Gaussian 09 GINC-KIMIK2021 CBGUSER 000260773 EM64L-G09RevD.01 19-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 342.53969999999975 0 1 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21495.inp" -scrdir="/scratch/" chk=000260773.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 000260773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 35 16 16 12 12 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 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 21 9 12 22 8 17 17 7 8 10 9 11 12 13 14 23 15 24 13 25 15 26 27 17 18 19 20 28 21 29 22 30 22 31 1.7221 1.7078 1.7224 1.3918 1.4107 1.2002 1.4222 1.4344 1.427 1.4348 1.4283 1.3792 1.3736 1.3732 1.0916 1.3747 1.0912 1.42 1.0928 1.4238 1.0897 1.0904 1.4782 1.4066 1.4043 1.395 1.0949 1.3962 1.0952 1.3987 1.0909 1.3977 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 7 7 8 6 6 9 4 4 6 1 1 7 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 17 17 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 3 3 20 4 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 21 21 21 22 22 22 17 8 10 10 9 11 11 6 12 12 7 13 13 14 23 23 15 24 24 8 13 13 12 25 25 15 26 26 14 27 27 18 19 19 5 16 16 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 119.7982 118.1313 119.9021 121.9665 118.1409 118.616 123.2427 116.6802 121.234 121.8951 118.7868 118.3666 122.8465 120.1147 118.1547 121.7306 120.4028 119.4646 120.1327 119.9463 119.8077 120.246 118.7385 121.9183 119.3432 120.2219 120.8752 118.9029 120.7424 120.5522 118.7053 117.7857 121.6374 120.5739 121.3955 108.3922 130.1843 119.8775 119.7168 120.4055 119.8628 119.7301 120.4071 118.6929 120.6602 120.6468 118.7259 120.6167 120.6573 118.8392 118.8945 122.2664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 17 17 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 1 1 7 7 6 6 23 23 7 7 24 24 2 2 8 8 10 10 26 26 18 18 19 19 17 17 19 19 17 17 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 31 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 12 5 16 9 11 9 11 4 12 4 12 14 23 14 23 1 13 1 13 15 24 15 24 2 13 2 13 12 25 12 25 15 26 15 26 14 27 14 27 9 25 9 25 11 27 11 27 4 5 4 5 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 3 21 3 21 3 20 3 20 -125.7491 59.1781 8.7058 -173.0334 -0.361 179.8537 179.7503 -0.0351 -174.8817 0.1559 5.0046 -179.9578 -0.0705 179.89 -179.9549 0.0056 -179.7736 0.2003 0.0011 179.975 0.0837 -179.9443 -179.69 0.282 -4.8806 175.0428 -179.6944 0.229 -179.8461 0.1983 0.1798 -179.7758 0.1276 -179.857 -179.8314 0.184 -0.0284 179.9398 179.9998 -0.032 179.5289 -0.5143 -0.3946 179.5622 -0.0793 179.9519 179.9057 -0.0631 -167.8902 10.1666 12.7388 -169.2045 -179.6809 0.1572 -0.3029 179.5353 179.6134 -0.3276 0.2597 -179.6813 0.1444 -179.9772 -179.6926 0.1858 -0.06 -179.9528 179.8806 -0.0122 -179.9902 0.0558 0.1314 -179.8226 179.9476 -0.0983 -0.1596 179.7944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66189 LenC2= 10744 LenP2D= 33423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00961 0.01687 0.01720 0.01727 0.01733 0.01791 0.01909 0.01937 0.01968 0.01989 0.02017 0.02033 0.02071 0.02085 0.02089 0.02102 0.02111 0.02118 0.02121 0.02126 0.02134 0.02159 0.02180 0.02186 0.02262 0.02841 0.05932 0.15585 0.15911 0.15988 0.16000 0.16000 0.16000 0.16002 0.16013 0.16037 0.17699 0.21982 0.22015 0.22576 0.23057 0.23789 0.24213 0.24530 0.24778 0.24932 0.24999 0.25001 0.25010 0.25150 0.25595 0.26970 0.28313 0.29326 0.33342 0.34248 0.34261 0.34309 0.34555 0.34637 0.34671 0.34718 0.34760 0.34778 0.34853 0.36092 0.37254 0.38583 0.39298 0.39905 0.41143 0.41566 0.41764 0.41936 0.42889 0.44306 0.45104 0.45664 0.46028 0.46709 0.48045 0.48308 0.49180 0.50165 0.52803 0.95570 RFO step: Lambda= 0.00000000D+00. 1 2 0.00072564 0.00000026 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D75 D76 3.44605 3.42056 3.43537 2.67990 2.71014 2.35248 2.74330 2.71139 2.70710 2.71049 2.70552 2.63324 2.62908 2.63735 2.06672 2.63832 2.06731 2.68992 2.06368 2.70193 2.06928 2.06920 2.80668 2.68347 2.68231 2.66102 2.06872 2.66343 2.06493 2.66590 2.06618 2.66490 2.06609 2.06758 2.08375 2.07990 2.11953 2.04814 2.07553 2.15951 2.06845 2.11044 2.10205 2.08843 2.05051 2.14425 2.10321 2.07159 2.10837 2.10521 2.07285 2.10513 2.10190 2.06527 2.11600 2.07215 2.11696 2.09407 2.10082 2.09392 2.08845 2.10170 2.09313 2.08836 2.05648 2.13409 2.09258 2.13886 1.93025 2.21400 2.10163 2.07604 2.10551 2.09709 2.08681 2.09927 2.06948 2.11089 2.10281 2.07342 2.10941 2.10034 2.07628 2.07475 2.13215 -1.83185 1.38136 0.09860 -3.05532 0.00045 -3.13972 3.14126 0.00108 -3.07668 -0.00634 0.06572 3.13606 -0.00174 3.13441 3.13905 -0.00799 -3.13998 0.00264 0.00013 -3.14044 0.00047 3.14101 -3.13961 0.00093 -0.05635 3.07793 -3.12496 0.00932 -3.14050 -0.00085 0.00009 3.13974 0.00086 -3.14057 -3.13518 0.00658 -0.00138 3.14057 3.14128 0.00004 3.12825 -0.01142 -0.00618 3.13734 0.00072 -3.14122 -3.14103 0.00021 -3.08062 0.04798 0.06918 -3.08540 -3.13705 0.00175 -0.00346 3.13533 3.13612 0.00070 0.00290 -3.13252 0.00112 3.14136 -3.13762 0.00261 -0.00004 -3.13900 3.13533 -0.00363 -3.14119 0.00181 0.00176 -3.13842 3.14064 -0.00236 -0.00356 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-0.00002 0.00001 0.00003 0.00009 0.00006 -0.00004 -0.00009 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00032 0.00037 -0.00020 -0.00020 -0.00005 -0.00008 0.00006 0.00002 0.00004 -0.00001 -0.00007 -0.00011 -0.00003 -0.00005 0.00008 0.00005 -0.00003 0.00005 0.00001 0.00009 -0.00001 -0.00001 -0.00005 -0.00005 -0.00011 0.00001 -0.00006 0.00006 0.00008 0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00000 0.00003 0.00001 0.00003 0.00006 0.00009 -0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00080 0.00081 0.00080 0.00080 -0.00002 -0.00005 -0.00002 -0.00004 -0.00003 -0.00007 -0.00004 -0.00007 0.00003 0.00003 0.00006 0.00006 0.00008 0.00005 0.00011 0.00009 0.00003 0.00001 0.00003 0.00001 -0.00009 -0.00006 -0.00007 -0.00004 3.44607 3.42065 3.43543 2.67987 2.71005 2.35252 2.74330 2.71140 2.70709 2.71050 2.70552 2.63322 2.62908 2.63736 2.06672 2.63833 2.06731 2.68995 2.06367 2.70193 2.06928 2.06921 2.80666 2.68347 2.68231 2.66103 2.06872 2.66345 2.06493 2.66590 2.06618 2.66489 2.06608 2.06768 2.08376 2.07992 2.11951 2.04813 2.07553 2.15952 2.06843 2.11049 2.10202 2.08840 2.05051 2.14427 2.10320 2.07161 2.10836 2.10520 2.07287 2.10512 2.10187 2.06525 2.11605 2.07210 2.11700 2.09408 2.10082 2.09390 2.08847 2.10170 2.09311 2.08837 2.05653 2.13404 2.09259 2.13890 1.93026 2.21396 2.10163 2.07601 2.10553 2.09709 2.08680 2.09928 2.06946 2.11090 2.10282 2.07340 2.10942 2.10036 2.07625 2.07474 2.13219 -1.83152 1.38173 0.09841 -3.05552 0.00041 -3.13981 3.14131 0.00110 -3.07664 -0.00634 0.06566 3.13595 -0.00177 3.13435 3.13912 -0.00794 -3.14001 0.00269 0.00014 -3.14036 0.00046 3.14100 -3.13966 0.00088 -0.05646 3.07794 -3.12502 0.00938 -3.14042 -0.00080 0.00009 3.13971 0.00088 -3.14059 -3.13513 0.00660 -0.00138 3.14059 3.14129 0.00007 3.12831 -0.01133 -0.00624 3.13730 0.00072 -3.14125 -3.14101 0.00021 -3.07981 0.04879 0.06999 -3.08460 -3.13707 0.00170 -0.00348 3.13529 3.13609 0.00064 0.00286 -3.13259 0.00116 3.14139 -3.13756 0.00267 0.00004 -3.13895 3.13544 -0.00354 -3.14116 0.00182 0.00179 -3.13842 3.14056 -0.00242 -0.00363 3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003911 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510161e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 21 9 12 22 8 17 17 7 8 10 9 11 12 13 14 23 15 24 13 25 15 26 27 17 18 19 20 28 21 29 22 30 22 31 1.8236 1.8101 1.8179 1.4181 1.4341 1.2449 1.4517 1.4348 1.4325 1.4343 1.4317 1.3935 1.3913 1.3956 1.0937 1.3961 1.094 1.4234 1.0921 1.4298 1.095 1.095 1.4852 1.42 1.4194 1.4082 1.0947 1.4094 1.0927 1.4107 1.0934 1.4102 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 7 7 8 6 6 9 4 4 6 1 1 7 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 17 17 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 3 3 20 4 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 21 21 21 22 22 22 17 8 10 10 9 11 11 6 12 12 7 13 13 14 23 23 15 24 24 8 13 13 12 25 25 15 26 26 14 27 27 18 19 19 5 16 16 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 118.4635 119.3901 119.1695 121.4403 117.3497 118.9192 123.7311 118.5136 120.9194 120.4385 119.658 117.4855 122.8565 120.5053 118.6931 120.8008 120.6195 118.7656 120.6148 120.4297 118.3313 121.2377 118.7257 121.293 119.9812 120.3681 119.9725 119.6594 120.4183 119.9275 119.6542 117.8277 122.2745 119.8962 122.5476 110.5954 126.8527 120.4146 118.9481 120.6371 120.1546 119.5652 120.2792 118.5725 120.9451 120.4823 118.7985 120.8606 120.3408 118.9621 118.8746 122.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 1 1 7 7 6 6 23 23 7 7 24 24 2 2 8 8 10 10 26 26 18 18 19 19 17 17 19 19 17 17 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 12 5 16 9 11 9 11 4 12 4 12 14 23 14 23 1 13 1 13 15 24 15 24 2 13 2 13 12 25 12 25 15 26 15 26 14 27 14 27 9 25 9 25 11 27 11 27 4 5 4 5 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 3 21 3 21 3 20 3 -104.9571 79.1458 5.6496 -175.0571 0.026 -179.893 179.9808 0.0618 -176.2805 -0.3631 3.7657 179.6832 -0.0998 179.5883 179.8541 -0.4579 -179.9074 0.151 0.0073 -179.9342 0.0268 179.9667 -179.8867 0.0532 -3.2285 176.3524 -179.0467 0.5341 -179.9373 -0.0489 0.0054 179.8938 0.0491 -179.9416 -179.6323 0.377 -0.0791 179.9412 179.9822 0.0025 179.2355 -0.6545 -0.354 179.7561 0.0415 -179.9788 -179.9678 0.0119 -176.5063 2.7492 3.9639 -176.7806 -179.7395 0.1 -0.1981 179.6414 179.6864 0.0403 0.1661 -179.48 0.0645 179.9866 -179.7723 0.1498 -0.0023 -179.8516 179.6412 -0.2081 -179.9769 0.104 0.1006 -179.8185 179.9457 -0.1352 -0.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.53969999999975 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365829 0.000000 12.443348 8.084566 0.000000 5.885739 2.969732 6.581742 0.000000 6.554184 2.887909 6.782603 2.279111 0.000000 4.031056 4.026750 8.801896 2.405697 3.820984 0.000000 2.721014 4.542669 10.193925 3.698502 4.836601 1.422207 0.000000 4.497244 2.677753 7.966918 1.391817 2.738906 1.434374 2.450260 0.000000 1.722080 3.974608 10.727760 4.164047 4.962920 2.450755 1.434806 2.775231 0.000000 5.186571 5.176221 8.463999 2.817054 4.366275 1.427043 2.466306 2.502248 3.762883 0.000000 3.063264 5.970694 11.137782 4.855558 6.044096 2.451229 1.428310 3.753256 2.519045 2.817738 0.000000 3.985342 1.707832 8.666074 2.414532 3.025815 2.459677 2.834866 1.379169 2.403948 3.766973 4.262968 0.000000 2.664577 2.710039 10.077649 3.709569 4.235406 2.852358 2.466438 2.427276 1.373584 4.279389 3.780733 1.420046 0.000000 5.344543 6.416304 9.563158 4.189285 5.636313 2.426603 2.825364 3.748388 4.259124 1.373169 2.432727 4.886263 5.105467 0.000000 4.436586 6.752870 10.858411 5.042263 6.368883 2.805856 2.432519 4.239776 3.763322 2.425115 1.374683 5.084577 4.898935 1.423839 0.000000 8.116565 4.037177 4.489616 2.343265 2.432076 4.664022 5.992824 3.658950 6.404305 4.718895 7.095812 4.343522 5.748040 6.029125 7.107007 0.000000 6.759433 2.999659 5.967159 1.410656 1.200183 3.530572 4.756114 2.424560 5.067849 3.886958 5.937875 3.048715 4.411505 5.232336 6.126052 1.478200 0.000000 9.223811 4.932519 3.983962 3.639944 2.932832 5.857027 7.162138 4.865952 7.537458 5.856965 8.246713 5.445736 6.829038 7.114432 8.222819 1.406620 2.470266 0.000000 8.484528 4.600480 3.985198 2.678479 3.655021 4.920350 6.273086 4.042645 6.775348 4.825372 7.300367 4.818303 6.196461 6.077048 7.215541 1.404270 2.516889 2.441311 0.000000 10.506016 6.100845 2.692050 4.759130 4.323032 7.019126 8.371294 6.073508 8.802357 6.877061 9.410791 6.691628 8.097982 8.086297 9.284931 2.424751 3.758234 1.394964 2.815806 0.000000 9.862231 5.835220 2.692014 4.069612 4.844322 6.257382 7.623188 5.435036 8.158140 6.021075 8.592093 6.190870 7.571275 7.188739 8.404224 2.423602 3.789759 2.814953 1.396199 2.448978 0.000000 10.767630 6.462632 1.722399 4.903171 5.085026 7.164763 8.547772 6.284232 9.049976 6.923778 9.540214 6.982679 8.396598 8.096732 9.343029 2.767217 4.244847 2.403298 2.403948 1.398705 1.397749 0.000000 6.149376 5.229986 7.446211 2.452047 4.047524 2.167532 3.442092 2.713473 4.617050 1.091624 3.909123 4.088505 4.892577 2.157300 3.428854 3.936545 3.377557 5.033886 3.972506 5.949816 5.081571 5.946440 0.000000 2.629596 6.591227 12.192963 5.826356 6.901617 3.440390 2.182709 4.629407 2.762948 3.908951 1.091244 4.904320 4.132171 3.423804 2.141656 8.096354 6.883927 9.240878 8.320666 10.434412 9.627490 10.583978 5.000365 0.000000 2.831218 2.854039 10.712663 4.585604 4.834764 3.945012 3.464143 3.408914 2.160602 5.372047 4.677572 2.175241 1.092805 6.176961 5.881160 6.440434 5.128519 7.444599 6.924984 8.708844 8.268366 9.048494 5.964738 4.851064 0.000000 6.395114 7.321353 9.566715 4.851667 6.288070 3.423659 3.914730 4.644732 5.348744 2.146813 3.405860 5.865504 6.173674 1.089704 2.171312 6.415079 5.811097 7.419582 6.375170 8.267500 7.342797 8.212435 2.506496 4.304813 7.251543 0.000000 5.047784 7.831467 11.726119 6.102165 7.405827 3.895974 3.427046 5.330048 4.659626 3.399247 2.145344 6.153110 5.877446 2.169692 1.090363 8.110257 7.171351 9.198518 8.182562 10.225208 9.320108 10.258170 4.316097 2.476754 6.812636 2.474231 0.000000 9.182371 4.966029 4.857501 4.015952 2.647834 6.043741 7.259960 5.051767 7.553595 6.138800 8.354257 5.511525 6.820975 7.370586 8.397563 2.168919 2.662478 1.094878 3.429318 2.165798 3.909732 3.403236 5.415414 9.304219 7.376440 7.722555 9.370336 0.000000 7.818657 4.367250 4.858877 2.316696 3.931055 4.317338 5.616420 3.539781 6.143185 4.260384 6.612088 4.356502 5.651654 5.483087 6.553870 2.167228 2.740093 3.430106 1.095213 3.910933 2.167205 3.403927 3.518436 7.611266 6.418956 5.838656 7.516532 4.327102 0.000000 11.388602 6.913744 2.843350 5.742313 5.012003 7.959180 9.294293 7.014757 9.702110 7.807207 10.326661 7.583306 8.972841 8.987913 10.190034 3.419062 4.634343 2.165157 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3.424834 5.210452 9.108249 7.537295 7.371020 9.067264 0.000000 8.177732 4.441534 4.962963 2.381108 4.012158 4.536167 5.889025 3.685190 6.387269 4.483272 6.907387 4.494037 5.834666 5.746904 6.849542 2.177004 2.768541 3.445049 1.092714 3.933089 2.175682 3.423161 3.704167 7.913696 6.584968 6.072321 7.828742 4.338736 0.000000 11.534912 7.204795 2.918585 5.838420 4.989690 7.968498 9.319181 7.097088 9.771729 7.759722 10.291817 7.740544 9.097624 8.899025 10.108497 3.450802 4.669503 2.182150 3.933730 1.093376 3.455389 2.179575 6.849073 11.304684 9.705908 8.990169 11.010634 2.528255 5.026401 0.000000 10.696695 6.535615 2.913407 4.807450 5.856432 6.990959 8.377727 6.173904 8.905402 6.722626 9.323194 6.924602 8.298303 7.866174 9.103157 3.448321 4.722270 3.928451 2.182370 3.454442 1.093330 2.177547 5.777224 10.357072 8.977694 7.951757 10.006509 5.023045 2.521222 4.350012 0.000000 0.4970943 0.0936748 0.0833953 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 13203 NPrTT= 66189 LenC2= 10654 LenP2D= 33085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2182.15588507874 -2182.16374698204 -0.007861903301 -2182.39056076390 -0.226813781863 -2181.53978736396 0.850773399939 -2182.44309669336 -0.903309329394 -2182.52756847349 -0.084471780129 -2182.53088089078 -0.003312417292 -2182.53115228893 -0.000271398152 -2182.53124328507 -0.000090996138 -2182.53124886560 -0.000005580533 -2182.53136416140 -0.000115295796 -2182.53136399728 0.000000164119 -2182.53136416091 -0.000000163628 -2182.53136461980 -0.000000458888 -2182.53136467109 -0.000000051296 -2182.53136467320 -0.000000002111 -2182.53136467333 -0.000000000130 -2182.53136467330 0.000000000031 -2182.53136467339 -0.000000000094 -2182.53136467 19 2.176090457637e+03 -9.176430482552e+03 2.804079551444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59485569e-01 7.27841602e-01 6.03376825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.046321862 -0.011906281 -0.001958725 0.026315202 -0.043786566 -0.004683931 0.042780249 0.006862075 0.013476412 0.001589829 0.005485877 0.016271402 -0.012792688 -0.013011755 -0.068877325 0.011321730 -0.006260490 -0.001144169 -0.010731066 -0.001651035 -0.000453565 -0.005469220 0.013904906 0.004242581 0.023001424 0.016083860 0.003667271 0.014910675 -0.010349224 -0.002913308 -0.008107646 -0.012327010 -0.002699536 -0.027633737 0.019808233 0.004181546 0.009233688 -0.008464469 -0.003272410 -0.007964480 0.013056462 0.003309269 0.001501222 0.015679486 0.003772433 -0.006685160 -0.003254244 -0.009162749 0.021767528 0.019345884 0.051639862 -0.000834037 -0.001454580 -0.009026530 -0.007027230 0.000277641 0.010095635 0.002528479 -0.000203101 -0.008273405 -0.003113180 -0.000020925 0.007428055 -0.019959915 -0.003135306 -0.006707049 0.001130906 0.000908690 0.000242254 -0.001493261 -0.001131009 -0.000288180 -0.000900208 0.000351211 0.000198578 0.002116185 0.003089316 0.000674288 -0.002994657 0.001727183 0.000489228 -0.000977109 -0.000223067 0.000322334 0.001579567 0.000078134 -0.001638793 0.001964441 0.000344135 -0.000583608 0.001264333 0.000175968 0.001672133 0.068877325 0.014893083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2182.55518169983 -2182.55522449549 -0.000042795663 -2182.55522452199 -0.000000026501 -2182.55522461459 -0.000000092599 -2182.55522472288 -0.000000108294 -2182.55522473321 -0.000000010325 -2182.55522473336 -0.000000000155 -2182.55522473337 -0.000000000011 -2182.55522473338 -0.000000000010 -2182.55522473 9 2.174759780750e+03 -9.090374271994e+03 2.761792541055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V -100.721403 -100.720714 -100.718637 -18.831334 -18.782233 -10.052458 -9.994897 -9.992192 -9.988706 -9.987153 -9.950913 -9.949512 -9.949281 -9.943252 -9.942086 -9.941875 -9.941696 -9.941468 -9.927267 -9.926627 -9.926517 -9.926144 -9.200233 -9.199720 -9.197620 -7.026320 -7.025482 -7.023415 -7.012128 -7.011900 -7.011702 -7.011243 -7.009623 -7.009285 -1.032400 -0.962088 -0.842196 -0.832096 -0.807973 -0.793483 -0.786117 -0.752586 -0.721317 -0.712510 -0.704974 -0.695192 -0.671184 -0.614294 -0.592488 -0.586117 -0.578473 -0.561348 -0.529813 -0.506535 -0.495089 -0.476273 -0.459446 -0.451984 -0.440924 -0.432869 -0.426807 -0.417257 -0.411892 -0.408676 -0.405984 -0.400914 -0.392500 -0.388024 -0.377431 -0.366611 -0.362571 -0.351913 -0.339629 -0.336023 -0.334438 -0.323845 -0.318448 -0.307305 -0.287683 -0.286655 -0.285031 -0.281365 -0.279821 -0.262756 -0.260650 -0.251606 -0.243989 -0.241682 -0.211690 -0.108997 -0.094955 -0.069801 -0.067641 -0.047554 -0.029611 -0.028705 -0.019087 -0.012307 0.022102 0.059555 0.081321 0.088470 0.101424 0.110855 0.115991 0.124423 0.129328 0.130945 0.134341 0.136770 0.141120 0.153628 0.163277 0.178817 0.187093 0.196354 0.198497 0.208990 0.222164 0.227223 0.231994 0.238347 0.248961 0.255371 0.257708 0.258865 0.278587 0.282980 0.285132 0.300037 0.305367 0.306175 0.316717 0.321803 0.324026 0.328596 0.333382 0.335970 0.337694 0.341881 0.348731 0.358236 0.361520 0.366651 0.368596 0.372125 0.377140 0.383225 0.387392 0.391620 0.393364 0.395567 0.399989 0.407340 0.410534 0.417644 0.422385 0.437819 0.443399 0.459673 0.464456 0.471240 0.487628 0.492745 0.498626 0.501168 0.510383 0.526308 0.557876 0.567407 0.576140 0.591424 0.600067 0.603414 0.614943 0.616083 0.623471 0.632219 0.650717 0.660833 0.671048 0.674680 0.678036 0.682200 0.687136 0.697756 0.721459 0.735293 0.749891 0.768262 0.776662 0.796065 0.803456 0.828207 0.844481 0.862449 0.874323 0.890120 0.904156 0.925945 0.938298 0.951672 0.952899 0.959946 0.961865 0.986233 0.992037 1.006938 1.023402 1.030373 1.048933 1.078603 1.119729 1.138729 1.153336 1.158371 1.190001 1.198493 1.221498 1.230526 1.263818 1.304545 1.317900 1.359688 1.436636 1.454349 1.701907 1.772262 5.857412 5.863618 5.873796 5.889540 5.891384 5.895047 5.901725 5.910095 5.929490 8.786847 8.805843 8.874748 22.214605 22.262907 22.442099 22.447636 22.539213 22.539799 22.549729 22.556899 22.574278 22.632280 22.645343 22.665988 22.670106 22.698061 22.742811 22.745156 22.775533 41.526644 41.547636 217.687224 217.706318 217.790406 137.016859 137.016871 137.016850 29.114956 29.116434 15.956405 15.954673 15.956646 15.954864 15.955058 15.953621 15.953314 15.953036 15.953659 15.954071 15.954697 15.954747 15.954661 15.955248 15.953919 15.955291 15.955149 21.398427 21.398097 21.398190 20.478943 20.479043 20.479138 20.498009 20.497403 20.498050 20.497802 20.497656 20.497523 2.489927 2.790800 1.808204 1.863166 2.414410 2.069016 2.250794 2.146247 2.059185 1.653527 1.925138 1.829212 1.974807 2.048028 1.532213 1.535166 1.714689 1.716097 1.521445 1.359215 1.324556 1.676184 1.812605 1.657222 1.656429 1.325445 1.582865 1.945306 1.434645 1.294949 1.586774 1.467637 1.426640 1.514566 1.867885 1.277093 1.788120 1.867536 1.393623 1.494665 1.455812 1.548619 1.846612 1.815689 2.376829 2.394777 2.385002 2.353537 1.901602 1.745625 1.185977 2.299315 1.794617 1.465419 1.585111 1.868788 1.554459 1.404495 1.520239 2.748298 2.575471 1.720586 1.985167 2.796886 1.738224 2.560358 1.836269 1.296661 1.353948 1.959637 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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0.21485 0.51022 0.20877 0.51034 0.22544 0.51045 0.22700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O C C C C C C C C C C C C C C C C C H H H H H H H H H -0.030714 -0.005391 -0.034404 -0.327501 -0.189271 0.251323 0.584431 0.407376 -0.407495 -0.370012 -0.402497 -0.346567 -0.285539 -0.243635 -0.228530 0.259194 0.145863 -0.319452 -0.317442 -0.209303 -0.197419 -0.098419 0.260912 0.265942 0.282697 0.236146 0.235789 0.276127 0.281010 0.264225 0.262553 0.00000 8.14800280e-02 8.34074288e-01 6.20277076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2071 2.1200 1.5766 2.6501 -144.9184 -139.4083 -147.4706 -4.8453 -3.9515 1.3126 -0.9859 4.5242 -3.5382 -4.8453 -3.9515 1.3126 -83.2996 99.9142 22.2065 -48.3931 52.8344 -19.1870 29.7391 24.8544 10.1905 -12.1848 -13096.5206 -2053.2129 -669.4843 -393.5439 -288.8973 -270.7407 -131.9925 -85.5531 -204.6143 -2419.2278 -2142.4346 -499.6814 -55.0807 -49.4262 -51.8797 0 -2182.5552247 3.926E-9 1.111E-5 -0.7330183,3.3636035,-2.6305852,-3.6023324,-2.9378775,0.9758665 C01 [X(C17H9Cl3O2)] 0.08148 0.8340743 0.6202771 @ -0.000002790 0.000003620 -0.000008128 0.000012444 -0.000014148 -0.000010693 0.000009956 -0.000001377 0.000009793 -0.000000845 0.000002123 -0.000032412 0.000003155 -0.000003721 -0.000017965 -0.000006951 0.000010565 -0.000007123 -0.000003784 0.000004213 -0.000003141 0.000026078 -0.000011956 0.000003279 0.000013027 0.000001640 -0.000007838 0.000004446 -0.000007453 0.000000978 -0.000003603 -0.000002126 -0.000002238 -0.000017252 0.000036342 0.000010248 -0.000018948 -0.000020358 -0.000014108 -0.000003143 0.000002076 0.000001074 0.000003427 0.000000564 -0.000000463 0.000001614 0.000000527 -0.000013214 -0.000010260 0.000005182 0.000052908 -0.000000552 0.000008463 0.000007086 -0.000010959 -0.000010146 0.000002019 0.000017472 0.000001230 0.000003856 0.000014025 -0.000003167 0.000015633 -0.000023362 -0.000004433 0.000000396 0.000001018 0.000000158 0.000003422 0.000000662 0.000003940 -0.000005041 0.000002198 0.000005603 -0.000008201 0.000001839 -0.000000974 0.000003821 -0.000001014 0.000000115 0.000000760 -0.000000021 0.000000914 0.000003980 -0.000004310 -0.000000969 0.000001079 0.000001038 0.000001165 0.000008685 -0.000004605 -0.000007612 0.000001551 342.53969999999975 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260773 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.53969999999975 0 1 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22173.inp" -scrdir="/scratch/" chk=000260773-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 000260773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 35 16 16 12 12 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 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 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| 0.000095 0.000034 0.012256 0.003717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.890846e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.2667322236 262 600 262 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.53969999999975 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521527 0.000000 12.817523 8.304502 0.000000 6.054278 3.059322 6.779598 0.000000 6.662689 3.577399 6.896116 2.351064 0.000000 4.157168 4.129312 9.050009 2.452032 3.629331 0.000000 2.823333 4.663626 10.477939 3.778167 4.698917 1.451691 0.000000 4.637897 2.788022 8.189738 1.418145 2.789048 1.434807 2.492079 0.000000 1.823569 4.077179 10.999477 4.231472 4.990698 2.465342 1.434327 2.814889 0.000000 5.310078 5.286148 8.714693 2.860257 4.013093 1.432537 2.487318 2.501016 3.776855 0.000000 3.156373 6.095047 11.425304 4.934795 5.791028 2.483403 1.431701 3.791915 2.527388 2.842240 0.000000 4.089362 1.810084 8.902130 2.446145 3.325403 2.454823 2.853887 1.393452 2.421854 3.770179 4.285145 0.000000 2.757318 2.783542 10.323338 3.754771 4.446058 2.858619 2.481561 2.454618 1.391251 4.291104 3.804180 1.423445 0.000000 5.466113 6.549207 9.831706 4.255517 5.231842 2.455540 2.849275 3.773188 4.282178 1.395624 2.452534 4.910360 5.135090 0.000000 4.550081 6.893515 11.141031 5.122707 6.011373 2.845646 2.456652 4.280328 3.791067 2.451473 1.396139 5.118191 4.937983 1.429801 0.000000 8.302538 4.316329 4.619715 2.400254 2.444065 4.668986 6.039442 3.724376 6.495070 4.658168 7.101081 4.490444 5.877320 5.959970 7.068897 0.000000 6.899728 3.407516 6.104064 1.434144 1.244877 3.429970 4.714129 2.450823 5.113449 3.683288 5.834018 3.223380 4.542600 5.021971 5.959358 1.485230 0.000000 9.360345 5.262478 4.096523 3.712304 2.906871 5.824447 7.156187 4.924924 7.591144 5.748012 8.177850 5.600649 6.949013 6.969957 8.099283 1.420034 2.488271 0.000000 8.778202 4.743414 4.098207 2.752734 3.709253 5.064111 6.463292 4.162166 6.961413 4.953364 7.490755 4.959666 6.357490 6.226685 7.392829 1.419416 2.544025 2.457748 0.000000 10.687328 6.368410 2.789036 4.853644 4.313877 7.055023 8.431505 6.164106 8.898194 6.863240 9.425126 6.848488 8.232411 8.046728 9.259475 2.454388 3.791778 1.408151 2.840444 0.000000 10.179380 5.944081 2.787368 4.161682 4.892588 6.438727 7.849486 5.570502 8.365151 6.209837 8.833207 6.332386 7.737322 7.409479 8.645862 2.451760 3.827817 2.835235 1.409427 2.469194 0.000000 11.030802 6.637996 1.817918 5.005444 5.108366 7.291522 8.709396 6.406901 9.213672 7.036791 9.691819 7.134916 8.552026 8.217257 9.479648 2.801799 4.286241 2.423481 2.426954 1.410735 1.410202 0.000000 6.282887 5.349627 7.693908 2.494323 3.699052 2.180060 3.473094 2.718970 4.643104 1.093659 3.935863 4.106302 4.916646 2.169560 3.449092 3.861862 3.156590 4.929436 4.079256 5.943358 5.256190 6.057033 0.000000 2.688982 6.705130 12.483303 5.904537 6.672995 3.470982 2.180363 4.668225 2.764539 3.936208 1.093973 4.923096 4.151166 3.449006 2.168321 8.109673 6.797001 9.175199 8.517651 10.448778 9.874213 10.738258 5.029822 0.000000 2.882565 2.901346 10.955730 4.628260 5.148737 3.950583 3.472835 3.437151 2.169440 5.383099 4.694573 2.184575 1.092052 6.204222 5.916004 6.601318 5.313439 7.610190 7.086169 8.873927 8.426789 9.211500 5.989576 4.861954 0.000000 6.524754 7.446902 9.809616 4.900190 5.817747 3.448603 3.944219 4.659847 5.377185 2.161894 3.438141 5.885613 6.204257 1.095016 2.189269 6.296410 5.551928 7.216989 6.489924 8.177128 7.540433 8.299685 2.502715 4.346749 7.280620 0.000000 5.142320 7.974493 12.020817 6.189351 7.017977 3.940562 3.448858 5.375282 4.684467 3.437151 2.161841 6.189037 5.916288 2.189179 1.094976 8.064880 6.994177 9.055373 8.368895 10.186221 9.578789 10.399821 4.347552 2.499557 6.845919 2.513418 0.000000 9.236484 5.368081 4.968831 4.068355 2.579453 5.921765 7.154236 5.071030 7.537355 5.915638 8.157042 5.660099 6.913606 7.085364 8.128039 2.172499 2.667026 1.094719 3.442533 2.180004 3.929775 3.424833 5.210452 9.108249 7.537294 7.371020 9.067264 0.000000 8.177731 4.441534 4.962963 2.381107 4.012158 4.536167 5.889024 3.685190 6.387269 4.483272 6.907386 4.494036 5.834665 5.746904 6.849541 2.177004 2.768540 3.445049 1.092713 3.933089 2.175682 3.423161 3.704167 7.913695 6.584967 6.072320 7.828742 4.338736 0.000000 11.534912 7.204795 2.918586 5.838420 4.989691 7.968498 9.319181 7.097088 9.771729 7.759722 10.291817 7.740544 9.097624 8.899025 10.108497 3.450802 4.669502 2.182150 3.933731 1.093376 3.455389 2.179575 6.849073 11.304685 9.705908 8.990169 11.010634 2.528255 5.026401 0.000000 10.696695 6.535616 2.913406 4.807450 5.856433 6.990960 8.377727 6.173905 8.905402 6.722626 9.323194 6.924602 8.298303 7.866175 9.103157 3.448322 4.722270 3.928451 2.182370 3.454442 1.093331 2.177547 5.777224 10.357072 8.977694 7.951756 10.006509 5.023046 2.521222 4.350012 0.000000 C17H9Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.53969999999975 AuxInfo=1/0/N:15,14,11,10,18,19,20,21,13,16,22,7,6,9,12,8,17,3,1,2,5,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:31ClClClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s6;s7;s2s8;s9s12;s10;s11s14;;s4s5s16;s16;s16;s18;s19;s3s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4970943 0.0936748 0.0833953 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= 13203 NPrTT= 66189 LenC2= 10654 LenP2D= 33085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2182.20565068199 -2182.13800521078 0.067645471212 -2182.36431288895 -0.226307678163 -2181.78406299325 0.580249895700 -2182.50476233331 -0.720699340066 -2182.54701918193 -0.042256848619 -2182.55457601066 -0.007556828733 -2182.55487070319 -0.000294692530 -2182.55492624882 -0.000055545627 -2182.55493200910 -0.000005760278 -2182.55516852274 -0.000236513641 -2182.55516796228 0.000000560456 -2182.55516868431 -0.000000722025 -2182.55516905727 -0.000000372961 -2182.55516913103 -0.000000073760 -2182.55516913372 -0.000000002688 -2182.55516913400 -0.000000000285 -2182.55516913408 -0.000000000075 -2182.55516913411 -0.000000000033 -2182.55516913 19 2.174759934145e+03 -9.090374388954e+03 2.761792553452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602627005. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.60D-14 1.04D-09 XBig12= 7.67D+02 1.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.60D-14 1.04D-09 XBig12= 1.88D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 1.60D-14 1.04D-09 XBig12= 1.21D+00 1.21D-01. 93 vectors produced by pass 3 Test12= 1.60D-14 1.04D-09 XBig12= 1.57D-03 3.80D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.04D-09 XBig12= 6.90D-07 7.39D-05. 24 vectors produced by pass 5 Test12= 1.60D-14 1.04D-09 XBig12= 1.41D-10 9.19D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.04D-09 XBig12= 2.67D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.578 7.396 215.477 10.123 -3.442 130.669 613.727 5.568 445.618 35.857 -15.088 271.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2806.400S 2018-02-19T09:32:38.000+01:00 -100.72140 -100.72072 -100.71865 -18.83133 -18.78223 -10.05245 -9.99490 -9.99219 -9.98871 -9.98715 -9.95091 -9.94952 -9.94929 -9.94325 -9.94208 -9.94186 -9.94169 -9.94146 -9.92726 -9.92663 -9.92652 -9.92614 -9.20023 -9.19972 -9.19763 -7.02632 -7.02548 -7.02343 -7.01212 -7.01190 -7.01170 -7.01124 -7.00963 -7.00930 -1.03240 -0.96209 -0.84220 -0.83209 -0.80797 -0.79348 -0.78611 -0.75259 -0.72132 -0.71251 -0.70497 -0.69519 -0.67118 -0.61429 -0.59249 -0.58612 -0.57847 -0.56135 -0.52981 -0.50653 -0.49509 -0.47627 -0.45944 -0.45198 -0.44092 -0.43287 -0.42681 -0.41726 -0.41189 -0.40867 -0.40598 -0.40091 -0.39250 -0.38802 -0.37743 -0.36660 -0.36257 -0.35191 -0.33963 -0.33602 -0.33444 -0.32385 -0.31845 -0.30730 -0.28768 -0.28665 -0.28502 -0.28136 -0.27982 -0.26276 -0.26065 -0.25161 -0.24399 -0.24168 -0.21169 -0.10899 -0.09496 -0.06980 -0.06764 -0.04755 -0.02960 -0.02871 -0.01909 -0.01231 0.02210 0.05956 0.08133 0.08849 0.10143 0.11086 0.11599 0.12443 0.12933 0.13095 0.13434 0.13678 0.14112 0.15363 0.16329 0.17881 0.18709 0.19637 0.19849 0.20898 0.22221 0.22724 0.23198 0.23835 0.24901 0.25537 0.25773 0.25888 0.27859 0.28297 0.28514 0.30005 0.30534 0.30617 0.31673 0.32182 0.32403 0.32862 0.33339 0.33600 0.33770 0.34190 0.34875 0.35826 0.36153 0.36666 0.36857 0.37214 0.37715 0.38322 0.38739 0.39167 0.39337 0.39559 0.40001 0.40734 0.41056 0.41766 0.42240 0.43782 0.44340 0.45970 0.46447 0.47125 0.48762 0.49272 0.49863 0.50116 0.51038 0.52631 0.55788 0.56740 0.57614 0.59141 0.60007 0.60339 0.61491 0.61608 0.62345 0.63222 0.65071 0.66081 0.67105 0.67468 0.67804 0.68218 0.68713 0.69776 0.72144 0.73528 0.74987 0.76826 0.77667 0.79606 0.80345 0.82818 0.84448 0.86243 0.87433 0.89012 0.90417 0.92592 0.93830 0.95168 0.95289 0.95993 0.96183 0.98621 0.99204 1.00694 1.02335 1.03037 1.04897 1.07857 1.11975 1.13871 1.15333 1.15837 1.19000 1.19848 1.22155 1.23054 1.26383 1.30454 1.31791 1.35969 1.43665 1.45435 1.70192 1.77227 5.85742 5.86360 5.87380 5.88953 5.89138 5.89504 5.90171 5.91006 5.92946 8.78683 8.80583 8.87474 22.21461 22.26291 22.44210 22.44764 22.53922 22.53981 22.54974 22.55690 22.57428 22.63229 22.64534 22.66599 22.67012 22.69806 22.74281 22.74516 22.77553 41.52664 41.54764 217.68722 217.70631 217.79040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O C C C C C C C C C C C C C C C C C H H H H H H H H H -0.030773 -0.005329 -0.034392 -0.327534 -0.189311 0.251176 0.584168 0.407332 -0.407300 -0.369771 -0.402394 -0.346659 -0.285431 -0.243700 -0.228503 0.259293 0.145950 -0.319374 -0.317563 -0.209236 -0.197396 -0.098492 0.260821 0.265906 0.282697 0.236175 0.235776 0.276106 0.281036 0.264191 0.262533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O O C C C C C C C C C C C C C C C C C -0.030773 -0.005329 -0.034392 -0.327534 -0.189311 0.251176 0.584168 0.407332 -0.407300 -0.108951 -0.136489 -0.346659 -0.002733 -0.007524 0.007273 0.259293 0.145950 -0.043269 -0.036528 0.054955 0.065137 -0.098492 0.00000 -1.34286387e-01 9.44600707e-01 -4.20186684e-01 3.50577579e+02 7.39644497e+00 2.15477383e+02 1.01229589e+01 -3.44184512e+00 1.30668699e+02 -7.6785 -2.6885 -0.0024 -0.0021 -0.0020 1.7441 15.3588 21.7150 30.5526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2459 21.5363 30.5376 59.2502 76.5148 92.2015 111.1179 129.2383 151.0108 185.7035 204.4152 224.0282 233.4751 247.4999 295.6993 303.8214 341.8367 348.7141 378.7009 408.8808 419.4490 420.3970 471.7254 499.9551 503.7091 506.6498 553.3048 588.4395 607.1588 621.4871 635.9299 660.5444 684.5589 698.8111 728.9082 738.9756 767.0872 782.7037 805.4163 838.4261 839.5710 851.5589 861.3020 890.1294 913.3288 973.9681 975.5717 979.8492 987.5346 1000.5428 1008.3153 1027.0043 1041.3598 1071.4455 1111.1101 1145.1839 1174.1374 1178.2827 1185.5155 1212.4332 1231.7796 1263.5503 1292.9542 1340.3540 1368.5397 1377.7779 1398.8822 1410.1825 1422.1290 1438.0467 1472.2458 1502.4013 1573.9687 1578.2811 1584.2614 1598.3595 1627.3904 1659.8235 3138.4439 3152.7899 3157.4565 3167.3360 3167.7494 3176.4227 3178.2705 3186.7966 3188.7575 10.2935 5.9189 11.4960 7.2666 10.2312 10.8160 8.8306 4.9896 8.5131 17.5755 7.7590 9.2389 6.1518 7.8545 7.7883 10.9812 10.7123 12.6522 9.6373 2.9039 7.0882 3.3232 3.5640 4.1023 7.3744 7.2536 6.0825 4.4199 7.7901 7.0122 4.7192 4.9448 9.3954 6.8484 5.8201 3.9372 3.4652 1.6623 4.2555 6.3935 1.2631 1.5881 1.4280 1.6489 6.6437 1.8436 3.2064 1.3616 1.3669 1.3350 3.7652 3.0470 3.5021 2.9213 1.3405 1.6726 1.1502 1.2822 1.3452 4.3098 3.5853 1.6720 1.2500 3.6201 2.9352 5.2348 4.0983 4.5179 5.3372 2.7006 2.4216 3.9114 8.3448 8.0525 7.8551 6.2269 6.8674 12.6380 1.0860 1.0895 1.0893 1.0950 1.0897 1.1000 1.0970 1.0934 1.0971 0.0014 0.0016 0.0063 0.0150 0.0353 0.0542 0.0642 0.0491 0.1144 0.3571 0.1910 0.2732 0.1976 0.2835 0.4012 0.5972 0.7375 0.9065 0.8143 0.2860 0.7348 0.3460 0.4673 0.6041 1.1024 1.0970 1.0971 0.9017 1.6920 1.5958 1.1244 1.2712 2.5941 1.9704 1.8219 1.2668 1.2013 0.6000 1.6264 2.6480 0.5246 0.6785 0.6241 0.7698 3.2652 1.0304 1.7980 0.7702 0.7854 0.7874 2.2555 1.8935 2.2376 1.9759 0.9750 1.2924 0.9343 1.0488 1.1139 3.7327 3.2051 1.5728 1.2312 3.8319 3.2390 5.8548 4.7252 5.2935 6.3597 3.2905 3.0925 5.2018 12.1803 11.8182 11.6160 9.3728 10.7159 20.5141 6.3022 6.3805 6.3987 6.4722 6.4424 6.5394 6.5289 6.5421 6.5725 0.1003 0.0428 0.0026 0.0482 0.2050 1.7232 0.6170 0.0892 0.0440 1.2829 3.8021 2.9301 0.4752 0.6043 0.2617 3.2966 10.8505 4.6337 9.8559 0.0033 3.7699 7.6540 11.6890 3.8640 20.4965 0.2389 3.7012 1.3140 4.0193 2.1187 2.9482 22.8001 38.8849 3.8264 10.5725 14.2332 42.5691 56.9168 4.7146 32.4207 2.7101 46.4812 18.4622 2.2542 113.2802 122.4545 279.3699 3.6807 0.1592 0.1718 11.1775 69.6067 219.6524 53.8030 7.6249 49.8796 6.4294 178.0759 34.6862 63.0314 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