Gaussian 09 GINC-KIMIK2031 CBGUSER 000233841 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.60769999999985 0 1 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18405.inp" -scrdir="/scratch/" chk=000233841.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 000233841 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 5 6 6 6 6 7 8 10 10 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 15 9 11 8 9 7 13 7 8 9 20 12 10 11 21 14 22 23 24 15 16 25 26 27 17 18 28 19 29 19 30 31 1.7187 1.434 1.3775 1.2052 1.1938 1.2907 1.4211 1.5278 1.5461 1.497 1.1413 1.4905 1.4567 1.347 1.092 1.4792 1.1007 1.0975 1.1084 1.4097 1.4092 1.1028 1.103 1.1059 1.3961 1.3946 1.0906 1.3968 1.0905 1.4007 1.0901 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 7 7 7 7 8 8 9 5 5 6 3 3 6 2 2 4 8 8 11 2 2 10 7 7 7 22 22 23 5 5 15 11 11 11 25 25 26 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 13 8 9 20 9 20 20 6 12 12 6 10 10 4 6 6 11 21 21 10 14 14 22 23 24 23 24 24 15 16 16 25 26 27 26 27 27 13 17 17 18 28 28 19 29 29 19 30 30 18 31 31 121.5858 125.7076 112.4111 110.624 107.6518 114.4415 104.5251 106.6076 114.6964 129.1867 116.1153 121.2141 125.2726 113.4732 112.883 116.1126 130.9301 123.0709 115.3238 121.5903 122.1989 109.3948 128.3912 112.7304 112.7947 110.0656 107.0698 106.1973 107.6353 122.6554 118.2531 118.8292 111.5956 111.6312 111.9993 107.1992 107.1301 106.995 119.4782 119.2879 121.2326 119.8469 119.4164 120.735 119.2773 120.0692 120.6534 120.6552 119.5901 119.7543 120.1538 119.8407 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 13 13 7 7 8 8 9 9 20 20 7 7 9 9 20 20 7 7 8 8 20 20 5 5 5 6 6 6 3 3 6 6 8 8 21 21 2 2 2 10 10 10 5 5 16 16 5 5 15 15 1 1 13 13 13 13 28 28 15 15 29 29 16 16 30 30 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 11 11 7 7 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 6 10 14 6 12 15 16 5 12 5 12 5 12 3 10 3 10 3 10 2 4 2 4 2 4 22 23 24 22 23 24 11 21 11 21 2 14 2 14 25 26 27 25 26 27 1 17 1 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 165.769 -17.0189 -1.3918 179.9118 178.9193 -1.5723 -63.8914 122.0653 -126.9064 53.5179 103.7904 -75.7852 -12.3285 168.0958 22.4117 -159.7768 149.7089 -32.4797 -94.0552 83.7562 161.6128 -21.7876 33.4057 -149.9947 -81.6211 94.9785 -9.4143 -130.8321 108.9451 170.0882 48.6705 -71.5523 -166.39 12.2179 15.9027 -165.4894 1.4903 179.9214 -177.0324 1.3987 -120.2928 119.7679 -0.1883 61.1146 -58.8248 -178.7809 6.2616 -173.3133 -179.7279 0.6973 174.1416 -5.3948 -0.1346 -179.671 179.604 -0.3071 -0.8204 179.2685 -0.2936 179.937 179.2365 -0.5329 0.3799 -179.7816 -179.7095 0.1289 0.1726 -179.6656 179.9417 0.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 10153 NPrTT= 51794 LenC2= 8805 LenP2D= 28435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.08D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00580 0.00858 0.00995 0.01036 0.01628 0.01791 0.01912 0.01921 0.01988 0.02039 0.02063 0.02099 0.02117 0.02129 0.02135 0.02164 0.02235 0.02795 0.03108 0.03599 0.03996 0.05405 0.06449 0.07047 0.07274 0.07460 0.07476 0.07608 0.14595 0.15322 0.15976 0.15997 0.15999 0.16000 0.16003 0.16012 0.16029 0.16065 0.16076 0.17592 0.19013 0.21412 0.21981 0.22425 0.23166 0.23675 0.24550 0.24890 0.24979 0.24992 0.25128 0.25323 0.25502 0.27120 0.28667 0.29745 0.30583 0.31619 0.32017 0.32807 0.33041 0.33066 0.33366 0.33390 0.33655 0.34083 0.34318 0.34594 0.34744 0.34785 0.34818 0.34990 0.35445 0.38021 0.41258 0.41714 0.43300 0.45337 0.45461 0.45975 0.47306 0.47901 0.54123 0.70775 0.89132 1.06658 RFO step: Lambda=-1.52121117D-07. 1 2 0.00071862 0.00000031 0.00000012 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.44914 2.74167 2.66803 2.38442 2.33203 2.46229 2.68456 2.88894 2.94964 2.87598 2.10556 2.85489 2.76242 2.59374 2.06495 2.84222 2.08117 2.08778 2.08963 2.68490 2.68995 2.08701 2.08716 2.07991 2.66054 2.66231 2.06862 2.66983 2.06757 2.67446 2.06948 2.06863 2.10460 2.16775 2.00606 1.95500 1.85136 1.97199 1.82091 1.84045 2.00991 2.22028 2.05299 2.11760 2.16730 1.99629 2.04769 2.00496 2.22925 2.13159 2.06087 2.09017 2.13490 1.94185 2.20559 1.94560 1.93259 1.89825 1.90202 1.89576 1.88840 2.15530 2.07230 2.05083 1.93236 1.93425 1.92356 1.87621 1.89973 1.89654 2.08695 2.06734 2.12886 2.11231 2.05875 2.11213 2.08662 2.08618 2.11038 2.10011 2.08570 2.09735 2.08742 2.08952 2.10622 2.76676 -0.42497 0.02340 -3.07662 3.13852 -0.00527 -1.34180 1.90716 -2.11366 1.02991 1.88780 -1.25182 -0.11154 3.03204 0.30572 -2.90107 2.57921 -0.62758 -1.71397 1.36242 3.00899 -0.18893 0.70998 -2.48794 -1.26818 1.81709 -0.18332 -2.30394 1.90643 2.95602 0.83540 -1.23741 -2.95268 0.15291 0.25623 -2.92136 0.06061 -3.12910 -3.04439 0.04909 -2.11559 2.08725 -0.01278 1.06963 -1.01072 -3.11074 0.09151 -3.04048 3.12697 -0.00502 3.06115 -0.07817 0.02049 -3.11884 3.14120 0.00378 -0.00990 3.13587 -0.02111 3.12919 3.11814 -0.01475 0.00961 -3.13847 -3.13622 -0.00111 0.00564 -3.12941 3.13847 0.00343 -0.00005 0.00006 -0.00010 0.00002 -0.00008 -0.00002 -0.00001 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0.00025 0.00003 0.00010 0.00012 -0.00024 -0.00004 -0.00025 -0.00005 -0.00014 0.00006 0.00039 0.00016 0.00036 0.00013 0.00038 0.00014 -0.00019 -0.00048 -0.00020 -0.00049 -0.00031 -0.00060 0.00028 0.00028 0.00023 0.00006 0.00005 0.00001 -0.00023 -0.00020 0.00001 0.00004 -0.00007 -0.00001 -0.00009 -0.00004 0.00007 0.00007 0.00007 0.00002 0.00002 0.00002 0.00011 0.00008 0.00009 0.00006 -0.00007 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00025 0.00042 -0.00018 0.00002 -0.00003 -0.00004 -0.00004 -0.00009 0.00012 -0.00035 0.00009 0.00008 -0.00020 -0.00003 -0.00002 0.00011 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00002 -0.00002 -0.00002 -0.00019 0.00008 -0.00021 0.00020 0.00003 0.00003 -0.00007 0.00001 0.00008 -0.00006 -0.00002 -0.00015 0.00014 0.00003 -0.00025 0.00007 0.00019 -0.00002 0.00011 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-0.00025 -0.00028 -0.00010 0.00019 -0.00032 -0.00003 -0.00004 -0.00006 0.00017 0.00014 0.00019 0.00019 -0.00010 -0.00009 -0.00017 0.00000 -0.00014 0.00002 0.00010 0.00013 0.00010 0.00013 0.00003 0.00000 -0.00013 -0.00017 3.44896 2.74193 2.66783 2.38447 2.33197 2.46224 2.68451 2.88886 2.94958 2.87563 2.10571 2.85495 2.76216 2.59368 2.06492 2.84232 2.08112 2.08775 2.08960 2.68481 2.68996 2.08698 2.08715 2.07990 2.66049 2.66222 2.06862 2.66976 2.06755 2.67442 2.06945 2.06860 2.10444 2.16783 2.00587 1.95515 1.85134 1.97205 1.82095 1.84041 2.00999 2.22023 2.05296 2.11742 2.16740 1.99636 2.04743 2.00508 2.22938 2.13156 2.06103 2.09004 2.13503 1.94185 2.20546 1.94554 1.93262 1.89814 1.90205 1.89581 1.88847 2.15539 2.07226 2.05076 1.93224 1.93419 1.92361 1.87627 1.89977 1.89656 2.08691 2.06732 2.12891 2.11235 2.05865 2.11219 2.08660 2.08617 2.11040 2.10009 2.08568 2.09738 2.08743 2.08948 2.10626 2.76722 -0.42468 0.02319 -3.07676 3.13914 -0.00524 -1.34131 1.90788 -2.11447 1.02963 1.88693 -1.25216 -0.11241 3.03168 0.30591 -2.90095 2.57950 -0.62736 -1.71368 1.36264 3.00862 -0.18951 0.70968 -2.48845 -1.26853 1.81653 -0.18342 -2.30405 1.90628 2.95533 0.83470 -1.23815 -2.95290 0.15272 0.25609 -2.92146 0.06072 -3.12907 -3.04432 0.04907 -2.11595 2.08693 -0.01313 1.06935 -1.01097 -3.11103 0.09141 -3.04029 3.12665 -0.00505 3.06111 -0.07823 0.02065 -3.11869 3.14138 0.00397 -0.00999 3.13578 -0.02127 3.12918 3.11800 -0.01472 0.00971 -3.13834 -3.13612 -0.00098 0.00567 -3.12941 3.13833 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000023 0.003238 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715597e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 5 6 6 6 6 7 8 10 10 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 15 9 11 8 9 7 13 7 8 9 20 12 10 11 21 14 22 23 24 15 16 25 26 27 17 18 28 19 29 19 30 31 1.8252 1.4508 1.4119 1.2618 1.2341 1.303 1.4206 1.5288 1.5609 1.5219 1.1142 1.5107 1.4618 1.3725 1.0927 1.504 1.1013 1.1048 1.1058 1.4208 1.4235 1.1044 1.1045 1.1006 1.4079 1.4088 1.0947 1.4128 1.0941 1.4153 1.0951 1.0947 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 7 7 7 7 8 8 9 5 5 6 3 3 6 2 2 4 8 8 11 2 2 10 7 7 7 22 22 23 5 5 15 11 11 11 25 25 26 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 13 8 9 20 9 20 20 6 12 12 6 10 10 4 6 6 11 21 21 10 14 14 22 23 24 23 24 24 15 16 16 25 26 27 26 27 27 13 17 17 18 28 28 19 29 29 19 30 30 18 31 31 120.585 124.2029 114.939 112.013 106.0752 112.9868 104.3304 105.45 115.1593 127.2128 117.6278 121.3294 124.1773 114.3787 117.324 114.876 127.7266 122.1312 118.0792 119.7577 122.3208 111.2599 126.3708 111.4745 110.7292 108.7616 108.9779 108.619 108.1974 123.4896 118.7343 117.5038 110.7163 110.8241 110.2118 107.499 108.8468 108.6635 119.5732 118.4498 121.9748 121.0262 117.9577 121.0159 119.5544 119.5293 120.9159 120.3272 119.5016 120.1694 119.6006 119.7206 120.6777 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 9 9 13 13 7 7 8 8 9 9 20 20 7 7 9 9 20 20 7 7 8 8 20 20 5 5 5 6 6 6 3 3 6 6 8 8 21 21 2 2 2 10 10 10 5 5 16 16 5 5 15 15 1 1 13 13 13 13 28 28 15 15 29 29 16 16 30 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 11 11 7 7 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 6 10 14 6 12 15 16 5 12 5 12 5 12 3 10 3 10 3 10 2 4 2 4 2 4 22 23 24 22 23 24 11 21 11 21 2 14 2 14 25 26 27 25 26 27 1 17 1 17 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 158.5239 -24.3489 1.3407 -176.2776 179.8242 -0.302 -76.8794 109.2723 -121.1037 59.0098 108.1628 -71.7237 -6.3906 173.7229 17.5167 -166.2189 147.7779 -35.9577 -98.2033 78.0611 172.4023 -10.8249 40.6786 -142.5486 -72.6614 104.1114 -10.5036 -132.0059 109.2304 169.3675 47.8652 -70.8985 -169.1761 8.761 14.6811 -167.3818 3.4729 -179.2839 -174.4305 2.8126 -121.2141 119.5906 -0.7321 61.2855 -57.9097 -178.2325 5.2431 -174.2064 179.1619 -0.2876 175.3909 -4.4789 1.1738 -178.6961 179.9774 0.2169 -0.5671 179.6723 -1.2093 179.2893 178.6565 -0.8449 0.5508 -179.8209 -179.692 -0.0637 0.3229 -179.3018 179.821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780600 0.000000 3.810092 4.063669 0.000000 6.071471 2.193842 4.648847 0.000000 3.040536 4.632442 3.715124 3.511206 0.000000 4.358114 2.487417 2.402964 2.451060 2.376464 0.000000 3.193691 3.782342 2.818742 2.898221 1.290671 1.527759 0.000000 4.523755 2.876541 1.205199 3.675967 3.533803 1.546096 2.554512 0.000000 5.627995 1.434043 3.623564 1.193775 3.294193 1.497005 2.487213 2.558663 0.000000 5.971051 2.385213 2.366846 4.005828 4.801902 2.511263 3.828708 1.456668 2.847694 0.000000 6.892535 1.377520 3.569240 3.457120 5.209444 2.844009 4.272371 2.465252 2.454261 1.346954 0.000000 3.175446 4.351622 3.029126 3.453070 2.513684 2.561341 1.490533 3.041488 3.191185 4.255389 4.757342 0.000000 2.706556 5.969983 4.752349 4.587736 1.421069 3.750945 2.413762 4.792739 4.580955 6.133568 6.585747 3.062032 0.000000 8.356509 2.332158 4.899475 4.507484 6.643361 4.299216 5.733450 3.877004 3.702924 2.545012 1.479218 6.168292 8.027797 0.000000 1.718688 6.930369 4.880034 5.736433 2.483620 4.560658 3.166445 5.252133 5.594251 6.688060 7.357050 3.398593 1.409653 8.832385 0.000000 4.008867 6.621782 6.052711 4.927725 2.429277 4.691386 3.477726 5.938609 5.211419 7.180734 7.438386 4.117798 1.409248 8.816228 2.426712 0.000000 2.692715 8.261906 6.223760 6.915553 3.755766 5.933098 4.510631 6.642898 6.893546 8.081530 8.738948 4.603429 2.444833 10.212296 1.396124 2.813437 0.000000 4.501871 7.996781 7.172060 6.250511 3.707980 6.025205 4.722297 7.189834 6.577277 8.486569 8.800303 5.143041 2.426376 10.191794 2.783191 1.394642 2.424583 0.000000 3.988798 8.727296 7.248850 7.130115 4.226809 6.551503 5.143061 7.494478 7.311080 8.884711 9.380423 5.348667 2.810229 10.824963 2.409906 2.428774 1.396821 1.400680 0.000000 4.625810 2.909961 2.912150 2.994734 2.426746 1.141322 2.166594 2.139664 2.126101 2.916379 3.209081 3.496176 3.832677 4.550665 4.717235 4.676197 6.058188 6.019550 6.608070 0.000000 6.422664 3.380511 2.628082 5.092682 5.654976 3.484967 4.701435 2.162167 3.939064 1.091955 2.132509 5.022170 6.941157 2.846958 7.347501 8.070099 8.728592 9.338458 9.632885 3.794389 0.000000 2.964860 5.332670 3.966139 4.115875 2.736395 3.515068 2.168208 4.101950 4.085188 5.352306 5.833486 1.100710 2.737416 7.236235 2.879440 3.664646 3.873404 4.471138 4.562557 4.327111 6.103527 0.000000 4.260334 3.922417 3.493341 3.008329 3.287543 2.787706 2.166528 3.251515 2.903485 4.170800 4.435170 1.097525 3.926081 5.733987 4.409912 4.782107 5.550820 5.836709 6.170575 3.863664 4.989425 1.767864 0.000000 2.903395 4.738857 2.422798 4.293700 3.158710 2.920674 2.141020 2.823508 3.790264 4.065702 4.831441 1.108419 3.690315 6.225021 3.676925 4.915257 4.877972 5.855322 5.844441 3.833605 4.626411 1.766582 1.780522 0.000000 8.770088 3.093747 5.247836 5.267044 7.090024 4.790668 6.293849 4.288989 4.392235 2.920133 2.145921 6.883460 8.503215 1.102777 9.292047 9.307639 10.680309 10.688603 11.313182 4.809331 2.979358 7.964410 6.576060 6.885126 0.000000 8.742547 3.090820 5.156572 5.171861 7.303753 4.935521 6.275013 4.281350 4.390596 2.907926 2.146502 6.479809 8.648379 1.102962 9.351486 9.507710 10.728706 10.858034 11.414398 5.346977 2.941360 7.546772 5.964347 6.414625 1.775377 0.000000 8.951465 2.366836 5.717808 4.344486 6.954052 4.715140 6.101175 4.611073 3.796696 3.432672 2.153288 6.559357 8.317961 1.105891 9.247725 8.955456 10.598442 10.337772 11.088005 4.951177 3.899230 7.574642 6.019792 6.778139 1.776945 1.775546 0.000000 4.870630 6.214023 6.326849 4.406488 2.636933 4.595349 3.624645 6.003520 4.848229 7.101742 7.168245 4.425394 2.164531 8.463496 3.415075 1.090621 3.904010 2.165450 3.420250 4.507262 8.063848 4.135825 4.906556 5.344346 8.953935 9.221181 8.482930 0.000000 2.838128 9.050771 6.613079 7.821724 4.637877 6.672095 5.269340 7.193585 7.721692 8.649332 9.418089 5.202850 3.430069 10.897302 2.159591 3.903862 1.090450 3.416934 2.166412 6.829473 9.199564 4.457097 6.175165 5.280070 11.351151 11.350994 11.355682 4.994409 0.000000 5.591992 8.629484 8.155540 6.764066 4.578891 6.829354 5.599703 8.087103 7.226283 9.326795 9.532359 6.043595 3.413165 10.876698 3.873320 2.152882 3.409981 1.090139 2.160066 6.781068 10.222433 5.366694 6.635903 6.830305 11.379116 11.581036 10.933306 2.490362 4.315396 0.000000 4.848904 9.803473 8.272211 8.161827 5.314945 7.638711 6.220579 8.561141 8.382853 9.960356 10.465739 6.350501 3.898954 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3.230563 4.453533 4.961085 0.000000 2.812423 6.014500 4.791570 4.658043 1.420609 3.757294 2.407681 4.814996 4.653349 6.157788 6.618782 3.015344 0.000000 8.540030 2.407369 4.969250 4.675013 6.690669 4.350838 5.832362 3.905184 3.779410 2.567951 1.504036 6.416730 8.085511 0.000000 1.825207 7.050519 4.976026 5.859563 2.502838 4.628033 3.257559 5.342962 5.732344 6.775027 7.459996 3.520862 1.420788 8.952867 0.000000 4.122659 6.620148 6.085433 4.933914 2.447181 4.675097 3.414360 5.944349 5.233405 7.191684 7.444555 3.931816 1.423461 8.853758 2.431631 0.000000 2.786021 8.378803 6.327643 7.015704 3.788034 6.000148 4.584816 6.740610 7.021176 8.177571 8.846856 4.670459 2.473731 10.340166 1.407899 2.824532 0.000000 4.631396 8.013456 7.232132 6.250692 3.745759 6.031719 4.689964 7.224485 6.611653 8.524097 8.830091 4.976131 2.465435 10.251059 2.806361 1.408836 2.444242 0.000000 4.108114 8.805059 7.342288 7.184044 4.274186 6.599100 5.172336 7.573076 7.400945 8.964596 9.461930 5.293390 2.857266 10.931779 2.437307 2.449764 1.412814 1.415262 0.000000 4.677430 2.818415 2.978740 3.040048 2.396977 1.114217 2.126477 2.130439 2.112144 2.880519 3.127049 3.496777 3.811014 4.491438 4.727718 4.672402 6.086494 6.041825 6.648118 0.000000 6.560413 3.421116 2.690509 5.150235 5.690033 3.534479 4.789397 2.198783 3.974552 1.092723 2.136993 5.249849 6.984351 2.819539 7.454036 8.103900 8.848862 9.402536 9.739560 3.800280 0.000000 3.453131 5.477045 4.127337 4.001452 2.708548 3.534505 2.171038 4.237043 4.121868 5.539346 6.027805 1.101310 2.644043 7.483088 3.001224 3.387307 3.924303 4.211889 4.446418 4.293615 6.327460 0.000000 4.707781 4.088975 3.668805 2.785240 3.288558 2.800038 2.164365 3.402409 2.894340 4.402420 4.675814 1.104805 3.881166 6.034812 4.545233 4.564924 5.631398 5.633531 6.104675 3.826248 5.248745 1.795787 0.000000 3.333699 4.869304 2.587413 4.147625 3.151932 2.938524 2.140022 2.963232 3.792557 4.254280 5.019482 1.105783 3.641473 6.454446 3.790746 4.755304 4.949434 5.713865 5.803191 3.846115 4.861118 1.792559 1.790639 0.000000 8.817724 3.162128 5.277402 5.454458 7.070265 4.819305 6.342710 4.289809 4.472164 2.920311 2.158005 7.083910 8.487393 1.104399 9.313171 9.295759 10.710931 10.694603 11.343959 4.735815 2.938029 8.149403 6.833633 7.075428 0.000000 8.964562 3.152756 5.198428 5.284113 7.357932 4.968052 6.376919 4.285865 4.432356 2.902118 2.159418 6.746219 8.719228 1.104476 9.501005 9.548841 10.887460 10.925345 11.541634 5.275861 2.873059 7.830050 6.294966 6.657894 1.781325 0.000000 9.151792 2.412927 5.781050 4.526252 7.001844 4.751893 6.189407 4.625283 3.861639 3.442462 2.148811 6.786366 8.377519 1.100640 9.371208 8.989398 10.727342 10.390537 11.191658 4.869510 3.863831 7.803802 6.294212 6.979470 1.793444 1.791453 0.000000 4.976351 6.142720 6.322605 4.351723 2.635804 4.530375 3.498000 5.960592 4.803727 7.064984 7.116421 4.154721 2.164618 8.447929 3.417895 1.094664 3.918966 2.184589 3.447692 4.477092 8.050203 3.776269 4.572898 5.111314 8.911619 9.198813 8.460796 0.000000 2.891318 9.192000 6.727626 7.938903 4.666174 6.752168 5.367815 7.307990 7.868018 8.760863 9.546376 5.335453 3.455570 11.042698 2.167412 3.918485 1.094108 3.443228 2.186661 6.858181 9.336148 4.599700 6.334077 5.421340 11.385314 11.536329 11.503832 5.012783 0.000000 5.726515 8.603899 8.201359 6.714972 4.614249 6.812883 5.536687 8.100210 7.219578 9.341960 9.530495 5.814476 3.451613 10.905898 3.901455 2.168789 3.438845 1.095120 2.181757 6.798703 10.266101 5.038152 6.345423 6.633753 11.370365 11.611911 10.951607 2.512263 4.354155 0.000000 4.960299 9.885145 8.370491 8.211371 5.368492 7.690899 6.253628 8.645982 8.473833 10.046852 10.553334 6.292651 3.951924 12.023871 3.428499 3.444520 2.174358 2.186812 1.094670 7.738925 10.808101 5.384693 7.078775 6.768514 12.438419 12.627191 12.275875 4.358542 2.517679 2.524141 0.000000 0.7789409 0.1791080 0.1529095 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= 214 214 214 214 214 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= 10153 NPrTT= 51794 LenC2= 8753 LenP2D= 28205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.56679234363 -1279.39444903066 0.172343312974 -1279.84430987125 -0.449860840591 -1279.78900656650 0.055303304754 -1279.93477221724 -0.145765650748 -1279.99129742919 -0.056525211948 -1279.99245526206 -0.001157832869 -1279.99301112624 -0.000555864180 -1279.99306037611 -0.000049249869 -1279.99306321196 -0.000002835851 -1279.99299997415 0.000063237806 -1279.99299964229 0.000000331866 -1279.99300029329 -0.000000651006 -1279.99300055241 -0.000000259119 -1279.99300061100 -0.000000058586 -1279.99300061321 -0.000000002211 -1279.99300061340 -0.000000000189 -1279.99300061344 -0.000000000045 -1279.99300061344 0.000000000001 -1279.99300061 19 1.275952005936e+03 -5.997490820455e+03 1.946170954841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02037172e+00 4.06716612e-02 -4.28736826e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018349020 -0.046175052 -0.005076762 -0.002490001 0.008141314 0.002770911 0.040716105 -0.073875079 -0.012752997 0.038295064 0.057189196 -0.023985290 0.012776559 0.005825465 0.008015164 0.011104734 -0.003268151 0.013221244 -0.011245050 0.000863838 0.005763495 -0.041051299 0.068074605 0.012318748 -0.027486839 -0.034376578 0.016602072 0.003431140 -0.029992643 0.002619524 -0.010074974 0.009197687 0.002450338 0.008767926 -0.005648124 -0.015237404 -0.015317684 0.002044340 0.000718204 -0.021660779 0.000710880 0.000744523 0.013949275 0.026035640 0.003740873 -0.002249103 0.004327253 0.002857049 0.005921344 -0.004434750 -0.001426260 0.004832345 0.010847113 0.000600241 0.011330721 0.000769315 -0.000926520 0.000057666 0.000650219 -0.016034048 -0.004028532 0.001040015 -0.001122740 0.001713984 0.002130222 0.001903790 -0.005669640 0.003509371 -0.000495595 -0.001144812 0.002450916 0.002065244 -0.000101437 -0.002236188 0.001040575 -0.000410667 -0.002278261 -0.000438057 0.004620393 -0.002395574 -0.000143214 -0.002732416 0.000519788 0.000983425 0.000728429 -0.002565021 -0.000834197 0.001480944 0.003174967 0.000333198 0.004285625 -0.000256723 -0.000275537 0.073875079 0.017480124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.01448637324 -1280.01450646336 -0.000020090124 -1280.01450597608 0.000000487278 -1280.01450661801 -0.000000641924 -1280.01450666866 -0.000000050651 -1280.01450668900 -0.000000020344 -1280.01450669019 -0.000000001182 -1280.01450669025 -0.000000000066 -1280.01450669028 -0.000000000033 -1280.01450669 9 1.274832340423e+03 -5.942450009396e+03 1.919349389157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 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 -100.699172 -18.849327 -18.803007 -18.774703 -14.017212 -10.070199 -10.022522 -10.016346 -9.983406 -9.965064 -9.959138 -9.956374 -9.934854 -9.930619 -9.919134 -9.914291 -9.913959 -9.913316 -9.901023 -9.178077 -7.003879 -6.990188 -6.989651 -1.048132 -0.987595 -0.970622 -0.879697 -0.803066 -0.767717 -0.759780 -0.753276 -0.703414 -0.676844 -0.667632 -0.659850 -0.613865 -0.577719 -0.561810 -0.553674 -0.517108 -0.500703 -0.482967 -0.475152 -0.445140 -0.435447 -0.433114 -0.426819 -0.413044 -0.408270 -0.399503 -0.397675 -0.391266 -0.388548 -0.382632 -0.378542 -0.372601 -0.364519 -0.348200 -0.343102 -0.336452 -0.330393 -0.329165 -0.323455 -0.286658 -0.283193 -0.268105 -0.264666 -0.261628 -0.247587 -0.225361 -0.222914 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97484 1.00985 1.08951 0.92987 1.79980 1.78525 1.80231 0.22733 0.22873 0.22772 0.88779 0.69991 0.91339 0.89085 0.63355 0.97193 1.13243 0.85922 0.95795 0.89249 1.06029 1.12809 1.22572 0.22463 0.32059 0.45008 1.13256 0.85910 0.97994 0.86658 1.26886 1.12058 0.96903 0.38687 0.26447 0.34230 1.13257 0.85907 0.98519 0.84943 1.26633 1.09976 0.99978 0.39045 0.23922 0.31736 1.15967 0.83039 0.87611 0.76656 0.94365 0.87827 1.12335 -0.07814 0.27238 0.29170 1.17424 0.81388 0.72470 0.69146 0.88546 0.85737 0.93096 0.07508 0.05010 0.23769 1.17455 0.81397 0.77678 0.38820 0.87557 0.71731 0.90385 -0.05929 0.17016 0.07803 1.17460 0.81391 0.78920 0.31352 0.91148 0.85578 0.70552 0.00485 0.05738 0.15381 1.17468 0.81386 0.80306 0.29233 0.78278 0.88967 0.74475 0.11894 0.09369 0.12308 1.17426 0.81410 0.74191 0.54320 0.90217 0.92796 0.83172 0.09556 0.13028 0.26998 1.17461 0.81394 0.78661 0.32187 0.90289 0.81413 0.75284 -0.11978 -0.01909 0.18513 1.17416 0.81425 0.72400 0.71570 0.94799 0.94379 0.85655 0.23507 0.21559 0.14517 1.17436 0.81398 0.76307 0.35412 0.85133 0.92648 0.80815 -0.06723 -0.21718 0.20179 1.17415 0.81433 0.72476 0.73402 0.85366 0.96014 0.93661 0.12552 0.23987 0.21056 1.17446 0.81388 0.73974 0.72452 0.91533 0.77169 0.85372 0.07004 -0.00971 0.26558 1.17438 0.81408 0.75291 0.54498 0.92188 0.91203 0.78108 0.06866 0.15520 0.24083 1.17439 0.81409 0.75476 0.51375 0.89879 0.94185 0.77282 0.01069 0.10176 0.23205 1.17441 0.81417 0.75609 0.51375 0.91128 0.93429 0.75986 0.00341 0.10549 0.24013 1.17440 0.81419 0.75383 0.53254 0.93770 0.89910 0.77155 0.14472 -0.02943 0.24269 0.49249 0.16925 0.50559 0.22528 0.50741 0.24202 0.50563 0.24402 0.49851 0.21721 0.50329 0.24509 0.50339 0.24384 0.50397 0.23201 0.51224 0.23237 0.51156 0.23478 0.51510 0.25265 0.51485 0.25162 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.040487 -0.251497 -0.190294 -0.139159 -0.063945 -0.440951 0.160869 0.219941 0.163160 -0.431146 0.386845 -0.772282 0.391136 -0.773617 -0.319258 -0.366030 -0.214939 -0.212883 -0.241291 0.338263 0.269129 0.250564 0.250354 0.284283 0.251621 0.252766 0.264019 0.255391 0.253665 0.232248 0.233527 0.00000 -1.20823594e+00 2.86161121e-01 3.42571149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0710 0.7273 0.0871 3.1572 -78.3804 -129.3331 -117.8144 9.2232 -6.1785 2.0841 30.1289 -20.8238 -9.3051 9.2232 -6.1785 2.0841 -119.9050 56.6716 37.3742 18.4397 0.9119 22.7366 -29.3786 11.0297 27.9840 1.1261 -5728.1451 -1507.0251 -363.6804 172.2062 -116.0234 111.0225 1.2714 -27.6362 -19.4304 -1408.0438 -1329.7372 -316.2093 13.9089 -22.4107 6.3956 0 -1280.0145067 7.637E-9 4.286E-5 22.4000992,-15.4820049,-6.9180943,6.8572193,-4.5935965,1.5494929 C01 [X(C14H12Cl1N1O3)] -1.2082359 0.2861611 0.0342571 @ 0.000012524 0.000043037 -0.000001783 -0.000139951 -0.000016116 0.000020615 0.000033544 -0.000003228 -0.000006172 -0.000068331 -0.000043648 0.000058005 0.000008468 -0.000009780 -0.000026186 -0.000036762 0.000128709 -0.000082373 -0.000017297 -0.000080582 0.000068159 -0.000117454 0.000044386 0.000001772 0.000173811 -0.000099935 -0.000030875 0.000083568 -0.000007187 -0.000006881 0.000118993 0.000044806 -0.000014174 0.000000218 0.000020791 -0.000052430 -0.000027073 -0.000044220 -0.000010916 -0.000040483 0.000005845 0.000012682 0.000013574 0.000036763 -0.000010650 0.000068165 0.000004441 0.000001814 -0.000006185 -0.000010686 -0.000001585 -0.000023069 -0.000019337 -0.000003157 -0.000023392 0.000003223 0.000007645 0.000008261 -0.000001037 0.000042500 -0.000013755 0.000019845 -0.000001936 -0.000018415 0.000003270 0.000009270 0.000011112 -0.000003548 0.000008825 0.000004281 -0.000000442 0.000014738 0.000014070 -0.000001954 -0.000004122 0.000007167 0.000007373 -0.000002167 -0.000000692 -0.000001758 0.000006784 -0.000004667 -0.000007376 0.000004333 -0.000006921 0.000005263 -0.000001849 -0.000003819 -0.000010845 0.000005223 -0.000009491 -0.000006074 -0.000005108 265.60769999999985 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000233841 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000233841-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 000233841 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000042 0.048052 0.011949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.297845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.2537732677 222 516 222 72 72 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 0 265.60769999999985 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.012563 0.000000 3.940884 4.153234 0.000000 6.331017 2.295969 4.680638 0.000000 3.133971 4.675303 3.760211 3.622761 0.000000 4.519547 2.505740 2.465070 2.477401 2.393445 0.000000 3.444904 3.841561 2.902108 2.892500 1.302986 1.528760 0.000000 4.681397 2.906165 1.261783 3.684657 3.554012 1.560884 2.604952 0.000000 5.884032 1.450827 3.685511 1.234058 3.385012 1.521906 2.529312 2.570589 0.000000 6.109757 2.439140 2.408585 4.073457 4.820616 2.541037 3.894781 1.461808 2.885422 0.000000 7.073806 1.411861 3.638370 3.555736 5.234705 2.866809 4.341043 2.480929 2.486510 1.372545 0.000000 3.605906 4.506123 3.197933 3.336690 2.522119 2.600279 1.510740 3.190838 3.230563 4.453533 4.961085 0.000000 2.812423 6.014499 4.791570 4.658042 1.420609 3.757294 2.407680 4.814995 4.653349 6.157788 6.618782 3.015344 0.000000 8.540030 2.407369 4.969250 4.675014 6.690670 4.350838 5.832362 3.905184 3.779410 2.567951 1.504036 6.416731 8.085511 0.000000 1.825207 7.050519 4.976026 5.859562 2.502838 4.628034 3.257559 5.342962 5.732345 6.775028 7.459996 3.520862 1.420789 8.952867 0.000000 4.122658 6.620148 6.085432 4.933914 2.447180 4.675097 3.414360 5.944349 5.233405 7.191684 7.444555 3.931816 1.423460 8.853758 2.431631 0.000000 2.786021 8.378802 6.327643 7.015703 3.788033 6.000148 4.584816 6.740610 7.021176 8.177571 8.846856 4.670459 2.473731 10.340166 1.407898 2.824531 0.000000 4.631396 8.013456 7.232133 6.250692 3.745759 6.031719 4.689965 7.224485 6.611653 8.524098 8.830092 4.976131 2.465436 10.251059 2.806361 1.408837 2.444242 0.000000 4.108114 8.805059 7.342289 7.184044 4.274187 6.599100 5.172337 7.573077 7.400946 8.964597 9.461931 5.293390 2.857267 10.931779 2.437307 2.449765 1.412813 1.415263 0.000000 4.677430 2.818414 2.978740 3.040047 2.396977 1.114217 2.126478 2.130440 2.112145 2.880520 3.127049 3.496777 3.811014 4.491439 4.727718 4.672402 6.086494 6.041825 6.648119 0.000000 6.560412 3.421116 2.690509 5.150234 5.690032 3.534478 4.789397 2.198782 3.974552 1.092723 2.136993 5.249849 6.984350 2.819539 7.454036 8.103899 8.848861 9.402536 9.739560 3.800280 0.000000 3.453131 5.477045 4.127337 4.001452 2.708549 3.534506 2.171038 4.237044 4.121869 5.539347 6.027806 1.101310 2.644043 7.483089 3.001225 3.387307 3.924303 4.211889 4.446419 4.293616 6.327460 0.000000 4.707781 4.088974 3.668805 2.785240 3.288558 2.800038 2.164365 3.402409 2.894340 4.402420 4.675814 1.104805 3.881166 6.034812 4.545234 4.564924 5.631398 5.633531 6.104676 3.826248 5.248745 1.795787 0.000000 3.333699 4.869304 2.587413 4.147625 3.151932 2.938524 2.140022 2.963233 3.792557 4.254281 5.019483 1.105783 3.641473 6.454447 3.790746 4.755304 4.949433 5.713865 5.803191 3.846116 4.861118 1.792559 1.790639 0.000000 8.817724 3.162128 5.277402 5.454459 7.070266 4.819305 6.342710 4.289810 4.472165 2.920311 2.158006 7.083910 8.487393 1.104399 9.313172 9.295759 10.710931 10.694604 11.343960 4.735815 2.938029 8.149404 6.833633 7.075428 0.000000 8.964562 3.152756 5.198429 5.284113 7.357933 4.968052 6.376920 4.285866 4.432356 2.902118 2.159418 6.746219 8.719228 1.104476 9.501006 9.548841 10.887460 10.925346 11.541635 5.275862 2.873060 7.830051 6.294966 6.657895 1.781325 0.000000 9.151792 2.412928 5.781050 4.526253 7.001844 4.751893 6.189408 4.625283 3.861640 3.442462 2.148812 6.786366 8.377519 1.100640 9.371208 8.989398 10.727342 10.390538 11.191659 4.869510 3.863831 7.803803 6.294213 6.979470 1.793444 1.791452 0.000000 4.976351 6.142720 6.322605 4.351723 2.635804 4.530376 3.497999 5.960593 4.803727 7.064985 7.116421 4.154721 2.164618 8.447929 3.417895 1.094665 3.918965 2.184590 3.447692 4.477092 8.050203 3.776269 4.572899 5.111314 8.911620 9.198814 8.460796 0.000000 2.891319 9.192000 6.727626 7.938903 4.666174 6.752168 5.367815 7.307991 7.868018 8.760864 9.546376 5.335453 3.455571 11.042698 2.167412 3.918485 1.094109 3.443228 2.186661 6.858182 9.336147 4.599700 6.334078 5.421340 11.385315 11.536330 11.503832 5.012784 0.000000 5.726514 8.603899 8.201359 6.714972 4.614249 6.812884 5.536687 8.100210 7.219579 9.341960 9.530495 5.814477 3.451613 10.905899 3.901455 2.168789 3.438844 1.095119 2.181757 6.798703 10.266100 5.038152 6.345424 6.633753 11.370366 11.611911 10.951608 2.512263 4.354155 0.000000 4.960298 9.885145 8.370490 8.211370 5.368492 7.690899 6.253628 8.645981 8.473833 10.046851 10.553334 6.292651 3.951924 12.023871 3.428498 3.444520 2.174357 2.186811 1.094669 7.738925 10.808101 5.384692 7.078775 6.768513 12.438419 12.627191 12.275876 4.358542 2.517679 2.524140 0.000000 C14H12ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:14,12,19,18,17,16,10,11,7,15,13,8,6,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.1,18.1/rA:31ClOO1O1N2CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s4s6;s8;s2s10;s7;s5;s11;s1s13;s13;s15;s16;s17s18;s6;s10;s12;s12;s12;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7789409 0.1791080 0.1529095 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= 10153 NPrTT= 51794 LenC2= 8753 LenP2D= 28205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1279.59203729342 -1279.68316362954 -0.091126336113 -1279.71444191190 -0.031278282360 -1278.68636950946 1.028072402441 -1279.86218001923 -1.175810509772 -1279.58356623781 0.278613781424 -1279.97868439989 -0.395118162082 -1280.01173098181 -0.033046581924 -1280.01414572090 -0.002414739085 -1280.01440049150 -0.000254770607 -1280.01445370067 -0.000053209167 -1280.01445875377 -0.000005053097 -1280.01449034214 -0.000031588376 -1280.01448924254 0.000001099599 -1280.01449082835 -0.000001585810 -1280.01449101919 -0.000000190838 -1280.01449110778 -0.000000088587 -1280.01449111594 -0.000000008165 -1280.01449111641 -0.000000000471 -1280.01449111644 -0.000000000028 -1280.01449111641 0.000000000028 -1280.01449112 21 1.274832453755e+03 -5.942450298556e+03 1.919349580417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921936. 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= 24753 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= 1.12D-14 1.04D-09 XBig12= 4.80D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.86D+02 2.46D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.15D+00 9.77D-02. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 9.48D-04 2.44D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.73D-07 2.65D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.39D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.61D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.277 -11.022 182.836 4.514 3.365 96.907 429.090 10.590 433.395 17.872 13.364 171.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2161.700S 2017-12-19T04:04:37.000+01:00 -100.69916 -18.84933 -18.80301 -18.77470 -14.01721 -10.07020 -10.02252 -10.01635 -9.98341 -9.96506 -9.95914 -9.95637 -9.93485 -9.93062 -9.91913 -9.91429 -9.91396 -9.91331 -9.90102 -9.17806 -7.00386 -6.99017 -6.98964 -1.04813 -0.98760 -0.97062 -0.87970 -0.80306 -0.76772 -0.75978 -0.75327 -0.70341 -0.67684 -0.66763 -0.65985 -0.61387 -0.57772 -0.56181 -0.55367 -0.51711 -0.50070 -0.48297 -0.47515 -0.44514 -0.43545 -0.43311 -0.42682 -0.41305 -0.40827 -0.39950 -0.39768 -0.39127 -0.38855 -0.38263 -0.37854 -0.37260 -0.36452 -0.34820 -0.34310 -0.33645 -0.33039 -0.32917 -0.32345 -0.28665 -0.28319 -0.26811 -0.26466 -0.26162 -0.24759 -0.22536 -0.22291 -0.19628 -0.12177 -0.07896 -0.07061 -0.04449 -0.03608 -0.01197 -0.00930 0.03491 0.07474 0.08189 0.08970 0.09657 0.10760 0.11007 0.11572 0.11794 0.13107 0.13149 0.13838 0.14248 0.14725 0.15226 0.15955 0.16570 0.17195 0.18386 0.19819 0.20225 0.21290 0.22060 0.22478 0.22846 0.23404 0.24238 0.24668 0.25209 0.26001 0.26843 0.28238 0.28496 0.29068 0.30049 0.30156 0.31389 0.32994 0.33508 0.33956 0.34780 0.35723 0.35851 0.36322 0.37448 0.37804 0.38291 0.39229 0.39343 0.40297 0.40841 0.41256 0.41947 0.42807 0.43385 0.44236 0.45016 0.46040 0.46631 0.47300 0.48508 0.49881 0.50207 0.51445 0.53111 0.54106 0.54546 0.55564 0.58225 0.59744 0.60443 0.61423 0.61786 0.63760 0.65281 0.68005 0.68562 0.70030 0.72166 0.73237 0.75116 0.77557 0.78829 0.79081 0.81585 0.82276 0.85107 0.85739 0.87063 0.88841 0.90217 0.90978 0.91738 0.92426 0.93975 0.95444 0.98108 0.99344 1.01290 1.01962 1.03199 1.03896 1.05477 1.06740 1.10551 1.14464 1.15322 1.17453 1.19115 1.20590 1.22793 1.24742 1.27466 1.30412 1.42096 1.43856 1.48713 1.58820 1.67506 1.69701 5.89851 5.91667 5.93845 8.85265 22.27886 22.31685 22.42343 22.48239 22.50287 22.52689 22.56710 22.59040 22.62526 22.63002 22.64949 22.65624 22.66827 22.76552 31.54572 41.45548 41.51074 41.53419 217.76071 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.040472 -0.251524 -0.190288 -0.139166 -0.063959 -0.440932 0.160895 0.219889 0.163161 -0.431178 0.386887 -0.772261 0.391149 -0.773621 -0.319293 -0.366043 -0.214913 -0.212882 -0.241303 0.338267 0.269142 0.250570 0.250351 0.284287 0.251625 0.252770 0.264021 0.255392 0.253654 0.232246 0.233530 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 Cl O O O N C C C C C C C C C C C C C C -0.040472 -0.251524 -0.190288 -0.139166 -0.063959 -0.102666 0.160895 0.219889 0.163161 -0.162036 0.386887 0.012946 0.391149 -0.005204 -0.319293 -0.110650 0.038741 0.019364 -0.007773 0.00000 -1.21525609e+00 -2.54892218e-01 -3.75416881e-02 2.59276776e+02 -1.10222440e+01 1.82836312e+02 4.51420858e+00 3.36471968e+00 9.69074773e+01 -138.3771 -9.8404 0.0013 0.0019 0.0022 3.8604 4.8444 20.4315 33.2050 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 -138.3757 20.1968 33.1034 36.8920 70.0151 77.9174 122.7482 130.0714 144.6437 148.5902 164.8519 182.2911 213.1606 265.5720 276.9185 283.9180 342.4850 366.8746 435.5396 444.6026 447.2578 479.1161 490.4736 532.5276 546.5131 550.0542 577.0680 587.6957 609.7966 616.9014 662.4866 669.7533 723.6329 758.0774 780.4958 816.9569 853.2953 855.2155 862.6247 910.3507 936.4601 937.3504 975.3503 989.8039 1008.2852 1018.4957 1028.8489 1039.1662 1042.9718 1046.6018 1121.2539 1147.9350 1167.1985 1170.7574 1203.5664 1224.1213 1249.7214 1254.0240 1286.8511 1304.9325 1361.8245 1378.2791 1397.4742 1422.6585 1449.6650 1456.3580 1460.4401 1462.4877 1464.7582 1563.9510 1597.2631 1598.5476 1628.1881 1669.3680 1705.8894 2944.6218 2989.1999 2999.8297 3077.4694 3082.7620 3110.3546 3125.3354 3137.1980 3150.9416 3162.6283 3175.2154 3179.9627 1.0332 8.4683 5.7523 5.5716 4.7606 5.2908 2.6158 3.0900 4.0584 4.1296 2.4125 5.2312 4.6300 9.2397 4.1152 3.2598 6.5259 10.6105 3.4814 6.4194 6.1020 6.5062 4.3559 4.8293 4.6757 4.7827 6.5746 3.9415 4.6546 5.2409 6.4108 4.2654 2.9247 1.4441 5.1916 2.6969 1.6110 2.1373 2.3715 5.5799 1.3758 3.9259 1.3167 3.0605 1.4838 6.1053 2.1903 1.5235 1.9382 1.7913 1.6272 2.6201 1.2548 1.4432 1.5409 2.5116 2.3383 1.6469 3.4336 2.7546 7.1211 1.2320 1.2159 2.3538 1.6562 1.3787 1.0751 1.0449 1.0656 6.3663 7.0132 10.4380 7.7829 9.6410 12.3962 1.0786 1.0363 1.0377 1.0972 1.0977 1.1001 1.0992 1.0855 1.0899 1.0952 1.1008 1.0931 0.0117 0.0020 0.0037 0.0045 0.0137 0.0189 0.0232 0.0308 0.0500 0.0537 0.0386 0.1024 0.1240 0.3840 0.1859 0.1548 0.4510 0.8414 0.3891 0.7476 0.7192 0.8800 0.6174 0.8069 0.8228 0.8526 1.2899 0.8021 1.0198 1.1751 1.6577 1.1273 0.9023 0.4890 1.8634 1.0605 0.6911 0.9210 1.0397 2.7245 0.7108 2.0323 0.7380 1.7666 0.8888 3.7314 1.3660 0.9693 1.2422 1.1561 1.2053 2.0342 1.0072 1.1655 1.3151 2.2174 2.1516 1.5259 3.3501 2.7637 7.7811 1.3789 1.3990 2.8069 2.0507 1.7229 1.3511 1.3167 1.3471 9.1745 10.5420 15.7151 12.1563 15.8299 21.2539 5.5103 5.4554 5.5021 6.1224 6.1462 6.2704 6.3261 6.2944 6.3755 6.4542 6.5387 6.5125 0.1245 0.8795 1.6184 2.5628 2.7262 0.5291 0.5685 2.7145 1.2462 1.9144 0.6311 1.6530 14.9156 0.2925 1.6462 0.7940 1.1007 4.5663 12.6260 10.2739 1.6239 5.0575 12.5707 1.2105 1.3681 3.0153 6.4036 3.1309 8.5274 0.0682 21.5768 14.5818 16.8532 86.7659 9.6552 1.9655 32.2419 69.3910 75.7528 79.4797 2.1214 16.3381 0.2731 88.6185 6.8264 43.0645 6.4974 8.6474 1.1881 2.7980 7.6881 34.7826 0.3579 1.3418 38.3574 136.6572 7.2755 44.7431 73.6359 222.6793 6.3127 64.7787 37.0093 8.0856 15.1574 68.5207 14.7325 19.6948 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