033209 -0.033558 -0.142432 -0.239262 -0.136444 0.058848 0.359434 0.248727 0.189732 -0.319956 0.380934 -0.160717 -0.116303 -0.096421 0.061948 -0.120033 0.023006 -0.107673 0.227807 -0.044428 0.00000 -8.86556309e-01 2.14265738e+00 5.22194359e-04 3.44089389e+02 -1.03238180e+01 2.36652996e+02 -3.78644321e-03 -3.35123938e-03 7.53218055e+01 -63.6286 -5.3503 -1.7203 0.0008 0.0012 0.0019 3.3568 25.3289 47.4135 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