Gaussian 09 GINC-KIMIK2021 CBGUSER 000247737 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15426.inp" -scrdir="/scratch/" chk=000247737.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 000247737 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 18 18 18 8 18 12 16 17 5 6 7 11 17 9 19 10 20 9 10 21 22 12 23 13 14 24 15 25 16 26 27 28 29 30 1.3741 1.449 1.3641 1.3568 1.1559 1.4791 1.4095 1.4027 1.3454 1.44 1.3878 1.0907 1.3966 1.0924 1.4124 1.4012 1.088 1.0851 1.4754 1.0957 1.4097 1.3971 1.0868 1.3975 1.0903 1.4053 1.087 1.0972 1.0938 1.0937 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 5 5 6 4 4 11 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 5 5 12 2 2 11 12 12 14 13 13 15 14 14 16 2 2 15 1 1 1 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 18 16 6 7 7 11 17 17 9 19 19 10 20 20 9 10 10 8 21 21 8 22 22 12 23 23 11 13 13 14 24 24 15 25 25 16 26 26 15 27 27 28 29 30 29 30 30 117.9933 118.1187 120.1043 120.079 119.8165 122.4901 114.9332 122.5737 120.4847 119.763 119.7504 120.7028 119.8407 119.456 112.6149 125.6533 121.7319 118.7353 121.8355 119.4288 118.5272 119.8446 121.628 124.9521 120.6754 114.3681 117.2 122.4156 120.3758 118.5441 120.6065 120.847 119.572 120.1336 120.2944 118.5722 120.9498 120.4779 122.7751 115.7822 121.4426 110.3363 110.3317 101.691 112.052 110.9724 111.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 3 3 17 17 5 5 2 2 -1 -2 181.1282 estimate D2E/DX2|estimate D2E/DX2 180.1516 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 18 18 8 8 8 16 16 12 12 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 19 19 4 4 20 20 1 1 10 10 1 1 9 9 5 5 23 23 2 2 11 11 12 12 24 24 13 13 25 25 14 14 26 26 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 18 18 18 12 12 16 16 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 10 28 29 30 11 13 15 27 11 17 11 17 9 19 9 19 10 20 10 20 12 23 12 23 8 21 8 21 8 22 8 22 6 21 6 21 7 22 7 22 2 13 2 13 14 24 14 24 15 25 15 25 16 26 16 26 2 27 2 27 -179.3024 0.7264 61.8606 -62.4962 179.6673 179.3848 0.444 -0.0801 179.7786 -51.7607 127.6177 128.0627 -52.5589 179.523 -0.98 -0.3009 179.1961 -179.3254 0.4233 0.4985 -179.7527 -179.8034 -0.6023 0.8655 -179.9334 -0.0207 179.7825 -179.5178 0.2854 -0.3639 179.7873 179.8863 0.0376 -179.8177 0.3742 0.1548 -179.6533 -179.9949 -0.149 0.0363 179.8822 53.9632 -127.0732 -125.2825 53.6811 -0.605 179.9486 -179.5131 1.0406 0.3939 -179.5821 179.8389 -0.1371 -0.0558 -179.9184 179.9202 0.0575 -0.1101 -179.961 179.7532 -0.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7507 LenP2D= 24688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.50D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.01032 0.01047 0.01700 0.01722 0.01881 0.01975 0.02003 0.02013 0.02030 0.02048 0.02054 0.02059 0.02075 0.02087 0.02092 0.02101 0.02104 0.02108 0.02123 0.02144 0.02183 0.02481 0.02785 0.06682 0.08259 0.09959 0.10609 0.15218 0.15817 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16035 0.16073 0.16572 0.21954 0.22017 0.22115 0.22396 0.23087 0.23648 0.24084 0.24618 0.25009 0.25323 0.25561 0.28689 0.32084 0.33790 0.33882 0.33998 0.34181 0.34360 0.34386 0.34580 0.34776 0.34841 0.35002 0.35173 0.35192 0.35438 0.37572 0.38817 0.40322 0.40926 0.40998 0.42335 0.43700 0.44291 0.44771 0.44851 0.45659 0.45837 0.47893 0.50869 0.51245 0.52553 0.55220 1.16604 RFO step: Lambda=-8.05201101D-07. 1 2 3 0.00166098 0.00000128 0.00000000 0.00000084 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.64252 2.77245 2.60111 2.56383 2.26205 2.81680 2.69946 2.68647 2.61304 2.73442 2.64675 2.06905 2.66350 2.06953 2.68401 2.67685 2.06742 2.06678 2.76336 2.07179 2.69667 2.66316 2.07062 2.67303 2.06934 2.67907 2.06784 2.07165 2.09171 2.09175 2.07779 2.05453 2.06658 2.12811 2.10605 2.04902 2.14538 2.00970 2.12797 2.11952 2.10201 2.06133 2.12657 2.08341 2.07319 2.01348 2.18151 2.08816 2.09633 2.11779 2.06898 2.08655 2.07972 2.11691 2.23673 2.04930 1.99708 2.07396 2.12033 2.08890 2.08384 2.09217 2.10718 2.07643 2.10147 2.10528 2.06314 2.11979 2.10026 2.15605 2.01950 2.10764 1.94077 1.94040 1.83425 1.91519 1.91590 1.91586 3.29280 3.13506 -3.12745 0.00540 1.06419 -1.07538 3.13612 3.13998 -0.00283 0.00208 -3.14049 -0.25087 2.90762 2.89395 -0.23075 3.12589 -0.04385 -0.01882 3.09462 -3.12407 0.01127 0.02060 -3.12724 3.11664 -0.03916 -0.04297 3.08441 0.00435 3.13218 -3.10972 0.01810 -0.00782 3.13596 3.13999 0.00059 -3.14072 0.01426 0.00911 -3.11910 -3.13992 -0.00056 -0.00741 3.13194 -0.03490 3.10789 3.12056 -0.01985 0.00182 3.14143 -3.14100 -0.00138 0.00002 3.14124 -3.13957 0.00165 -0.00076 -3.14089 3.14121 0.00108 -0.00029 -3.14085 3.13986 -0.00071 -0.00023 -0.00007 -0.00010 0.00014 0.00003 0.00023 0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00003 -0.00005 -0.00011 0.00001 0.00004 -0.00003 -0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00036 -0.00008 0.00010 -0.00005 -0.00004 0.00015 -0.00005 -0.00010 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00010 -0.00015 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00010 -0.00009 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 0.00000 0.00005 0.00004 0.00008 0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00011 0.00009 -0.00002 0.00004 0.00015 0.00014 0.00012 0.00017 0.00008 0.00004 -0.00003 0.00000 -0.00002 -0.00005 -0.00009 -0.00002 0.00001 -0.00033 -0.00009 0.00012 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00036 0.00009 0.00023 -0.00005 -0.00018 0.00002 0.00008 -0.00011 0.00009 0.00005 -0.00015 0.00010 -0.00008 -0.00002 0.00009 -0.00018 0.00010 -0.00007 -0.00001 0.00007 -0.00004 0.00010 -0.00005 -0.00012 0.00002 0.00010 -0.00011 -0.00013 0.00024 0.00005 -0.00009 0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00004 -0.00003 0.00006 0.00008 0.00005 -0.00005 -0.00005 -0.00002 -0.00001 0.00058 -0.00001 0.00015 0.00016 -0.00018 -0.00021 -0.00019 0.00012 0.00008 0.00009 0.00017 -0.00078 -0.00022 -0.00106 -0.00050 -0.00042 -0.00081 -0.00015 -0.00054 0.00033 0.00056 0.00006 0.00029 0.00048 0.00053 -0.00011 -0.00007 -0.00001 -0.00004 0.00037 0.00034 0.00019 0.00007 -0.00004 -0.00016 0.00027 0.00029 0.00027 0.00029 -0.00036 -0.00023 -0.00035 -0.00023 0.00141 0.00145 0.00137 0.00141 -0.00013 -0.00024 -0.00017 -0.00027 0.00002 -0.00013 0.00012 -0.00003 0.00014 0.00006 0.00028 0.00021 -0.00020 -0.00028 -0.00013 -0.00021 -0.00043 0.00000 -0.00029 0.00029 0.00001 0.00035 -0.00012 -0.00010 -0.00022 -0.00018 -0.00004 -0.00009 -0.00002 -0.00006 -0.00006 -0.00007 0.00005 0.00010 0.00034 0.00003 -0.00028 0.00012 -0.00005 0.00001 -0.00001 -0.00011 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00076 -0.00043 -0.00014 -0.00002 0.00016 0.00034 -0.00019 -0.00016 -0.00012 -0.00010 0.00021 -0.00007 0.00017 -0.00010 0.00025 -0.00028 0.00003 0.00004 0.00014 -0.00018 -0.00002 0.00017 -0.00015 -0.00006 0.00020 -0.00015 0.00007 0.00054 -0.00060 -0.00016 0.00023 -0.00007 -0.00012 -0.00006 0.00018 0.00009 -0.00003 -0.00006 0.00009 0.00004 -0.00014 -0.00021 -0.00011 -0.00019 -0.00001 0.00029 0.00025 0.00056 0.00058 -0.00088 -0.00096 0.00046 0.00071 0.00058 -0.00027 0.00009 -0.00022 -0.00038 -0.00079 -0.00009 -0.00062 0.00008 0.00058 0.00047 0.00042 0.00030 -0.00050 -0.00077 -0.00034 -0.00061 0.00012 0.00005 -0.00063 -0.00070 0.00001 -0.00036 0.00013 -0.00025 -0.00016 -0.00032 0.00010 -0.00006 -0.00061 -0.00025 -0.00053 -0.00017 0.00069 0.00085 0.00060 0.00076 -0.00097 -0.00132 -0.00089 -0.00125 0.00006 0.00033 0.00042 0.00069 -0.00009 0.00006 -0.00036 -0.00021 -0.00002 -0.00052 -0.00017 -0.00068 0.00018 0.00035 0.00068 0.00085 -0.00036 -0.00011 -0.00020 0.00027 0.00005 0.00050 0.00003 0.00001 -0.00005 -0.00010 0.00000 -0.00012 -0.00002 -0.00008 -0.00011 -0.00016 0.00003 0.00011 0.00001 -0.00006 -0.00016 0.00010 -0.00006 0.00003 -0.00001 -0.00011 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00113 -0.00034 0.00009 -0.00006 -0.00002 0.00036 -0.00011 -0.00027 -0.00003 -0.00005 0.00006 0.00003 0.00009 -0.00012 0.00034 -0.00047 0.00013 -0.00003 0.00013 -0.00011 -0.00007 0.00027 -0.00020 -0.00017 0.00022 -0.00005 -0.00004 0.00041 -0.00037 -0.00011 0.00014 -0.00003 -0.00013 -0.00001 0.00014 0.00012 -0.00002 -0.00010 0.00006 0.00002 -0.00008 -0.00013 -0.00006 -0.00025 -0.00006 0.00027 0.00023 0.00115 0.00057 -0.00072 -0.00081 0.00028 0.00050 0.00039 -0.00015 0.00017 -0.00013 -0.00021 -0.00157 -0.00031 -0.00168 -0.00042 0.00016 -0.00035 0.00027 -0.00024 -0.00018 -0.00021 -0.00029 -0.00032 0.00061 0.00057 -0.00074 -0.00077 0.00000 -0.00040 0.00050 0.00010 0.00003 -0.00025 0.00006 -0.00022 -0.00034 0.00004 -0.00026 0.00012 0.00033 0.00062 0.00025 0.00053 0.00044 0.00013 0.00048 0.00016 -0.00008 0.00009 0.00025 0.00042 -0.00007 -0.00006 -0.00024 -0.00023 0.00012 -0.00046 0.00011 -0.00047 -0.00002 0.00007 0.00055 0.00064 2.64215 2.77234 2.60091 2.56410 2.26210 2.81729 2.69949 2.68648 2.61299 2.73432 2.64675 2.06893 2.66348 2.06944 2.68390 2.67669 2.06745 2.06689 2.76338 2.07173 2.69651 2.66326 2.07056 2.67306 2.06932 2.67896 2.06782 2.07165 2.09173 2.09176 2.07774 2.05340 2.06624 2.12820 2.10599 2.04900 2.14574 2.00959 2.12771 2.11949 2.10196 2.06139 2.12660 2.08350 2.07307 2.01382 2.18104 2.08829 2.09630 2.11792 2.06887 2.08649 2.07999 2.11671 2.23656 2.04952 1.99703 2.07392 2.12074 2.08853 2.08372 2.09231 2.10715 2.07630 2.10147 2.10542 2.06325 2.11977 2.10016 2.15611 2.01951 2.10756 1.94064 1.94034 1.83400 1.91512 1.91617 1.91610 3.29394 3.13563 -3.12818 0.00459 1.06447 -1.07488 3.13651 3.13983 -0.00266 0.00195 -3.14070 -0.25244 2.90731 2.89226 -0.23117 3.12605 -0.04420 -0.01855 3.09438 -3.12425 0.01106 0.02032 -3.12756 3.11725 -0.03859 -0.04370 3.08364 0.00435 3.13178 -3.10923 0.01820 -0.00779 3.13571 3.14005 0.00037 -3.14107 0.01430 0.00885 -3.11897 -3.13959 0.00006 -0.00716 3.13248 -0.03445 3.10801 3.12103 -0.01969 0.00174 3.14152 -3.14074 -0.00097 -0.00005 3.14118 -3.13981 0.00141 -0.00065 -3.14135 3.14132 0.00061 -0.00031 -3.14079 3.14041 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000057 0.006050 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.108956e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 18 18 18 8 18 12 16 17 5 6 7 11 17 9 19 10 20 9 10 21 22 12 23 13 14 24 15 25 16 26 27 28 29 30 1.3984 1.4671 1.3764 1.3567 1.197 1.4906 1.4285 1.4216 1.3828 1.447 1.4006 1.0949 1.4095 1.0951 1.4203 1.4165 1.094 1.0937 1.4623 1.0963 1.427 1.4093 1.0957 1.4145 1.095 1.4177 1.0943 1.0963 1.1069 1.1069 1.0995 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-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 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 8 12 5 5 6 4 4 11 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 5 5 12 2 2 11 12 12 14 13 13 15 14 14 16 2 2 15 1 1 1 28 28 29 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 18 16 6 7 7 11 17 17 9 19 19 10 20 20 9 10 10 8 21 21 8 22 22 12 23 23 11 13 13 14 24 24 15 25 25 16 26 26 15 27 27 28 29 30 29 30 30 117.7158 118.4066 121.9316 120.6678 117.4004 122.9213 115.1475 121.9239 121.4396 120.4361 118.1053 121.8437 119.3705 118.7849 115.364 124.9912 119.643 120.111 121.3405 118.544 119.5508 119.1593 121.2898 128.1554 117.416 114.4242 118.8293 121.4858 119.6849 119.3951 119.8725 120.7323 118.9707 120.4055 120.6238 118.209 121.4551 120.3359 123.5328 115.7086 120.7586 111.1981 111.1765 105.0945 109.732 109.773 109.7708 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 3 17 5 2 -1 188.6634 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 18 18 8 8 8 16 16 12 12 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 19 19 4 4 20 20 1 1 10 10 1 1 9 9 5 5 23 23 2 2 11 11 12 12 24 24 13 13 25 25 14 14 26 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 18 18 18 12 12 16 16 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 10 28 29 30 11 13 15 27 11 17 11 17 9 19 9 19 10 20 10 20 12 23 12 23 8 21 8 21 8 22 8 22 6 21 6 21 7 22 7 22 2 13 2 13 14 24 14 24 15 25 15 25 16 26 16 26 2 27 2 -179.1899 0.3094 60.9734 -61.6148 179.6862 179.9074 -0.1621 0.1192 -179.937 -14.3737 166.5943 165.8109 -13.2211 179.1004 -2.5124 -1.0784 177.3087 -178.9961 0.6457 1.1804 -179.1778 178.5706 -2.2439 -2.4618 176.7237 0.2494 179.4606 -178.1741 1.037 -0.4482 179.6775 179.908 0.0336 -179.9502 0.8168 0.5218 -178.7112 -179.904 -0.0323 -0.4246 179.4471 -1.9994 178.0688 178.7947 -1.1371 0.1043 179.9909 -179.9658 -0.0792 0.0013 179.9799 -179.8843 0.0943 -0.0437 -179.9598 179.9778 0.0616 -0.0166 -179.9577 179.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.552088 0.000000 7.146819 3.529712 0.000000 4.150013 4.467673 3.479558 0.000000 5.628346 3.057616 2.595718 1.479085 0.000000 3.602605 5.402078 4.604686 1.409537 2.503174 0.000000 3.704570 5.185610 3.768322 1.402666 2.496954 2.433187 0.000000 1.374099 7.192088 5.841502 2.782037 4.261094 2.409509 2.404746 0.000000 2.318541 6.714921 5.680542 2.428511 3.779153 1.387833 2.811120 1.412404 0.000000 2.469010 6.548426 5.029460 2.432739 3.783691 2.816689 1.396558 1.401193 2.457635 0.000000 6.430303 2.424375 3.514836 2.476982 1.345358 3.085854 3.591236 5.108458 4.417428 4.795086 0.000000 7.897649 1.364077 3.732834 3.866182 2.502265 4.508991 4.885531 6.565680 5.866160 6.170958 1.475450 0.000000 8.746420 2.430961 4.774629 4.876043 3.614949 5.207593 6.053993 7.466765 6.563094 7.267018 2.503544 1.409700 0.000000 10.112857 2.809544 5.482675 6.162011 4.809750 6.581210 7.265138 8.815336 7.946088 8.534452 3.771225 2.412724 1.397079 0.000000 10.647712 2.424900 5.335974 6.563995 5.122771 7.236175 7.475942 9.305062 8.607789 8.820412 4.235627 2.760499 2.414974 1.397538 0.000000 9.902259 1.356751 4.413996 5.800273 4.361526 6.689770 6.519771 8.540931 8.026265 7.891920 3.669576 2.333659 2.759217 2.409724 1.405349 0.000000 6.394680 3.055306 1.155853 2.461099 1.439991 3.596856 3.005081 5.043592 4.761689 4.337340 2.443274 2.965958 4.090751 5.021476 5.069520 4.184512 0.000000 1.449015 9.364853 7.770403 5.076427 6.530971 4.824749 4.268316 2.420103 3.663236 2.874442 7.429307 8.872687 9.844699 11.178320 11.587021 10.717756 7.138076 0.000000 4.466867 5.297084 4.875061 2.168616 2.713407 1.090733 3.419962 3.402690 2.148976 3.907364 2.920922 4.202405 4.623189 6.005043 6.831649 6.490417 3.852217 5.779589 0.000000 4.611710 4.900292 3.375654 2.164662 2.708032 3.423196 1.092418 3.396706 3.903517 2.155044 3.813069 4.895429 6.191132 7.274211 7.278260 6.178067 2.819417 4.939989 4.321778 0.000000 2.496079 7.530166 6.607665 3.426440 4.669514 2.168569 3.898705 2.165323 1.087975 3.432220 5.153523 6.562347 7.086212 8.478500 9.266807 8.806339 5.688406 3.944452 2.503075 4.991117 0.000000 2.777828 7.232822 5.571251 3.412837 4.648915 3.901739 2.153134 2.176078 3.446309 1.085070 5.689788 7.006468 8.177935 9.400219 9.577794 8.554039 5.025433 2.598388 4.992391 2.473764 4.332845 0.000000 6.185196 3.220962 4.554310 2.716059 2.124732 2.933935 3.858421 4.955883 4.147296 4.857808 1.095654 2.170577 2.829994 4.154723 4.795910 4.381032 3.439160 7.261076 2.656487 4.266979 4.751840 5.794560 0.000000 8.465152 3.407935 5.296633 4.874486 3.830766 4.903515 6.175643 7.259385 6.201736 7.266084 2.730125 2.174471 1.086763 2.165615 3.406903 3.845645 4.514581 9.665057 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4.097912 4.988595 6.401636 7.393686 6.261589 7.451716 2.715896 2.189655 1.095727 2.182875 3.434417 3.862488 5.034208 9.831035 4.188401 6.789785 6.566844 8.458968 2.383501 0.000000 11.028559 3.933194 7.194389 7.190772 5.962408 7.374682 8.451541 9.762022 8.703557 9.647337 4.673784 3.447126 2.178833 1.095045 2.185867 3.433051 6.448984 12.194659 6.637481 8.615612 9.063608 10.588337 4.738927 2.523453 0.000000 11.923188 3.421207 6.534259 7.739871 6.288636 8.342461 8.760201 10.557293 9.740976 10.112647 5.350464 3.888287 3.436879 2.194000 1.094256 2.185024 6.190657 12.900286 7.854185 8.611667 10.326762 10.902553 5.899370 4.359244 2.543352 0.000000 10.666362 2.081559 4.344606 6.422361 4.942399 7.371838 7.149167 9.268569 8.733910 8.555180 4.525286 3.319466 3.862973 3.434572 2.191202 1.096268 4.337810 11.438511 7.193473 6.763281 9.520582 9.188668 5.443080 4.957732 4.357676 2.531033 0.000000 2.133549 9.531280 7.306886 5.214276 6.618497 5.121039 4.227536 2.774274 4.091532 2.880938 7.726003 9.122497 10.185533 11.506828 11.834170 10.877808 6.973887 1.106884 6.104554 4.743134 4.512039 2.394295 7.690476 10.069554 12.358252 12.894946 11.290607 0.000000 2.133297 9.538779 7.437776 5.219657 6.619285 5.131970 4.234581 2.778473 4.102122 2.885520 7.659348 9.062782 10.066945 11.399649 11.783449 10.881017 7.049240 1.106904 6.126837 4.750214 4.529904 2.396615 7.561062 9.901125 12.217604 12.848804 11.337973 1.810455 0.000000 2.049762 10.600019 8.686330 6.141502 7.620322 5.713487 5.369152 3.326548 4.431397 3.967265 8.558692 10.008443 10.918817 12.294941 12.786432 11.956528 8.205573 1.099517 6.577112 6.048474 4.486143 3.694594 8.316930 10.640135 13.054380 13.870504 12.477934 1.804872 1.804865 0.000000 1.3472810 0.1632757 0.1462220 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7443 LenP2D= 24469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.232475749094 -762.305671236765 -0.073195487671 -762.350956276428 -0.045285039663 -761.955212620007 0.395743656421 -762.402464827253 -0.447252207246 -762.440736411764 -0.038271584510 -762.441358003399 -0.000621591635 -762.441445230785 -0.000087227386 -762.441464692968 -0.000019462183 -762.441467482001 -0.000002789033 -762.441489914236 -0.000022432234 -762.441490036873 -0.000000122637 -762.441489991763 0.000000045110 -762.441490072465 -0.000000080703 -762.441490079944 -0.000000007479 -762.441490080354 -0.000000000410 -762.441490080400 -0.000000000046 -762.441490080391 0.000000000009 -762.441490080 18 7.594220329343e+02 -4.008721431090e+03 1.369778667948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36174203e-01 1.47673540e+00 -4.16457511e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009675937 0.004687477 -0.004152726 0.002304105 -0.006136642 0.005209209 -0.022165115 -0.087857098 -0.003609393 -0.005572768 -0.000701286 -0.000165390 0.012909596 -0.014613001 0.003286082 -0.005471832 0.005613837 -0.003922583 -0.003509316 -0.006762545 0.003317176 -0.000723940 0.008606849 -0.009907280 -0.000396671 -0.000105422 0.001033245 0.003578964 -0.002334408 0.003520601 -0.017261191 0.017006417 -0.002543075 0.002438606 -0.000505955 0.001411170 0.002812190 0.003636780 -0.000267291 -0.006326088 0.006500900 -0.009133461 -0.007305855 -0.004806961 0.004989124 -0.000131728 -0.003832005 0.004232924 0.016535748 0.083876659 0.005929783 0.006789381 0.008071306 -0.008693703 -0.002507977 0.000644877 -0.002302096 -0.001358295 -0.001384421 0.001016256 0.002895794 0.001559917 -0.001798108 0.003621850 -0.002410764 0.003926921 0.005572945 -0.000068752 -0.002624752 0.002984724 0.002884063 -0.003594311 -0.002091370 0.001430442 -0.002387916 -0.005050943 -0.000872795 0.000899917 -0.000062240 0.000633062 -0.000656110 0.001974389 -0.008358607 0.002470625 0.000897243 -0.000622174 0.009057374 0.004943858 -0.003779751 0.005457788 0.087857098 0.014164758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.461438526331 -762.461534119260 -0.000095592929 -762.461531422700 0.000002696559 -762.461534858690 -0.000003435989 -762.461516042690 0.000018816000 -762.461515703901 0.000000338789 -762.461516232924 -0.000000529023 -762.461516316349 -0.000000083426 -762.461516348995 -0.000000032645 -762.461516350144 -0.000000001149 -762.461516350209 -0.000000000065 -762.461516350201 0.000000000008 -762.461516350 12 7.586069669007e+02 -3.983853896229e+03 1.357824863624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805092 -14.003465 -14.000986 -9.977058 -9.959575 -9.958723 -9.955268 -9.944684 -9.938740 -9.934219 -9.929777 -9.927752 -9.927432 -9.925692 -9.920443 -9.916956 -9.916638 -9.915090 -0.980608 -0.874839 -0.824922 -0.792995 -0.753440 -0.740405 -0.713815 -0.692495 -0.678775 -0.643438 -0.608290 -0.581152 -0.572680 -0.548352 -0.538216 -0.496437 -0.483442 -0.459929 -0.455200 -0.436471 -0.425980 -0.422374 -0.414509 -0.401665 -0.387992 -0.380167 -0.374821 -0.372534 -0.366550 -0.354531 -0.348030 -0.333779 -0.330173 -0.323020 -0.292376 -0.290716 -0.287205 -0.279900 -0.277156 -0.265125 -0.239917 -0.231547 -0.204315 -0.192200 -0.108794 -0.065091 -0.049344 -0.034161 -0.018891 0.001758 0.034355 0.062482 0.081675 0.082714 0.084140 0.087970 0.102475 0.117325 0.120441 0.124005 0.129866 0.137502 0.145288 0.153410 0.160844 0.164765 0.170011 0.184008 0.187261 0.201799 0.205079 0.213353 0.222984 0.226620 0.234023 0.245563 0.251132 0.255881 0.262870 0.268711 0.273039 0.283697 0.287793 0.297232 0.299232 0.306431 0.321939 0.325267 0.335045 0.340525 0.340768 0.344461 0.352127 0.355038 0.356664 0.372173 0.375611 0.378888 0.383642 0.389914 0.395926 0.399218 0.409985 0.410456 0.418836 0.424300 0.432368 0.442371 0.447358 0.456411 0.463953 0.477321 0.492311 0.508602 0.523662 0.531553 0.544953 0.559883 0.573013 0.579270 0.597478 0.605195 0.616068 0.620207 0.626818 0.644472 0.655996 0.668118 0.680006 0.693177 0.731211 0.749898 0.774394 0.785756 0.826410 0.841711 0.854221 0.861865 0.882106 0.899709 0.910679 0.919000 0.952670 0.953919 0.965885 0.977447 1.008343 1.032747 1.038267 1.042058 1.063777 1.085868 1.096781 1.111053 1.126602 1.165529 1.174812 1.193132 1.217582 1.258654 1.284580 1.334890 1.378529 1.398629 1.406571 1.464634 1.484352 1.770291 22.254365 22.402799 22.463937 22.499380 22.503260 22.546820 22.565266 22.586929 22.616370 22.653497 22.688178 22.715024 22.727873 22.755494 22.787268 31.516106 31.538660 41.544645 29.116418 22.045330 22.047686 15.956852 15.958266 15.954603 15.955011 15.955327 15.947299 15.955777 15.954296 15.954265 15.953039 15.955435 15.954452 15.954225 15.953944 15.954177 2.544847 1.817511 2.136952 1.597907 1.629812 1.712019 1.666997 1.601432 1.702851 1.644656 1.640659 1.562587 1.454205 1.616821 1.590850 1.199907 1.330789 1.449819 1.392455 1.449103 1.413284 1.173049 1.239085 1.341791 1.231972 1.306826 1.215565 1.241373 1.423921 1.034210 1.546697 1.466030 1.246013 1.528063 1.746798 2.025899 1.570101 1.630293 1.214904 1.293423 1.163035 1.492087 1.928644 1.561844 1.542246 1.530306 1.376528 1.605840 1.664089 1.903408 1.914993 1.851477 1.338044 1.621832 1.344438 1.278409 1.319741 1.389790 1.258330 1.816886 1.455331 1.256345 1.433095 1.397306 1.181922 1.622596 1.619199 1.606379 1.606102 1.387120 1.225536 1.276591 1.115034 1.256325 1.300883 1.416152 1.243889 1.470321 1.332341 1.557601 1.463039 1.239498 2.108500 1.337232 1.401569 1.602715 1.733005 1.652854 1.838979 1.463432 1.609492 1.643423 1.514532 1.429822 1.596876 1.791677 2.198744 2.045393 1.510158 1.884040 1.640021 1.878428 1.963608 1.548092 2.045945 2.000184 1.601265 2.284792 2.099850 1.907742 1.643867 1.739039 1.670288 2.335236 2.495745 1.658346 2.089965 1.925780 2.749827 2.688729 2.180624 2.922187 2.525780 2.462151 2.405347 2.450034 1.726841 2.167731 2.202818 2.200695 2.517168 2.251476 2.734452 2.367672 2.935051 3.214877 2.664544 2.718049 2.790404 2.793897 2.870039 2.882391 2.853563 2.858497 2.701850 2.885564 2.947380 2.968903 2.511900 3.005163 2.806587 2.724351 3.037024 3.113048 2.663299 2.665320 2.732883 2.976488 2.747291 2.758611 2.771208 2.787163 3.064594 3.680967 3.249665 2.997760 3.609569 5.377790 57.412097 57.406182 57.411787 57.407712 57.390844 57.405683 57.406741 57.399408 57.396451 57.407354 57.396394 57.398015 57.386632 57.393201 57.381629 80.058787 80.070619 105.841722 7.586069669007D+02 PT2197.900S 2018-01-25T18:03:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.255395 -0.010575 0.011959 0.322648 0.277156 -0.369297 -0.388732 0.331763 -0.367172 -0.358898 -0.378777 0.091288 -0.315690 -0.181347 -0.175991 -0.368845 -0.266200 -0.540885 0.247735 0.251258 0.259244 0.250032 0.261475 0.249415 0.242329 0.237076 0.246744 0.226696 0.224798 0.246188 0.00000 -9.95872 -9.95527 -9.94468 -9.93874 -9.93422 -9.92978 -9.92775 -9.92743 -9.92569 -9.92044 -9.91696 -9.91664 -9.91509 -0.98061 -0.87484 -0.82492 -0.79300 -0.75344 -0.74041 -0.71381 -0.69249 -0.67877 -0.64344 -0.60829 -0.58115 -0.57268 -0.54835 -0.53822 -0.49644 -0.48344 -0.45993 -0.45520 -0.43647 -0.42598 -0.42237 -0.41451 -0.40166 -0.38799 -0.38017 -0.37482 -0.37253 -0.36655 -0.35453 -0.34803 -0.33378 -0.33017 -0.32302 -0.29238 -0.29072 -0.28721 -0.27990 -0.27716 -0.26513 -0.23992 -0.23155 -0.20431 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85936 0.94625 0.90030 0.97614 1.23159 1.22065 0.17356 0.41606 0.40206 1.15975 0.83028 0.88822 0.76370 1.01517 1.01859 0.88960 0.03182 0.18039 0.25356 1.16043 0.82962 0.95044 0.77427 0.84385 0.97941 0.88330 0.22421 0.18621 0.21137 1.17433 0.81387 0.74978 0.46055 0.88719 0.85732 0.86297 -0.11673 0.01688 -0.05987 1.17434 0.81388 0.75513 0.41859 0.92518 0.85457 0.82666 -0.12362 -0.03453 0.12439 1.17437 0.81400 0.75096 0.55460 0.92816 0.83204 0.85326 0.10018 0.18510 0.16472 1.17438 0.81393 0.75099 0.58962 0.91655 0.84370 0.84837 0.05336 0.18631 0.18353 1.17448 0.81400 0.77806 0.32224 0.76949 0.87148 0.88311 -0.04927 0.06722 0.04607 1.17434 0.81407 0.74838 0.55632 0.91650 0.85169 0.86008 0.05861 0.20260 0.18996 1.17431 0.81409 0.74495 0.53899 0.92860 0.85228 0.85931 0.07770 0.18676 0.18846 1.17436 0.81385 0.74946 0.60012 0.91197 0.89193 0.80871 0.03612 0.16128 0.21880 1.17440 0.81391 0.76798 0.37494 0.92225 0.85341 0.79876 -0.07387 0.03660 0.15771 1.17438 0.81406 0.75470 0.52315 0.92544 0.88909 0.79925 0.01311 0.19059 0.22967 1.17444 0.81413 0.75833 0.52783 0.92848 0.88723 0.78225 0.03312 0.10498 0.19261 1.17441 0.81417 0.75716 0.51637 0.94364 0.87217 0.79194 0.13809 -0.00053 0.16589 1.17444 0.81413 0.77102 0.49903 0.87266 0.91174 0.79538 0.14226 0.18382 0.20460 1.17461 0.81347 0.78701 0.35017 0.78141 0.89589 0.83719 0.23691 0.16071 0.17960 1.17435 0.81432 0.74880 0.68936 0.83875 0.90885 0.88754 0.15484 0.16589 0.15421 0.51796 0.25928 0.51221 0.23123 0.51133 0.23594 0.51493 0.23969 0.51682 0.26739 0.51459 0.25254 0.51487 0.24428 0.51303 0.25274 0.51548 0.23329 0.51131 0.26243 0.51139 0.26309 0.51267 0.23935 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258301 -0.031095 -0.043112 0.353711 0.265398 -0.357408 -0.360737 0.323117 -0.372553 -0.365435 -0.366595 0.173913 -0.313445 -0.203403 -0.173311 -0.369074 -0.216965 -0.536893 0.222758 0.256563 0.252731 0.245383 0.215798 0.232878 0.240851 0.234232 0.251230 0.226262 0.225523 0.247978 0.00000 3.79063734e-01 1.39086993e+00 -6.88371988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9635 3.5352 -1.7497 4.0605 -63.2209 -108.8088 -107.4606 -12.7486 12.4318 -1.2516 29.9425 -15.6454 -14.2971 -12.7486 12.4318 -1.2516 4.1410 3.1150 -61.7577 -11.4809 -26.2865 22.2702 12.9236 5.7846 -44.9792 0.1594 -6070.5819 -818.2817 -517.3676 -187.7092 177.8939 -24.7180 244.3606 -118.9379 240.2535 -1449.8001 -1443.8418 -227.7950 -13.3872 -10.5823 -6.7864 0 -762.4615164 7.467E-9 6.086E-5 22.2615413,-11.6319723,-10.629569,-9.4782906,9.2427124,-0.9305314 C01 [X(C15H12N2O1)] 0.3790637 1.3908699 -0.688372 @ -0.000080804 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-0.000029104 -0.000003739 0.000004802 -0.000024888 -0.000009139 0.000002075 -0.000039241 0.000027402 -0.000023739 224.17329999999987 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000247737 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16083.inp" -scrdir="/scratch/" chk=000247737-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 000247737 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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| 0.000187 0.000063 0.050799 0.019018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.873699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.9605302418 204 480 204 62 62 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 30 30 30 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 0 224.17329999999987 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.721301 0.000000 7.162223 3.307436 0.000000 4.253120 4.471569 3.466958 0.000000 5.743474 2.982922 2.636523 1.490585 0.000000 3.679071 5.325374 4.853846 1.428493 2.552416 0.000000 3.756838 5.378217 3.424727 1.421619 2.530716 2.435310 0.000000 1.398358 7.329173 5.834355 2.858262 4.348711 2.444370 2.441826 0.000000 2.382076 6.702853 5.867004 2.467679 3.839085 1.400598 2.814176 1.420319 0.000000 2.496751 6.754919 4.754478 2.474253 3.834833 2.823661 1.409463 1.416530 2.452352 0.000000 6.583658 2.444198 3.623748 2.524727 1.382759 3.012736 3.794575 5.236145 4.406954 4.987119 0.000000 8.042624 1.376449 3.955686 3.918075 2.559055 4.463472 5.081456 6.687666 5.860724 6.356434 1.462309 0.000000 8.903521 2.445967 5.375330 5.012006 3.814950 5.250307 6.284651 7.611613 6.607899 7.470226 2.498312 1.427017 0.000000 10.288444 2.838150 6.106388 6.307067 5.002787 6.636546 7.516395 8.979274 8.004804 8.761652 3.784625 2.448804 1.409283 0.000000 10.833211 2.444510 5.682691 6.662644 5.224032 7.249525 7.714596 9.470492 8.647697 9.052955 4.257147 2.794843 2.432694 1.414506 0.000000 10.073250 1.356721 4.352713 5.826146 4.338505 6.634728 6.720391 8.682747 8.023213 8.104250 3.682305 2.347786 2.767289 2.430332 1.417701 0.000000 6.507903 2.782504 1.197026 2.479670 1.446995 3.802671 2.846886 5.126936 4.938343 4.251769 2.474244 3.052760 4.471453 5.390859 5.223726 4.044575 0.000000 1.467118 9.593165 7.597595 5.164887 6.625020 4.895497 4.304716 2.452782 3.728099 2.896316 7.629944 9.064085 10.038327 11.394689 11.823129 10.948672 7.144134 0.000000 4.527755 5.125039 5.334702 2.196365 2.790464 1.094897 3.438054 3.424280 2.146003 3.917846 2.725793 4.066356 4.603677 6.000589 6.771760 6.347832 4.189769 5.842233 0.000000 4.650238 5.205526 2.687571 2.178877 2.738733 3.432777 1.095147 3.427933 3.909272 2.161587 4.100531 5.186861 6.504256 7.616153 7.617901 6.489766 2.470286 4.952772 4.354004 0.000000 2.560077 7.461456 6.899314 3.464944 4.730280 2.180033 3.907908 2.167761 1.094031 3.434268 5.083390 6.495735 7.062953 8.466802 9.239736 8.742043 5.924268 4.024254 2.485685 5.002900 0.000000 2.794422 7.507231 5.128015 3.453467 4.694688 3.917157 2.164467 2.193620 3.453235 1.093691 5.928567 7.241450 8.417282 9.669234 9.865828 8.834912 4.856154 2.600455 5.011375 2.469695 4.348335 0.000000 6.289864 3.392721 4.630291 2.712313 2.123688 2.650722 4.102463 5.034536 3.983045 5.081067 1.096344 2.160121 2.633527 4.038473 4.816818 4.506214 3.446592 7.474338 2.044877 4.645259 4.468388 6.107418 0.000000 8.604467 3.428731 6.059124 5.045511 4.097912 4.988595 6.401636 7.393686 6.261589 7.451716 2.715896 2.189654 1.095727 2.182875 3.434417 3.862488 5.034208 9.831035 4.188401 6.789784 6.566845 8.458969 2.383501 0.000000 11.028558 3.933194 7.194389 7.190772 5.962408 7.374682 8.451541 9.762023 8.703556 9.647337 4.673785 3.447127 2.178832 1.095045 2.185868 3.433051 6.448985 12.194659 6.637481 8.615612 9.063608 10.588338 4.738926 2.523453 0.000000 11.923188 3.421207 6.534259 7.739871 6.288637 8.342461 8.760201 10.557294 9.740976 10.112648 5.350465 3.888288 3.436880 2.194000 1.094257 2.185024 6.190657 12.900286 7.854186 8.611667 10.326763 10.902553 5.899370 4.359245 2.543352 0.000000 10.666362 2.081559 4.344606 6.422361 4.942400 7.371838 7.149167 9.268569 8.733910 8.555180 4.525286 3.319467 3.862973 3.434573 2.191202 1.096268 4.337810 11.438512 7.193473 6.763281 9.520583 9.188668 5.443080 4.957732 4.357676 2.531033 0.000000 2.133549 9.531281 7.306886 5.214276 6.618497 5.121040 4.227536 2.774274 4.091532 2.880938 7.726002 9.122496 10.185533 11.506828 11.834170 10.877808 6.973887 1.106884 6.104554 4.743134 4.512039 2.394295 7.690476 10.069554 12.358252 12.894947 11.290607 0.000000 2.133298 9.538779 7.437775 5.219657 6.619285 5.131970 4.234580 2.778473 4.102122 2.885520 7.659348 9.062781 10.066945 11.399649 11.783449 10.881017 7.049239 1.106905 6.126837 4.750213 4.529905 2.396615 7.561062 9.901125 12.217604 12.848805 11.337973 1.810455 0.000000 2.049762 10.600020 8.686330 6.141503 7.620322 5.713487 5.369151 3.326548 4.431398 3.967265 8.558692 10.008443 10.918818 12.294942 12.786432 11.956528 8.205573 1.099517 6.577113 6.048474 4.486143 3.694594 8.316931 10.640135 13.054380 13.870504 12.477934 1.804873 1.804865 0.000000 C15H12N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,14,15,13,6,7,9,10,16,11,17,4,5,12,8,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,17.2/rA:30ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s6s8;s7s8;s5;s2s11;s12;s13;s14;s2s15;s3s5;s1;s6;s7;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3472810 0.1632757 0.1462220 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= 8778 NPrTT= 45564 LenC2= 7443 LenP2D= 24469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.270702061880 -762.336436701769 -0.065734639889 -762.355641772723 -0.019205070954 -762.033266519132 0.322375253591 -762.432498088502 -0.399231569369 -762.460069719325 -0.027571630824 -762.461269363226 -0.001199643900 -762.461406840607 -0.000137477382 -762.461427238891 -0.000020398284 -762.461432845285 -0.000005606394 -762.461510765641 -0.000077920356 -762.461510844132 -0.000000078491 -762.461510894653 -0.000000050522 -762.461510997586 -0.000000102933 -762.461511014234 -0.000000016648 -762.461511016089 -0.000000001855 -762.461511016177 -0.000000000088 -762.461511016195 -0.000000000018 -762.461511016209 -0.000000000014 -762.461511016 19 7.586069130078e+02 -3.983853743641e+03 1.357824789375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941028. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 1.66D+03 3.67D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.92D+02 4.20D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.92D+00 1.42D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 1.62D-03 4.49D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 4.67D-07 8.19D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 4.55D-11 8.79D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 3.75D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.188 -14.583 182.113 0.105 0.255 75.255 776.376 -55.896 435.942 3.150 0.297 115.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697S 2018-01-25T18:10:40.000+01:00 -18.80510 -14.00347 -14.00098 -9.97706 -9.95958 -9.95873 -9.95527 -9.94468 -9.93873 -9.93422 -9.92978 -9.92775 -9.92744 -9.92569 -9.92044 -9.91696 -9.91664 -9.91509 -0.98061 -0.87484 -0.82492 -0.79299 -0.75344 -0.74041 -0.71382 -0.69250 -0.67877 -0.64344 -0.60829 -0.58115 -0.57268 -0.54835 -0.53822 -0.49644 -0.48344 -0.45993 -0.45520 -0.43647 -0.42598 -0.42238 -0.41451 -0.40167 -0.38799 -0.38017 -0.37482 -0.37254 -0.36655 -0.35453 -0.34803 -0.33378 -0.33017 -0.32302 -0.29237 -0.29072 -0.28720 -0.27990 -0.27716 -0.26513 -0.23991 -0.23155 -0.20432 -0.19220 -0.10879 -0.06509 -0.04934 -0.03416 -0.01889 0.00176 0.03435 0.06249 0.08167 0.08271 0.08414 0.08797 0.10247 0.11732 0.12044 0.12401 0.12987 0.13750 0.14529 0.15341 0.16085 0.16476 0.17001 0.18401 0.18726 0.20180 0.20507 0.21335 0.22298 0.22662 0.23402 0.24556 0.25113 0.25587 0.26286 0.26871 0.27304 0.28371 0.28778 0.29722 0.29923 0.30642 0.32195 0.32526 0.33504 0.34053 0.34077 0.34448 0.35214 0.35504 0.35666 0.37216 0.37562 0.37890 0.38363 0.38991 0.39594 0.39922 0.40998 0.41046 0.41884 0.42430 0.43237 0.44238 0.44735 0.45640 0.46392 0.47734 0.49233 0.50860 0.52367 0.53153 0.54496 0.55989 0.57302 0.57927 0.59748 0.60520 0.61608 0.62021 0.62684 0.64449 0.65603 0.66812 0.68000 0.69324 0.73120 0.74993 0.77439 0.78577 0.82639 0.84171 0.85421 0.86187 0.88211 0.89971 0.91068 0.91899 0.95266 0.95391 0.96588 0.97744 1.00833 1.03273 1.03827 1.04205 1.06378 1.08587 1.09678 1.11104 1.12661 1.16553 1.17481 1.19316 1.21758 1.25865 1.28457 1.33490 1.37852 1.39860 1.40657 1.46464 1.48435 1.77029 22.25436 22.40280 22.46393 22.49938 22.50326 22.54682 22.56527 22.58693 22.61637 22.65350 22.68818 22.71503 22.72787 22.75549 22.78727 31.51612 31.53866 41.54464 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258282 -0.031081 -0.043194 0.353632 0.265381 -0.357353 -0.360701 0.322840 -0.372573 -0.365145 -0.366621 0.173817 -0.313436 -0.203372 -0.173310 -0.369051 -0.216822 -0.536835 0.222739 0.256578 0.252725 0.245327 0.215826 0.232881 0.240842 0.234247 0.251208 0.226258 0.225512 0.247964 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 O N N C C C C C C C C C C C C C C C -0.258282 -0.031081 -0.043194 0.353632 0.265381 -0.134614 -0.104123 0.322840 -0.119849 -0.119818 -0.150796 0.173817 -0.080554 0.037470 0.060938 -0.117842 -0.216822 0.162898 0.00000 -3.48401367e-01 -1.53801390e+00 2.55871769e-01 4.04187646e+02 -1.45831587e+01 1.82112610e+02 1.04518217e-01 2.54750258e-01 7.52546932e+01 -4.2587 -0.0007 -0.0006 0.0005 4.2135 5.2788 22.5410 34.3672 55.2074 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 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 22.4729 34.3611 55.2051 65.6152 89.3326 130.7355 145.1930 177.0106 199.5397 213.4123 245.4464 295.5415 303.6009 363.5318 369.2793 401.5847 406.2893 412.4711 489.7032 502.6935 533.1701 567.5444 610.0871 630.8188 639.2697 661.3451 737.3562 741.1441 749.5153 782.2261 787.4015 815.8756 835.6288 844.7756 883.0842 907.7238 954.0695 956.8160 962.2135 964.2974 983.9447 990.3243 997.8802 1008.9518 1037.1799 1092.5611 1113.4326 1124.9055 1159.5910 1166.3838 1189.3332 1207.4595 1245.9181 1278.1800 1298.5717 1315.3609 1318.5802 1345.7062 1382.5354 1408.9035 1432.9057 1437.9276 1453.9491 1467.9357 1472.5164 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