Gaussian 09 GINC-KIMIK2024 CBGUSER 000234963 EM64L-G09RevD.01 18-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 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4614.inp" -scrdir="/scratch/" chk=000234963.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 000234963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 9 8 12 5 6 7 6 17 18 19 20 8 9 10 12 11 13 12 14 15 21 16 22 16 23 24 1.7027 1.2094 1.209 1.4918 1.4908 1.4073 1.5177 1.0959 1.0929 1.094 1.0961 1.5206 1.3534 1.4917 1.4884 1.4079 1.398 1.5 1.3965 1.4022 1.0941 1.4026 1.0949 1.3948 1.0908 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 6 6 17 4 4 5 5 19 4 4 8 2 2 7 1 1 7 8 8 11 10 10 12 3 3 9 10 10 15 11 11 16 13 13 16 14 14 15 4 4 5 5 5 5 5 6 6 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 7 7 17 18 17 18 18 19 20 19 20 20 8 9 9 7 10 10 7 12 12 11 13 13 12 14 14 9 11 11 15 21 21 16 22 22 16 23 23 15 24 24 123.1013 123.2928 114.9307 120.8542 120.6674 120.5004 111.4024 120.6496 114.8796 121.0882 120.6215 111.1365 116.5121 122.9912 120.049 121.2429 123.0428 115.6828 121.7168 114.3979 123.8715 120.9443 119.0783 119.9695 121.0295 119.9041 119.0663 122.0895 122.5633 115.3414 119.9107 119.6011 120.4879 119.9655 119.4647 120.5697 120.1094 119.6713 120.219 120.1379 119.65 120.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 7 5 5 6 6 17 17 18 18 4 4 9 9 4 4 8 8 2 2 7 7 1 1 7 7 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 13 13 23 23 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 5 5 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 18 19 20 8 9 8 9 19 20 19 20 2 10 2 10 1 12 1 12 11 13 11 13 3 11 3 11 12 14 12 14 15 21 15 21 3 9 3 9 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 134.8573 -3.4264 2.2907 -135.1713 128.7984 -58.8912 53.8924 -133.7972 -147.7877 0.0124 -0.4692 147.3309 -27.4053 154.5751 160.0445 -17.9751 12.3947 -166.1751 -175.5563 5.8739 -162.417 16.5619 15.5632 -165.4579 9.2779 -169.8704 -172.058 8.7936 -1.2229 178.8367 179.8072 -0.1332 -179.3429 0.4389 -0.3538 179.428 169.7428 -11.1133 -10.3163 168.8276 0.4863 -179.4186 -179.4553 0.6398 0.4885 -179.6919 -179.2914 0.5283 -0.3533 179.7403 179.5506 -0.3559 -0.1353 179.7706 -179.9539 -0.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6161 LenP2D= 20799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00663 0.01145 0.01491 0.01689 0.01736 0.01801 0.01924 0.02050 0.02086 0.02089 0.02099 0.02104 0.02116 0.02125 0.02345 0.03320 0.04276 0.04554 0.04937 0.05011 0.09999 0.11230 0.12191 0.15871 0.15995 0.16000 0.16000 0.16052 0.18077 0.21658 0.22001 0.22682 0.24498 0.24563 0.24963 0.24996 0.25008 0.25119 0.28055 0.28668 0.29543 0.30143 0.31610 0.32190 0.32704 0.34123 0.34141 0.34254 0.34290 0.34349 0.34457 0.34699 0.34725 0.35632 0.37380 0.40546 0.41617 0.43341 0.44945 0.45690 0.45785 0.47135 0.56586 0.85475 1.00300 RFO step: Lambda=-1.44426171D-07. 1 2 3 0.00088513 0.00000103 0.00000000 0.00000671 0.00000669 0.00000669 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.42993 2.39870 2.40718 2.79177 2.78220 2.59033 2.91013 2.06732 2.07068 2.06938 2.06784 2.86677 2.63354 2.81015 2.77088 2.68728 2.67771 2.84616 2.67006 2.66418 2.06836 2.66854 2.06787 2.67785 2.06909 2.06970 2.34469 2.32212 2.02301 2.04956 2.09028 2.05992 2.01284 2.05502 2.01792 2.06911 2.08800 2.00607 2.02103 2.17145 2.08784 2.09364 2.13479 2.05474 2.08970 2.02668 2.16658 2.10741 2.08111 2.09466 2.11976 2.08899 2.07443 2.14544 2.10785 2.02989 2.09521 2.06785 2.12012 2.09652 2.06156 2.12510 2.09288 2.09532 2.09498 2.09810 2.09160 2.09348 2.17545 -0.30286 0.32214 -2.14427 2.35311 -0.87036 0.73973 -2.48373 -2.60681 0.00279 0.00446 2.61406 -0.09229 3.05550 3.12699 -0.00841 0.05416 -3.06337 3.11095 -0.00658 -3.12220 0.01997 0.01304 -3.12797 0.03955 -3.10208 -3.12531 0.01624 -0.00318 3.14158 3.13783 -0.00060 3.14121 0.00021 0.00019 -3.14081 3.13045 -0.01111 -0.01428 3.12734 0.00058 -3.14153 -3.13793 0.00315 0.00024 -3.14117 3.14122 -0.00019 -0.00015 3.14068 -3.14121 -0.00038 -0.00026 -3.14109 3.14115 0.00032 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00010 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00007 -0.00002 -0.00001 0.00003 -0.00007 -0.00001 0.00008 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00011 0.00015 -0.00029 -0.00028 -0.00025 0.00032 -0.00002 -0.00005 0.00003 -0.00004 0.00014 -0.00005 -0.00019 -0.00033 0.00004 -0.00002 -0.00005 0.00000 -0.00013 0.00001 -0.00010 0.00000 -0.00010 -0.00003 -0.00003 0.00109 0.00096 -0.00018 -0.00003 0.00003 0.00006 0.00009 -0.00013 -0.00011 -0.00010 0.00008 0.00019 0.00009 0.00028 -0.00038 -0.00016 -0.00006 0.00022 -0.00030 0.00005 0.00025 -0.00007 0.00008 -0.00001 -0.00010 -0.00005 0.00015 0.00015 -0.00019 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00006 0.00002 0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00178 -0.00166 0.00193 0.00192 0.00108 0.00102 -0.00154 -0.00159 -0.00046 -0.00007 -0.00005 0.00034 0.00108 0.00114 0.00110 0.00117 0.00004 -0.00012 0.00001 -0.00015 -0.00109 -0.00116 -0.00116 -0.00123 -0.00076 -0.00101 -0.00061 -0.00086 0.00014 0.00013 0.00022 0.00021 -0.00003 0.00006 -0.00010 -0.00002 0.00062 0.00087 0.00063 0.00087 -0.00020 -0.00019 -0.00021 -0.00019 -0.00002 0.00002 -0.00010 -0.00007 0.00009 0.00010 0.00007 0.00009 0.00002 0.00001 -0.00001 -0.00003 0.00011 -0.00002 -0.00007 0.00002 0.00001 -0.00011 0.00016 0.00003 0.00003 -0.00002 0.00001 0.00004 -0.00012 0.00007 0.00010 0.00009 0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00004 0.00000 0.00004 0.00002 0.00001 0.00028 0.00001 0.00000 0.00005 -0.00021 0.00020 -0.00001 -0.00018 -0.00003 0.00013 -0.00010 0.00010 -0.00005 0.00006 -0.00003 -0.00004 0.00008 -0.00004 -0.00006 -0.00005 0.00011 0.00006 -0.00006 -0.00001 -0.00006 0.00002 0.00004 -0.00007 0.00011 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00019 0.00012 0.00020 0.00032 0.00067 0.00025 0.00029 -0.00013 -0.00020 0.00010 -0.00025 0.00005 -0.00045 -0.00047 -0.00006 -0.00008 0.00067 0.00061 0.00024 0.00018 -0.00008 0.00012 -0.00006 0.00014 -0.00013 -0.00019 -0.00007 -0.00013 0.00011 0.00001 -0.00009 -0.00019 0.00007 -0.00003 0.00027 0.00017 -0.00008 -0.00002 0.00002 0.00008 0.00006 -0.00002 -0.00003 -0.00011 -0.00023 -0.00022 -0.00012 -0.00011 -0.00002 0.00001 0.00006 0.00009 0.00011 0.00007 0.00009 0.00006 0.00040 0.00009 0.00008 -0.00028 -0.00028 -0.00036 0.00050 0.00001 -0.00002 0.00001 -0.00003 0.00018 -0.00016 -0.00012 -0.00024 0.00013 -0.00001 -0.00003 -0.00002 -0.00007 0.00000 -0.00007 0.00000 -0.00006 -0.00001 -0.00001 0.00140 0.00100 -0.00018 0.00003 -0.00017 0.00025 0.00008 -0.00030 -0.00014 0.00002 -0.00002 0.00029 0.00003 0.00033 -0.00040 -0.00020 0.00001 0.00019 -0.00036 0.00000 0.00037 0.00000 0.00001 -0.00001 -0.00015 -0.00003 0.00018 0.00008 -0.00008 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00003 0.00004 -0.00007 0.00003 0.00006 -0.00009 -0.00160 -0.00153 0.00214 0.00224 0.00173 0.00126 -0.00123 -0.00171 -0.00066 0.00003 -0.00030 0.00038 0.00063 0.00068 0.00104 0.00109 0.00072 0.00050 0.00025 0.00003 -0.00117 -0.00105 -0.00121 -0.00110 -0.00089 -0.00120 -0.00068 -0.00099 0.00025 0.00015 0.00013 0.00003 0.00005 0.00003 0.00017 0.00015 0.00054 0.00085 0.00064 0.00095 -0.00014 -0.00020 -0.00024 -0.00030 -0.00024 -0.00020 -0.00022 -0.00018 0.00007 0.00012 0.00013 0.00018 0.00013 0.00008 0.00008 0.00003 3.43033 2.39879 2.40726 2.79148 2.78192 2.58997 2.91063 2.06733 2.07066 2.06938 2.06781 2.86695 2.63338 2.81003 2.77064 2.68741 2.67770 2.84613 2.67003 2.66410 2.06836 2.66848 2.06787 2.67779 2.06907 2.06969 2.34610 2.32312 2.02283 2.04959 2.09011 2.06017 2.01292 2.05472 2.01778 2.06913 2.08798 2.00636 2.02106 2.17178 2.08745 2.09343 2.13480 2.05493 2.08934 2.02667 2.16694 2.10742 2.08112 2.09465 2.11961 2.08896 2.07461 2.14552 2.10777 2.02990 2.09520 2.06781 2.12018 2.09651 2.06152 2.12515 2.09291 2.09536 2.09491 2.09813 2.09166 2.09339 2.17385 -0.30439 0.32428 -2.14203 2.35484 -0.86910 0.73850 -2.48544 -2.60746 0.00282 0.00416 2.61444 -0.09166 3.05617 3.12803 -0.00732 0.05488 -3.06288 3.11120 -0.00656 -3.12337 0.01892 0.01183 -3.12907 0.03866 -3.10328 -3.12599 0.01525 -0.00293 -3.14146 3.13796 -0.00057 3.14126 0.00024 0.00036 -3.14066 3.13099 -0.01026 -0.01364 3.12829 0.00044 3.14146 -3.13818 0.00284 -0.00001 -3.14137 3.14100 -0.00036 -0.00008 3.14080 -3.14108 -0.00020 -0.00013 -3.14101 3.14123 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.004425 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.581731e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 9 8 12 5 6 7 6 17 18 19 20 8 9 10 12 11 13 12 14 15 21 16 22 16 23 24 1.815 1.2693 1.2738 1.4773 1.4723 1.3707 1.54 1.094 1.0958 1.0951 1.0943 1.517 1.3936 1.4871 1.4663 1.422 1.417 1.5061 1.4129 1.4098 1.0945 1.4121 1.0943 1.4171 1.0949 1.0952 -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 = 0.0001|-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 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 5 6 4 4 6 6 17 4 4 5 5 19 4 4 8 2 2 7 1 1 7 8 8 11 10 10 12 3 3 9 10 10 15 11 11 16 13 13 16 14 14 15 4 4 5 5 5 5 5 6 6 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 7 7 17 18 17 18 18 19 20 19 20 20 8 9 9 7 10 10 7 12 12 11 13 13 12 14 14 9 11 11 15 21 21 16 22 22 16 23 23 15 24 24 134.3409 133.0474 115.9097 117.4309 119.7644 118.0246 115.327 117.7439 115.6184 118.5514 119.6338 114.9393 115.7965 124.4148 119.6246 119.9565 122.3146 117.7279 119.731 116.12 124.1357 120.7458 119.2388 120.0153 121.4532 119.6905 118.8561 122.9247 120.771 116.3043 120.047 118.4789 121.4741 120.1216 118.119 121.7595 119.9132 120.0531 120.0337 120.2125 119.8399 119.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 7 5 5 6 6 17 17 18 18 4 4 9 9 4 4 8 8 2 2 7 7 1 1 7 7 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 13 13 23 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 5 5 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 18 19 20 8 9 8 9 19 20 19 20 2 10 2 10 1 12 1 12 11 13 11 13 3 11 3 11 12 14 12 14 15 21 15 21 3 9 3 9 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 124.644 -17.3523 18.4574 -122.8574 134.8231 -49.8677 42.3835 -142.3074 -149.3592 0.1599 0.2555 149.7745 -5.2878 175.067 179.1634 -0.4818 3.1032 -175.5183 178.2443 -0.3771 -178.8889 1.1442 0.7474 -179.2195 2.2659 -177.736 -179.0673 0.9307 -0.1822 -180.001 179.7844 -0.0344 179.9782 0.0121 0.0111 -179.955 179.3614 -0.6367 -0.8183 179.1836 0.0331 180.0038 -179.7904 0.1803 0.0135 -179.9759 179.9786 -0.0109 -0.0086 179.9479 -179.9782 -0.0217 -0.0148 -179.9713 179.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033972 0.000000 2.889690 5.312992 0.000000 3.039827 2.837201 4.787424 0.000000 3.118540 3.939119 5.439296 1.491792 0.000000 4.225019 2.901268 6.012203 1.490817 1.517743 0.000000 2.674624 2.383810 3.593685 1.407330 2.549337 2.550775 0.000000 4.085502 1.209407 4.145913 2.490643 3.736142 3.137140 1.520595 0.000000 1.702693 3.564043 2.364101 2.426171 3.184296 3.684601 1.353353 2.490928 0.000000 4.573751 2.378030 3.631442 3.776836 5.043983 4.611039 2.550149 1.491652 2.876827 0.000000 4.051137 3.617447 2.379911 4.269761 5.398155 5.345749 2.900228 2.523308 2.525235 1.407926 0.000000 2.684827 4.130141 1.208981 3.801509 4.653832 5.013220 2.508450 2.948319 1.488427 2.531747 1.500049 0.000000 5.964267 2.856194 4.803124 4.897617 6.216994 5.544892 3.823766 2.491230 4.270496 1.397961 2.429601 3.811001 0.000000 5.156780 4.789440 2.843459 5.645865 6.782488 6.730282 4.290849 3.800327 3.801113 2.427520 1.396480 2.497137 2.802478 0.000000 6.762868 4.250023 5.045942 6.136092 7.453143 6.893464 4.963492 3.782822 5.128823 2.423906 2.800486 4.300378 1.402185 2.424362 0.000000 6.423988 5.041562 4.242875 6.448231 7.694684 7.400109 5.150017 4.290448 4.941560 2.799017 2.423694 3.790414 2.423615 1.402645 1.394821 0.000000 3.426270 4.866120 6.046810 2.191973 1.095915 2.280644 3.382498 4.641315 3.865871 5.904907 6.189277 5.352341 7.079350 7.546925 8.293918 8.496773 0.000000 2.869033 4.336670 5.161005 2.256552 1.092861 2.276313 2.831796 4.047591 3.148476 5.245479 5.430086 4.528828 6.488580 6.782992 7.659708 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7.514010 8.751996 8.488758 6.209605 5.381415 5.910621 3.889990 3.409626 4.657545 3.413955 2.161407 2.160375 1.090978 9.537727 8.816899 8.351910 9.115514 4.321483 2.499206 2.492786 0.000000 0.8112829 0.3989980 0.2717123 -10.00104 -9.97455 -9.96634 -9.95320 -9.95095 -9.93718 -9.93641 -9.92920 -9.92862 -9.92822 -9.92554 -9.19832 -7.02363 -7.01059 -7.00908 -1.01052 -0.99498 -0.92851 -0.83694 -0.81518 -0.75580 -0.71640 -0.71045 -0.65283 -0.61787 -0.58958 -0.57642 -0.56019 -0.53488 -0.50294 -0.49729 -0.46437 -0.45848 -0.44240 -0.42482 -0.41582 -0.40705 -0.40263 -0.39032 -0.38385 -0.38008 -0.35300 -0.35097 -0.34338 -0.33546 -0.33219 -0.32531 -0.32344 -0.28269 -0.27510 -0.25752 -0.25230 -0.23489 -0.21946 -0.20606 -0.13744 -0.07949 -0.05235 -0.01714 0.02453 0.02833 0.04502 0.06175 0.08696 0.09239 0.09899 0.11624 0.12054 0.12840 0.13538 0.14412 0.17187 0.18168 0.18766 0.19778 0.20921 0.21374 0.22109 0.22494 0.23982 0.24338 0.24661 0.26336 0.26492 0.26840 0.28197 0.28430 0.29508 0.30053 0.31195 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97451 1.00939 1.09276 0.91468 1.79420 1.79315 1.80160 0.22726 0.22736 0.22745 0.82307 0.80978 0.90846 0.71834 0.69905 0.93632 1.13244 0.85919 0.97413 0.84914 1.33725 1.10096 0.96604 0.39328 0.20251 0.32774 1.13245 0.85919 0.97574 0.84125 1.33897 1.10024 0.96347 0.40756 0.19504 0.33174 1.15956 0.83055 0.85439 0.82164 0.90051 0.97915 1.09611 -0.01236 0.15740 0.35821 1.17429 0.81430 0.75145 0.61064 0.82276 0.89479 0.92717 0.12059 0.11279 0.20104 1.17430 0.81429 0.75366 0.60494 0.85078 0.86219 0.92946 0.13418 0.06990 0.20302 1.17437 0.81383 0.76389 0.32118 0.85186 0.93379 0.79787 -0.05590 -0.27604 0.17845 1.17450 0.81363 0.78913 0.36951 0.94137 0.86514 0.71004 0.19360 0.12554 0.16190 1.17429 0.81375 0.73531 0.76732 0.86373 0.88732 0.87508 0.19628 0.05721 0.29580 1.17430 0.81373 0.75364 0.45497 0.91021 0.93244 0.79127 -0.10016 -0.26395 0.22190 1.17432 0.81373 0.75498 0.46791 0.92692 0.91743 0.77962 -0.04192 -0.27656 0.21128 1.17446 0.81370 0.78722 0.27850 0.92575 0.88345 0.72470 0.13496 0.08341 0.15763 1.17436 0.81397 0.75572 0.54981 0.92199 0.96272 0.73786 0.04381 0.20096 0.21448 1.17436 0.81397 0.75552 0.55229 0.91867 0.96779 0.73734 0.04335 0.19344 0.21349 1.17439 0.81411 0.75758 0.52224 0.93479 0.93604 0.74731 0.07489 0.03272 0.23344 1.17440 0.81410 0.75841 0.52482 0.94927 0.92446 0.74126 0.14826 -0.04183 0.23097 0.51310 0.23788 0.51177 0.23096 0.50976 0.22514 0.51344 0.24181 0.51201 0.20420 0.51042 0.20079 0.51695 0.23959 0.51686 0.23888 -0.1273 -2.5972 -0.1196 2.6031 -73.3517 -109.0039 -99.8831 0.7045 -4.2861 0.5793 20.7279 -14.9244 -5.8035 0.7045 -4.2861 0.5793 -46.9578 -72.7747 33.5176 -17.4932 -26.5781 11.2331 -4.1999 -11.5989 24.8954 -0.5497 -2859.1736 -1667.9241 -152.0770 -86.0444 28.5032 -52.2184 8.6263 45.9829 3.2907 -733.4520 -613.9420 -289.3985 -6.6433 11.1954 -30.6655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198418 0.000000 3.010814 5.510725 0.000000 3.101442 2.752760 4.853154 0.000000 3.271303 3.991294 5.636480 1.477339 0.000000 4.377457 2.901299 6.185946 1.472277 1.539974 0.000000 2.783053 2.415715 3.686172 1.370744 2.625300 2.608004 0.000000 4.200219 1.269338 4.241868 2.447483 3.794910 3.173149 1.517028 0.000000 1.815041 3.661356 2.408950 2.445485 3.324799 3.800514 1.393611 2.516672 0.000000 4.713429 2.416749 3.705933 3.789882 5.107052 4.636969 2.571377 1.487066 2.899720 0.000000 4.180580 3.692335 2.419526 4.288234 5.480787 5.393806 2.922431 2.528983 2.525004 1.422047 0.000000 2.790647 4.237032 1.273824 3.799357 4.763482 5.094683 2.526956 2.968187 1.466284 2.554561 1.506122 0.000000 6.130180 2.862518 4.877833 4.950268 6.282499 5.565430 3.869844 2.505530 4.316623 1.416982 2.458863 3.849221 0.000000 5.303321 4.866520 2.843366 5.700729 6.879421 6.787117 4.335098 3.818913 3.816431 2.451331 1.412933 2.513727 2.830713 0.000000 6.940024 4.271435 5.097514 6.211147 7.530375 6.922029 5.019938 3.802419 5.175371 2.448666 2.834268 4.340164 1.409822 2.452769 0.000000 6.588754 5.097447 4.255119 6.523856 7.785764 7.446411 5.205156 4.312964 4.973022 2.825987 2.448075 3.816824 2.447079 1.412133 1.417056 0.000000 3.485460 4.817249 6.167914 2.188997 1.093978 2.289322 3.393243 4.633207 3.934753 5.936530 6.239029 5.400655 7.135671 7.630918 8.376227 8.590657 0.000000 3.160835 4.478477 5.479258 2.207873 1.095755 2.271097 2.954911 4.148788 3.378878 5.313417 5.537693 4.725370 6.521389 6.881231 7.691516 7.845499 1.850152 0.000000 4.918228 2.740955 6.400363 2.206317 2.276552 1.095067 2.934975 3.162400 4.139369 4.541138 5.398981 5.277734 5.326391 6.732128 6.672398 7.279231 3.192571 2.578208 0.000000 5.153116 3.224140 7.006954 2.181317 2.288088 1.094255 3.368993 3.751493 4.609430 5.236832 6.107319 5.892118 6.035513 7.487637 7.427223 8.060635 2.624124 3.188838 1.845833 0.000000 6.724544 2.520757 5.832199 5.042028 6.353249 5.396453 4.192116 2.686288 4.927676 2.164466 3.440190 4.716963 1.094531 3.924963 2.190190 3.449406 7.209031 6.677760 5.082312 5.727242 0.000000 5.333471 5.814531 2.481447 6.291419 7.367401 7.474248 4.932811 4.683633 4.130416 3.431454 2.156664 2.679031 3.924682 1.094270 3.455482 2.195051 8.057282 7.288893 7.474702 8.222176 5.018708 0.000000 8.020670 4.935645 6.168746 7.121237 8.446834 7.715678 5.996598 4.679443 6.243533 3.441491 3.929176 5.435020 2.175441 3.443887 1.094913 2.181747 9.304346 8.631592 7.403152 8.149705 2.529667 4.363434 0.000000 7.478019 6.171337 4.908690 7.601546 8.848635 8.538210 6.271062 5.408195 5.945723 3.921227 3.439001 4.688258 3.438821 2.175502 2.181091 1.095241 9.645578 8.874777 8.356258 9.155380 4.357605 2.533151 2.511823 0.000000 0.7713316 0.3900144 0.2613916 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6140 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.06701145648 -1125.91493032167 0.152081134802 -1126.23933572729 -0.324405405611 -1126.27816201694 -0.038826289653 -1126.30142685649 -0.023264839550 -1126.31553826704 -0.014111410551 -1126.31707872481 -0.001540457765 -1126.31731456085 -0.000235836043 -1126.31732852797 -0.000013967125 -1126.31733095583 -0.000002427858 -1126.31739470933 -0.000063753501 -1126.31739458216 0.000000127167 -1126.31739478879 -0.000000206621 -1126.31739489003 -0.000000101244 -1126.31739492794 -0.000000037911 -1126.31739493064 -0.000000002704 -1126.31739493074 -0.000000000096 -1126.31739493080 -0.000000000054 -1126.31739493079 0.000000000003 -1126.31739493 19 1.122814542866e+03 -4.930082230135e+03 1.539497163340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00729067e-02 -1.02181108e+00 -4.70722806e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037681308 0.040012082 0.005547603 0.019500687 -0.078432178 -0.015953490 -0.020356740 0.083082726 -0.012006844 -0.012552405 0.002045250 -0.015910854 0.015651694 0.003990750 0.003874444 0.006748214 -0.013728655 0.001217683 0.009540117 -0.029534480 0.013930391 -0.015775549 0.077568687 0.016813366 -0.039270330 -0.004319542 -0.005918977 0.007537127 -0.002807480 -0.001029523 0.007047735 0.005062737 0.000193797 0.017935971 -0.079624871 0.009137051 -0.003001340 -0.012115487 -0.000372645 -0.007967576 0.010253967 -0.000280427 -0.003847089 -0.013449835 0.000951460 -0.009014188 0.009812286 0.000424033 -0.000507011 -0.003417471 0.001324560 -0.006104025 -0.002183608 -0.002939782 -0.002999884 0.005898539 -0.001199705 0.001654705 0.003109335 0.002073714 0.001411827 -0.000103384 -0.000344502 0.001797767 0.000111554 -0.000345445 -0.002320168 -0.001844372 0.000460166 -0.002790847 0.000613451 0.000353925 0.083082726 0.022130208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.34074050136 -1126.34075364510 -0.000013143739 -1126.34075143721 0.000002207891 -1126.34075397206 -0.000002534853 -1126.34075399960 -0.000000027536 -1126.34075404979 -0.000000050193 -1126.34075406394 -0.000000014152 -1126.34075406431 -0.000000000363 -1126.34075406434 -0.000000000031 -1126.34075406434 -0.000000000003 -1126.34075406 10 1.121915008560e+03 -4.893275100659e+03 1.521716708647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97482 1.00988 1.09311 0.91981 1.79264 1.79254 1.80202 0.22789 0.22792 0.22781 0.79690 0.79551 0.90921 0.74423 0.74206 0.96377 1.13255 0.85912 0.97716 0.87386 1.33192 1.07096 0.95660 0.40855 0.22336 0.35249 1.13256 0.85911 0.97931 0.86887 1.33035 1.06216 0.96104 0.42108 0.22393 0.35373 1.15927 0.83093 0.83185 0.74822 0.93821 0.99213 1.12269 -0.01208 0.15934 0.36243 1.17433 0.81430 0.75429 0.60812 0.81689 0.88662 0.92928 0.11794 0.11206 0.19987 1.17433 0.81429 0.75662 0.59824 0.84990 0.84613 0.93585 0.13504 0.06055 0.20748 1.17438 0.81388 0.76516 0.33540 0.84764 0.92908 0.79820 -0.03887 -0.33925 0.19416 1.17457 0.81364 0.78800 0.39566 0.93302 0.85759 0.69222 0.22207 0.09885 0.18639 1.17442 0.81380 0.72772 0.81593 0.83474 0.84162 0.87748 0.19691 0.04846 0.28298 1.17432 0.81376 0.75147 0.47548 0.90308 0.92565 0.79202 -0.12190 -0.28196 0.23337 1.17436 0.81374 0.75465 0.48889 0.92247 0.90994 0.77006 -0.03829 -0.29785 0.21899 1.17452 0.81376 0.78409 0.30886 0.91417 0.87076 0.72023 0.14637 0.05924 0.18271 1.17439 0.81399 0.75655 0.55908 0.91943 0.96030 0.72791 0.04764 0.19715 0.21469 1.17439 0.81398 0.75625 0.56145 0.91135 0.96912 0.72991 0.04641 0.19146 0.21406 1.17442 0.81413 0.75690 0.53540 0.93261 0.92766 0.74219 0.07129 0.03562 0.23867 1.17444 0.81412 0.75880 0.53807 0.94820 0.91608 0.73131 0.14459 -0.04023 0.23663 0.51259 0.23132 0.51110 0.23110 0.51115 0.22882 0.51263 0.23422 0.51048 0.20045 0.50887 0.19556 0.51473 0.24380 0.51464 0.24349 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 Cl O O N C C C C C C C C C C C C H H H H H H H H 0.012038 -0.186572 -0.192134 -0.132985 -0.413715 -0.378431 0.520216 -0.162017 -0.614057 0.334711 0.283040 0.025279 -0.371142 -0.368375 -0.228882 -0.222003 0.256083 0.257794 0.260026 0.253149 0.289070 0.295568 0.241472 0.241867 0.00000 1.62976162e-01 -1.36560337e+00 -4.57281591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4142 -3.4710 -1.1623 3.6838 -70.6339 -112.5711 -98.8650 -0.1534 -3.4783 1.1757 23.3894 -18.5478 -4.8417 -0.1534 -3.4783 1.1757 -41.8283 -86.5780 18.3014 -18.7351 -34.6982 -0.6434 -1.7204 -15.4653 7.5033 0.9448 -2867.2680 -1805.2929 -132.9953 -106.9930 51.2997 -56.5339 4.3317 43.0864 -3.0355 -766.4512 -620.6120 -297.3551 -9.0892 15.1351 -38.3078 0 -1126.3407541 5.974E-9 4.689E-5 17.3894608,-13.789807,-3.5996538,-0.1140816,-2.5860357,0.8741222 C01 [X(C12H8Cl1N1O2)] 0.1629762 -1.3656034 -0.4572816 @ 0.000052528 0.000034873 -0.000011659 0.000013087 -0.000016849 0.000007846 -0.000010292 -0.000018322 0.000002283 -0.000001050 0.000016669 -0.000020547 0.000038116 0.000079749 -0.000055207 0.000016492 -0.000122091 -0.000006148 0.000154450 0.000099695 -0.000031009 -0.000096162 0.000046229 0.000005053 -0.000152103 -0.000178520 0.000016860 0.000032663 -0.000060539 -0.000005036 -0.000035130 0.000075033 -0.000005775 0.000037134 0.000009875 0.000038838 -0.000021783 0.000006281 -0.000006362 -0.000018918 -0.000043277 -0.000005874 0.000021422 0.000012548 -0.000002776 0.000021772 -0.000013992 0.000008128 -0.000019731 0.000005959 0.000024464 -0.000003936 0.000029915 0.000016814 -0.000024007 0.000029457 0.000000080 -0.000014728 0.000035896 0.000016774 0.000008201 -0.000001609 0.000002274 -0.000002092 -0.000005670 0.000013042 0.000003079 -0.000001046 -0.000004695 0.000000987 -0.000020267 0.000002632 225.5868999999999 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000234963 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5246.inp" -scrdir="/scratch/" chk=000234963-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 000234963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000277 0.000062 0.011009 0.003475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.755779e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.3026077336 184 428 184 60 60 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 24 24 24 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198418 0.000000 3.010814 5.510725 0.000000 3.101442 2.752761 4.853154 0.000000 3.271303 3.991295 5.636480 1.477340 0.000000 4.377458 2.901299 6.185946 1.472278 1.539975 0.000000 2.783053 2.415716 3.686171 1.370744 2.625300 2.608004 0.000000 4.200219 1.269338 4.241868 2.447483 3.794911 3.173148 1.517028 0.000000 1.815041 3.661356 2.408950 2.445485 3.324799 3.800514 1.393610 2.516672 0.000000 4.713429 2.416749 3.705933 3.789881 5.107053 4.636969 2.571377 1.487066 2.899720 0.000000 4.180580 3.692335 2.419526 4.288234 5.480787 5.393807 2.922431 2.528984 2.525004 1.422047 0.000000 2.790647 4.237031 1.273824 3.799356 4.763482 5.094683 2.526955 2.968187 1.466285 2.554561 1.506121 0.000000 6.130181 2.862518 4.877834 4.950268 6.282500 5.565430 3.869845 2.505531 4.316624 1.416983 2.458863 3.849221 0.000000 5.303320 4.866520 2.843365 5.700729 6.879421 6.787117 4.335098 3.818913 3.816431 2.451331 1.412932 2.513726 2.830713 0.000000 6.940024 4.271435 5.097514 6.211147 7.530376 6.922029 5.019938 3.802419 5.175371 2.448666 2.834269 4.340164 1.409822 2.452770 0.000000 6.588754 5.097447 4.255119 6.523856 7.785765 7.446410 5.205156 4.312964 4.973022 2.825987 2.448075 3.816824 2.447079 1.412133 1.417056 0.000000 3.485460 4.817248 6.167914 2.188996 1.093978 2.289322 3.393242 4.633207 3.934753 5.936529 6.239029 5.400655 7.135670 7.630917 8.376226 8.590656 0.000000 3.160835 4.478476 5.479258 2.207873 1.095754 2.271097 2.954911 4.148787 3.378877 5.313417 5.537694 4.725370 6.521389 6.881231 7.691515 7.845499 1.850152 0.000000 4.918228 2.740956 6.400363 2.206318 2.276553 1.095067 2.934975 3.162400 4.139369 4.541138 5.398982 5.277735 5.326392 6.732128 6.672398 7.279232 3.192570 2.578208 0.000000 5.153116 3.224139 7.006954 2.181318 2.288089 1.094255 3.368993 3.751492 4.609429 5.236831 6.107319 5.892117 6.035513 7.487637 7.427222 8.060635 2.624123 3.188837 1.845833 0.000000 6.724544 2.520756 5.832199 5.042028 6.353249 5.396452 4.192116 2.686288 4.927676 2.164465 3.440190 4.716962 1.094530 3.924963 2.190191 3.449406 7.209030 6.677760 5.082312 5.727242 0.000000 5.333470 5.814531 2.481447 6.291418 7.367401 7.474248 4.932811 4.683633 4.130417 3.431454 2.156663 2.679031 3.924682 1.094269 3.455482 2.195050 8.057282 7.288893 7.474702 8.222175 5.018707 0.000000 8.020670 4.935645 6.168746 7.121236 8.446835 7.715678 5.996598 4.679443 6.243533 3.441491 3.929176 5.435020 2.175441 3.443887 1.094913 2.181747 9.304345 8.631591 7.403152 8.149704 2.529666 4.363434 0.000000 7.478019 6.171337 4.908690 7.601545 8.848635 8.538210 6.271062 5.408195 5.945724 3.921227 3.439000 4.688258 3.438821 2.175502 2.181091 1.095241 9.645577 8.874777 8.356259 9.155379 4.357605 2.533151 2.511823 0.000000 C12H8ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:16,15,14,13,5,6,11,10,9,7,12,8,1,4,3,2/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24ClO1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4s5;s4;s2s7;s1s7;s8;s10;s3s9s11;s10;s11;s13;s14s15;s5;s5;s6;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7713316 0.3900144 0.2613916 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= 6786 NPrTT= 34812 LenC2= 6140 LenP2D= 20643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.09790466721 -1125.43890184064 0.659002826570 -1125.92930888794 -0.490407047299 -1125.74211666311 0.187192224834 -1126.33012715375 -0.588010490640 -1126.32874630963 0.001380844120 -1126.33713026853 -0.008383958902 -1126.34027695687 -0.003146688336 -1126.34042742183 -0.000150464965 -1126.34046150475 -0.000034082915 -1126.34046962094 -0.000008116197 -1126.34047101341 -0.000001392471 -1126.34072391905 -0.000252905636 -1126.34072412365 -0.000000204595 -1126.34072376530 0.000000358347 -1126.34072415245 -0.000000387150 -1126.34072420194 -0.000000049491 -1126.34072420531 -0.000000003371 -1126.34072420569 -0.000000000381 -1126.34072420575 -0.000000000058 -1126.34072420574 0.000000000008 -1126.34072420573 0.000000000008 -1126.34072421 22 1.121915244288e+03 -4.893275583031e+03 1.521717006804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021777. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.92D-15 1.33D-09 XBig12= 1.20D+03 2.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 3.61D+02 3.27D+00. 72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 1.91D+00 2.52D-01. 72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 1.46D-03 4.13D-03. 65 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 3.63D-07 5.21D-05. 14 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 3.99D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 6.03D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.810 13.214 193.030 3.094 3.488 64.123 447.520 98.553 633.967 18.936 30.158 101.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.700S 2017-12-18T02:53:30.000+01:00 -100.71076 -18.78100 -18.75775 -14.05889 -10.01855 -9.99967 -9.99126 -9.97471 -9.96575 -9.96389 -9.94314 -9.94255 -9.93392 -9.93255 -9.93176 -9.92765 -9.18945 -7.01540 -7.00176 -7.00073 -0.97815 -0.95140 -0.93592 -0.81648 -0.80235 -0.75437 -0.72188 -0.70747 -0.66106 -0.62259 -0.59665 -0.57645 -0.56031 -0.53328 -0.50524 -0.49742 -0.47415 -0.46084 -0.43905 -0.42074 -0.40696 -0.40261 -0.39729 -0.38174 -0.37069 -0.36812 -0.36116 -0.34932 -0.34653 -0.33675 -0.33568 -0.32238 -0.31049 -0.28319 -0.27089 -0.25544 -0.24938 -0.23350 -0.21378 -0.20511 -0.14783 -0.08158 -0.05788 -0.02274 -0.01331 0.02442 0.03370 0.05733 0.07944 0.08507 0.09485 0.11684 0.11834 0.12322 0.14027 0.14235 0.16800 0.17213 0.18550 0.19025 0.19580 0.20298 0.21817 0.22336 0.23489 0.24232 0.24504 0.25487 0.25671 0.26278 0.28185 0.28429 0.28974 0.29890 0.30599 0.31488 0.32312 0.33464 0.34315 0.34822 0.35093 0.35294 0.36272 0.37174 0.37516 0.38136 0.39863 0.40172 0.40697 0.41404 0.42481 0.43154 0.44920 0.47600 0.47736 0.48316 0.49524 0.49995 0.53025 0.53720 0.54979 0.56683 0.57146 0.58943 0.60558 0.62688 0.65152 0.67471 0.67901 0.70247 0.72981 0.73576 0.76234 0.78969 0.79179 0.82705 0.83855 0.84974 0.87412 0.88768 0.90725 0.92407 0.95275 0.96266 0.97425 0.99669 1.02048 1.03010 1.04889 1.08007 1.08547 1.09593 1.11868 1.13165 1.16434 1.18386 1.20321 1.23678 1.24119 1.29582 1.41633 1.46511 1.64715 1.72793 5.87926 5.90985 5.94623 8.83168 22.21755 22.44175 22.44492 22.53405 22.55286 22.55814 22.57882 22.61437 22.67200 22.69562 22.72339 22.76747 31.49200 41.52307 41.56016 217.73626 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 Cl O O N C C C C C C C C C C C C H H H H H H H H 0.012092 -0.186558 -0.192172 -0.132911 -0.413894 -0.378413 0.520062 -0.162175 -0.613893 0.334542 0.283340 0.025277 -0.371007 -0.368488 -0.228849 -0.222007 0.256102 0.257853 0.260033 0.253153 0.289039 0.295566 0.241453 0.241856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C C C C C C C C C 0.012092 -0.186558 -0.192172 -0.132911 0.100062 0.134772 0.520062 -0.162175 -0.613893 0.334542 0.283340 0.025277 -0.081969 -0.072922 0.012604 0.019849 0.00000 -3.88270010e-02 -1.38221086e+00 4.34049470e-01 2.35809647e+02 1.32143126e+01 1.93029682e+02 3.09387041e+00 3.48839593e+00 6.41229698e+01 -4.9380 -0.0011 0.0009 0.0011 4.5563 6.0863 49.6978 64.5819 117.1180 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 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 49.6813 64.5721 117.1156 125.8783 143.0772 148.2735 188.4630 199.6469 272.5353 284.3646 313.7598 338.6134 372.0466 404.0322 419.5980 440.8416 469.3570 538.9309 544.3425 631.4917 685.1603 693.8455 724.5184 772.9390 785.9353 803.3498 813.9510 839.9248 851.5508 932.2954 938.1769 983.8377 995.3904 1000.4139 1013.5320 1031.7707 1082.5784 1092.3073 1110.6514 1114.5552 1129.9283 1137.1574 1159.4077 1172.5925 1244.6607 1273.8156 1290.8355 1399.7536 1418.6735 1438.9140 1461.4397 1470.0787 1481.2301 1527.4084 1551.4762 1582.8970 1601.6788 1610.3960 3086.1026 3094.0412 3138.5096 3153.0328 3163.8858 3173.4632 3189.9777 3205.5112 5.6996 9.8105 2.4392 4.8217 4.9430 4.8282 5.1917 10.4894 7.1751 7.1292 11.2040 6.9840 11.2433 6.0413 3.7390 4.9137 12.0427 7.5523 6.4494 7.0608 4.5521 7.6204 2.9685 4.9914 1.0784 1.7334 6.9504 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