Gaussian 09 GINC-KIMIK2031 CBGUSER 000247984 EM64L-G09RevD.01 28-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 114.081 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15365.inp" -scrdir="/scratch/" chk=000247984.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 000247984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 6 3 6 13 4 7 8 5 10 11 6 9 12 14 15 16 17 18 19 20 21 22 1.2139 1.4936 1.396 1.0085 1.5618 1.5344 1.5344 1.5443 1.1032 1.1022 1.5354 1.5229 1.1168 1.0958 1.0951 1.097 1.0957 1.0971 1.0951 1.0954 1.0967 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 9 1 1 2 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 13 13 4 7 8 7 8 8 5 10 11 10 11 11 6 9 12 9 12 12 2 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 114.6117 121.6337 123.7457 103.5083 109.5818 109.6562 111.6998 111.7339 110.4321 107.7408 110.8425 111.0821 111.1469 110.595 105.471 105.5725 113.6082 110.1192 110.0757 107.8576 109.408 123.2768 128.1563 108.5603 111.8422 111.3501 111.5973 107.2176 106.9095 107.6683 111.8678 111.5056 111.3636 106.9632 107.2298 107.6591 111.4617 112.074 110.7102 107.8056 107.635 106.9295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 13 13 13 3 3 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 10 10 10 11 11 11 4 4 9 9 12 12 4 4 4 6 6 6 12 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 7 8 4 7 8 1 5 1 5 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 9 12 6 9 12 6 9 12 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 0.689 119.9681 -118.6651 179.6375 -61.0834 60.2835 179.9939 -0.8687 1.0705 -179.792 -0.227 -122.0363 121.0484 -118.0394 120.1513 3.236 117.6895 -4.1199 -121.0351 63.472 -176.5894 -56.2434 177.5761 -62.4853 57.8606 -57.4262 62.5124 -177.1416 -63.0296 56.7089 176.9895 -177.1974 -57.4589 62.8218 57.8243 177.5628 -62.1566 -0.236 -120.9461 115.9391 121.3843 0.6742 -122.4406 -121.8148 117.4751 -5.6397 179.7356 0.6526 -57.2748 123.6423 62.0291 -117.0538 -65.8161 55.1139 174.4055 176.0416 -63.0284 56.2632 57.6876 178.6175 -62.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3173 LenP2D= 11593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00309 0.00313 0.00463 0.00678 0.00957 0.02215 0.03339 0.03832 0.04216 0.04470 0.05049 0.05309 0.05463 0.05510 0.05536 0.05577 0.05585 0.05718 0.06547 0.07070 0.07293 0.08235 0.12428 0.14199 0.14736 0.15818 0.15887 0.15964 0.15999 0.16008 0.16010 0.16039 0.16072 0.16225 0.17473 0.21069 0.24599 0.25118 0.26553 0.28423 0.28900 0.29367 0.30157 0.31891 0.32190 0.33369 0.33476 0.33612 0.33951 0.34012 0.34072 0.34120 0.34155 0.34215 0.34234 0.35383 0.42460 0.46323 0.82394 RFO step: Lambda=-1.93741693D-07. 1 2 0.00088884 0.00000042 0.00000070 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D57 D58 D59 D60 D61 2.38573 2.81230 2.62123 1.93095 2.96172 2.93297 2.91754 2.93255 2.09082 2.08536 2.92479 2.90806 2.09778 2.08985 2.08925 2.08780 2.09131 2.08708 2.08874 2.08833 2.08928 2.08614 2.01636 2.14270 2.11792 1.75807 1.92808 1.93395 1.94895 1.96083 1.92811 1.84781 1.90698 1.94396 1.90579 1.97377 1.88468 1.80532 2.02102 1.92193 1.95907 1.85400 1.89474 2.19917 2.21395 1.87004 1.93480 1.93002 1.93576 1.88473 1.88498 1.89187 1.94364 1.93113 1.92528 1.89213 1.87843 1.89152 1.94107 1.93402 1.91907 1.88985 1.89793 1.88039 -0.30937 1.75281 -2.38766 2.95033 -1.27068 0.87203 -3.09941 0.03499 -0.07409 3.06030 0.45136 -1.59903 2.60350 -1.59551 2.63728 0.55663 2.51009 0.45970 -1.62095 1.06751 -3.12584 -1.02641 3.00887 -1.18448 0.91494 -1.07860 1.01123 3.11066 -1.16956 0.93617 3.02905 -3.12105 -1.01531 1.07756 0.97313 3.07887 -1.11144 -0.44492 -2.59546 1.53030 1.60626 -0.54427 -2.70170 -2.57813 1.55453 -0.60290 -2.88735 0.26152 -0.69645 2.45242 1.37184 -1.76248 -1.18169 0.92138 2.99826 3.03396 -1.14615 0.93073 0.98988 3.09295 -1.11336 -0.00008 -0.00004 -0.00005 -0.00009 0.00000 0.00002 0.00005 -0.00006 0.00000 -0.00002 -0.00010 0.00003 0.00001 -0.00004 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00015 -0.00016 0.00009 -0.00002 0.00014 0.00002 -0.00008 -0.00005 -0.00032 0.00006 0.00003 -0.00014 -0.00015 -0.00015 -0.00011 -0.00013 -0.00010 -0.00012 -0.00014 -0.00007 0.00016 -0.00011 -0.00002 0.00007 0.00013 0.00009 0.00018 -0.00013 -0.00030 0.00001 -0.00006 -0.00004 0.00028 0.00018 -0.00035 0.00014 -0.00006 0.00031 -0.00021 0.00002 -0.00018 -0.00001 -0.00001 0.00001 -0.00014 0.00003 0.00010 -0.00003 0.00002 0.00002 -0.00014 0.00016 0.00008 -0.00006 -0.00003 -0.00001 -0.00011 0.00004 -0.00005 -0.00002 0.00006 0.00008 0.00109 0.00139 0.00117 0.00076 0.00106 0.00084 0.00054 -0.00089 0.00085 -0.00058 -0.00087 -0.00117 -0.00066 -0.00114 -0.00144 -0.00093 -0.00078 -0.00108 -0.00058 -0.00013 -0.00023 -0.00012 0.00013 0.00003 0.00014 -0.00013 -0.00023 -0.00012 0.00020 0.00014 0.00028 0.00014 0.00007 0.00021 0.00023 0.00017 0.00031 0.00037 0.00057 0.00060 0.00045 0.00065 0.00067 0.00031 0.00051 0.00053 -0.00116 0.00029 -0.00126 0.00019 -0.00157 -0.00013 0.00019 0.00012 0.00021 0.00021 0.00015 0.00024 0.00042 0.00035 0.00044 -0.00006 -0.00017 0.00003 -0.00004 -0.00002 0.00008 0.00010 -0.00031 0.00007 0.00000 -0.00009 0.00014 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00021 0.00008 -0.00016 -0.00007 0.00010 0.00022 0.00007 -0.00016 0.00017 -0.00007 -0.00003 -0.00009 0.00017 -0.00015 0.00002 0.00001 0.00020 -0.00005 -0.00006 -0.00011 0.00000 -0.00001 0.00001 -0.00012 -0.00006 0.00016 -0.00001 0.00005 -0.00002 -0.00002 0.00009 -0.00012 -0.00003 0.00001 0.00007 -0.00014 -0.00003 -0.00001 0.00004 0.00005 0.00011 -0.00065 -0.00051 -0.00069 0.00052 0.00066 0.00048 0.00069 0.00096 -0.00048 -0.00021 0.00013 0.00018 0.00043 0.00020 0.00025 0.00050 0.00019 0.00024 0.00049 -0.00011 -0.00024 -0.00020 -0.00021 -0.00034 -0.00030 -0.00008 -0.00021 -0.00016 -0.00043 -0.00042 -0.00035 -0.00034 -0.00033 -0.00026 -0.00056 -0.00055 -0.00048 0.00036 0.00041 0.00038 0.00032 0.00037 0.00034 0.00018 0.00022 0.00020 -0.00051 -0.00078 -0.00052 -0.00078 -0.00072 -0.00098 0.00036 0.00030 0.00040 0.00037 0.00031 0.00041 0.00055 0.00048 0.00059 -0.00009 -0.00020 -0.00013 -0.00020 0.00007 0.00005 0.00024 -0.00029 -0.00001 -0.00005 -0.00040 0.00020 0.00003 -0.00013 -0.00019 -0.00018 -0.00011 -0.00016 -0.00011 -0.00013 -0.00018 -0.00008 0.00016 -0.00031 0.00006 -0.00009 0.00007 0.00019 0.00040 -0.00006 -0.00046 0.00018 -0.00013 -0.00007 0.00019 0.00035 -0.00051 0.00015 -0.00004 0.00051 -0.00026 -0.00004 -0.00029 -0.00001 -0.00002 0.00002 -0.00027 -0.00003 0.00026 -0.00003 0.00007 0.00000 -0.00016 0.00024 -0.00004 -0.00009 -0.00002 0.00006 -0.00024 0.00001 -0.00006 0.00002 0.00011 0.00019 0.00044 0.00088 0.00048 0.00128 0.00172 0.00132 0.00123 0.00006 0.00038 -0.00079 -0.00074 -0.00099 -0.00023 -0.00093 -0.00118 -0.00043 -0.00059 -0.00084 -0.00008 -0.00023 -0.00047 -0.00032 -0.00008 -0.00031 -0.00016 -0.00021 -0.00044 -0.00029 -0.00023 -0.00028 -0.00008 -0.00020 -0.00025 -0.00005 -0.00033 -0.00038 -0.00018 0.00073 0.00098 0.00098 0.00077 0.00102 0.00101 0.00049 0.00073 0.00073 -0.00167 -0.00049 -0.00178 -0.00060 -0.00229 -0.00111 0.00055 0.00042 0.00062 0.00058 0.00046 0.00065 0.00097 0.00084 0.00103 2.38564 2.81210 2.62110 1.93075 2.96179 2.93302 2.91778 2.93226 2.09081 2.08531 2.92439 2.90826 2.09781 2.08972 2.08906 2.08762 2.09120 2.08692 2.08863 2.08820 2.08910 2.08606 2.01653 2.14238 2.11798 1.75798 1.92815 1.93414 1.94935 1.96077 1.92765 1.84799 1.90685 1.94389 1.90598 1.97412 1.88418 1.80547 2.02098 1.92244 1.95881 1.85397 1.89446 2.19916 2.21393 1.87006 1.93453 1.92999 1.93602 1.88469 1.88505 1.89187 1.94349 1.93138 1.92524 1.89204 1.87841 1.89158 1.94082 1.93403 1.91901 1.88987 1.89803 1.88057 -0.30892 1.75369 -2.38719 2.95161 -1.26896 0.87335 -3.09818 0.03505 -0.07372 3.05951 0.45062 -1.60002 2.60327 -1.59645 2.63610 0.55620 2.50950 0.45886 -1.62104 1.06728 -3.12631 -1.02673 3.00879 -1.18480 0.91478 -1.07881 1.01079 3.11037 -1.16979 0.93589 3.02897 -3.12125 -1.01556 1.07752 0.97280 3.07849 -1.11162 -0.44419 -2.59448 1.53128 1.60703 -0.54325 -2.70068 -2.57764 1.55526 -0.60217 -2.88902 0.26103 -0.69822 2.45183 1.36954 -1.76359 -1.18114 0.92180 2.99888 3.03455 -1.14569 0.93138 0.99084 3.09378 -1.11233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000026 0.002987 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.132440e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 6 3 6 13 4 7 8 5 10 11 6 9 12 14 15 16 17 18 19 20 21 22 1.2625 1.4882 1.3871 1.0218 1.5673 1.5521 1.5439 1.5518 1.1064 1.1035 1.5477 1.5389 1.1101 1.1059 1.1056 1.1048 1.1067 1.1044 1.1053 1.1051 1.1056 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 9 1 1 2 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 13 13 4 7 8 7 8 8 5 10 11 10 11 11 6 9 12 9 12 12 2 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 115.5291 122.7676 121.348 100.7297 110.471 110.8071 111.6665 112.3475 110.4727 105.8718 109.2618 111.3805 109.1939 113.0889 107.9844 103.4373 115.7959 110.1183 112.2464 106.2266 108.5606 126.0031 126.8498 107.1456 110.8559 110.5818 110.9109 107.9868 108.0015 108.3964 111.3626 110.6459 110.3106 108.4112 107.6262 108.3761 111.215 110.8111 109.9546 108.2804 108.7431 107.7383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 13 13 13 3 3 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 10 10 10 11 11 11 4 4 9 9 12 12 4 4 4 6 6 6 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 7 8 4 7 8 1 5 1 5 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 9 12 6 9 12 6 9 12 1 2 1 2 1 2 20 21 22 20 21 22 20 21 -17.7254 100.4285 -136.8031 169.0415 -72.8046 49.9638 -177.583 2.0045 -4.2452 175.3423 25.861 -91.6178 149.1697 -91.4162 151.1049 31.8924 143.8176 26.3387 -92.8737 61.1639 -179.0975 -58.8091 172.3955 -67.8659 52.4224 -61.7994 57.9391 178.2275 -67.0111 53.6388 173.5516 -178.8228 -58.173 61.7398 55.7564 176.4062 -63.6809 -25.4922 -148.7088 87.6797 92.0322 -31.1844 -154.7959 -147.7157 89.0677 -34.5438 -165.433 14.984 -39.9034 140.5136 78.6004 -100.9826 -67.7059 52.7912 171.7875 173.8333 -65.6695 53.3267 56.7157 177.2128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298289 0.000000 3.582561 1.493632 0.000000 3.640563 2.400016 1.561832 0.000000 2.476707 2.381365 2.508785 1.544283 0.000000 1.213916 1.396023 2.432406 2.452624 1.535407 0.000000 4.544795 2.474187 1.534414 2.562406 3.595275 3.498330 0.000000 4.536792 2.475289 1.534377 2.562892 3.592510 3.488884 2.520425 0.000000 3.060465 3.486748 3.634873 2.566656 1.522900 2.506387 4.932358 4.274478 0.000000 4.360307 3.172605 2.209593 1.103151 2.197934 3.220950 3.306177 2.554631 2.578377 0.000000 4.354694 3.167155 2.211950 1.102239 2.190263 3.218145 2.557612 3.314191 3.286587 1.755157 0.000000 2.827540 3.090962 3.233922 2.195147 1.116845 2.157896 3.955826 4.514398 2.167239 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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 -18.72225 -14.00750 -9.98527 -9.95509 -9.91006 -9.90006 -9.88947 -9.88906 -9.88280 -0.95998 -0.85036 -0.72801 -0.71158 -0.63225 -0.62634 -0.57252 -0.52987 -0.51495 -0.43413 -0.42888 -0.40446 -0.39059 -0.37736 -0.36616 -0.35896 -0.35339 -0.33824 -0.33167 -0.32574 -0.31558 -0.31165 -0.28432 -0.28171 -0.20679 -0.19378 -0.00349 0.06581 0.08636 0.09313 0.10125 0.11010 0.11611 0.12158 0.12713 0.13162 0.14971 0.15627 0.17663 0.17947 0.18549 0.19208 0.19348 0.20169 0.20676 0.21600 0.22623 0.24705 0.26697 0.28426 0.29172 0.29893 0.31702 0.32355 0.33098 0.35705 0.37629 0.38529 0.39843 0.40652 0.41556 0.43434 0.44847 0.45371 0.47725 0.49359 0.54037 0.54655 0.57166 0.58158 0.66938 0.69133 0.71151 0.78360 0.82011 0.83190 0.85374 0.89871 0.90190 0.93704 0.96154 0.98621 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13241 0.85928 0.96967 0.82626 1.15922 1.16082 1.09996 0.29968 0.33651 0.37638 1.15920 0.83111 0.82696 0.70903 0.96310 1.01422 1.12756 0.10014 0.25025 0.42239 1.17444 0.81406 0.74033 0.44107 0.83949 0.81588 0.87763 -0.04432 -0.00599 -0.02789 1.17427 0.81416 0.72234 0.66752 0.86124 0.89529 0.91810 0.07587 0.17688 0.21771 1.17428 0.81416 0.72710 0.56015 0.87119 0.86267 0.90805 0.02427 0.05975 0.16064 1.17455 0.81404 0.79445 0.22403 0.84347 0.87831 0.77436 0.07646 0.14708 0.16801 1.17424 0.81424 0.72818 0.68775 0.90221 0.91519 0.90426 0.18703 0.22325 0.19997 1.17424 0.81423 0.72838 0.68717 0.91983 0.91641 0.88523 0.22135 0.22252 0.16356 1.17422 0.81432 0.72747 0.69004 0.91350 0.89890 0.91086 0.20823 0.19376 0.20380 0.51546 0.25744 0.51691 0.25070 0.51000 0.24177 0.49724 0.19898 0.51518 0.27067 0.51412 0.26651 0.51282 0.25219 0.51514 0.27098 0.51295 0.25428 0.51406 0.26642 0.51498 0.26378 0.51387 0.26874 0.50982 0.24137 3.7091 2.0570 0.4514 4.2652 -60.8884 -56.5312 -53.8819 -7.2551 -2.5674 0.7792 -3.7879 0.5693 3.2186 -7.2551 -2.5674 0.7792 3.2923 -12.9979 10.1211 7.3954 9.1697 5.8331 -4.6957 -5.9661 0.2761 4.4888 -985.3721 -435.3755 -259.0758 1.1979 6.1107 10.8339 -1.4923 13.2290 -8.1618 -248.7292 -204.3275 -112.2160 -2.7126 -4.0390 6.0730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361491 0.000000 3.641878 1.488207 0.000000 3.654467 2.353635 1.567276 0.000000 2.516543 2.363324 2.488949 1.551837 0.000000 1.262473 1.387094 2.432709 2.433096 1.547734 0.000000 4.465455 2.497854 1.552061 2.580974 3.315533 3.354166 0.000000 4.743242 2.496143 1.543897 2.584576 3.789141 3.636415 2.543368 0.000000 3.029707 3.625934 3.845167 2.618163 1.538879 2.562629 4.816272 4.901554 0.000000 4.050726 2.862921 2.196492 1.106412 2.182043 2.940456 3.476486 2.608358 2.686626 0.000000 4.575592 3.289639 2.221522 1.103527 2.229150 3.372828 2.661656 3.127026 3.154288 1.787702 0.000000 2.927389 2.927427 2.968560 2.196723 1.110099 2.141967 3.272118 4.436124 2.165180 3.070416 2.444140 0.000000 2.665864 1.021816 2.214711 3.339229 3.340946 2.107807 2.964989 2.816411 4.533923 3.764180 4.246890 3.835776 0.000000 4.805461 2.775687 2.203195 3.542073 4.171330 3.846672 1.105901 2.815385 5.692492 4.345965 3.744614 4.143528 2.851321 0.000000 5.447674 3.458084 2.199467 2.898960 3.930400 4.272239 1.105582 2.779916 5.328014 3.691187 2.593901 3.855785 3.969712 1.788977 0.000000 4.199483 2.757537 2.203077 2.780106 3.048040 3.203104 1.104815 3.510454 4.550717 3.841046 2.764359 2.655384 3.304735 1.788524 1.792732 0.000000 5.141550 2.829580 2.202979 3.552085 4.599017 4.158736 2.772969 1.106673 5.806666 3.682964 4.080100 5.158010 2.761746 2.590619 3.081006 3.805086 0.000000 4.656720 2.712903 2.192219 2.825996 3.896307 3.669957 3.509032 1.104435 4.729335 2.444133 3.557936 4.752440 3.005458 3.810143 3.812969 4.364616 1.793477 0.000000 5.654439 3.450888 2.188610 2.849701 4.295432 4.472451 2.820486 1.105313 5.341328 2.802136 3.025376 4.858320 3.871304 3.219289 2.604303 3.819665 1.785283 1.791977 0.000000 4.072222 4.477967 4.403569 2.958854 2.195492 3.524523 5.215963 5.437092 1.105097 3.012023 3.121402 2.496539 5.445011 6.199716 5.537579 4.897340 6.418298 5.335373 5.678425 0.000000 3.299465 3.755623 3.998488 2.840817 2.190768 2.870334 5.227903 4.749019 1.105599 2.477749 3.532157 3.093461 4.591488 6.051688 5.720607 5.174167 5.678613 4.335899 5.208234 1.791664 0.000000 2.754591 4.054065 4.578847 3.551300 2.178616 2.758841 5.460198 5.724114 1.103938 3.714712 4.117422 2.523474 4.842243 6.246395 6.094020 5.053658 6.534142 5.543544 6.275359 1.795529 1.784583 0.000000 2.5104969 1.2323091 1.0426119 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3166 LenP2D= 11529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.729209387778 -403.736922541771 -0.007713153993 -403.910415909529 -0.173493367758 -403.843320721865 0.067095187664 -403.987427476567 -0.144106754702 -404.005145847481 -0.017718370914 -404.005344144592 -0.000198297110 -404.005406173861 -0.000062029269 -404.005406650408 -0.000000476547 -404.005366401511 0.000040248896 -404.005366588367 -0.000000186856 -404.005366573840 0.000000014527 -404.005366599899 -0.000000026059 -404.005366601352 -0.000000001453 -404.005366601524 -0.000000000172 -404.005366601533 -0.000000000009 -404.005366601529 0.000000000004 -404.005366602 17 4.023321858980e+02 -1.903261394864e+03 6.158220768769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24078920. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45925448e+00 8.09266907e-01 1.77598141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062195546 -0.036337465 -0.011183602 0.001694238 0.027998397 0.014101803 -0.000231799 -0.008091863 -0.003485370 0.000889635 0.003618682 0.004037506 0.002108112 -0.001725759 0.007509933 0.057261251 0.018931442 0.006812485 0.002559613 -0.002165977 0.003493788 0.001004758 0.002482275 -0.004232183 -0.012277509 0.002537961 -0.001006238 -0.000467064 -0.000369476 -0.002860825 0.002267874 -0.002199354 0.000929698 -0.000326715 -0.000188899 -0.006824648 -0.000479341 -0.009677292 -0.005342048 0.003319152 -0.004729640 -0.004855398 0.004283554 0.005707678 0.001406152 -0.004143453 -0.000909921 0.003822235 0.003595239 -0.006136886 -0.002309437 -0.004941449 0.002056604 -0.001614567 0.004572170 0.004820989 0.002935327 0.000503832 0.005505056 0.003547599 0.003583766 0.000474979 -0.005147880 -0.002580319 -0.001601530 0.000265669 0.062195546 0.012865517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.013283126626 -404.013340835581 -0.000057708955 -404.013339806536 0.000001029045 -404.013341270104 -0.000001463568 -404.013344950723 -0.000003680619 -404.013345119472 -0.000000168749 -404.013345054936 0.000000064535 -404.013345169923 -0.000000114987 -404.013345178385 -0.000000008462 -404.013345178583 -0.000000000198 -404.013345178597 -0.000000000014 -404.013345178604 -0.000000000007 -404.013345179 12 4.019506784185e+02 -1.894994332645e+03 6.119112913596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24077956. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -18.723209 -14.016508 -9.987809 -9.960737 -9.911909 -9.904026 -9.897350 -9.895506 -9.883037 -0.934907 -0.854362 -0.725402 -0.710359 -0.632378 -0.624545 -0.573949 -0.531179 -0.510743 -0.441436 -0.426487 -0.400731 -0.389295 -0.378269 -0.361916 -0.357101 -0.344573 -0.337237 -0.331637 -0.330938 -0.317108 -0.308153 -0.285762 -0.281366 -0.210041 -0.190742 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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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13251 0.85920 0.97331 0.84958 1.11408 1.14471 1.12073 0.30289 0.36489 0.39563 1.15921 0.83110 0.82628 0.71857 0.96117 1.03814 1.10293 0.09033 0.28144 0.38233 1.17446 0.81405 0.73823 0.46055 0.83408 0.82332 0.86526 -0.04983 0.01770 -0.02562 1.17430 0.81417 0.72380 0.65589 0.85972 0.88091 0.92077 0.08783 0.13664 0.23934 1.17430 0.81414 0.72559 0.56832 0.86585 0.85815 0.90644 0.02333 0.08589 0.14838 1.17460 0.81410 0.79186 0.24629 0.83756 0.84902 0.78007 0.05553 0.15330 0.17250 1.17427 0.81427 0.72659 0.69196 0.90814 0.90878 0.88657 0.20640 0.21267 0.17250 1.17426 0.81427 0.72568 0.70365 0.90371 0.91542 0.88942 0.19654 0.22302 0.18093 1.17424 0.81434 0.72538 0.70145 0.89076 0.89819 0.91990 0.17630 0.19311 0.22612 0.51329 0.26589 0.51459 0.26379 0.51258 0.23990 0.49171 0.20263 0.51044 0.27540 0.50997 0.27711 0.51079 0.25975 0.51044 0.27759 0.50948 0.25892 0.50936 0.27144 0.51096 0.27841 0.51006 0.27634 0.50710 0.24340 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 O N C C C C C C C H H H H H H H H H H H H H -0.257537 -0.391493 0.347796 -0.493359 -0.170391 0.125173 -0.702156 -0.726869 -0.719807 0.220822 0.221616 0.247515 0.305660 0.214154 0.212925 0.229453 0.211967 0.231599 0.219197 0.210626 0.213604 0.249505 0.00000 1.63626973e+00 7.09895714e-01 2.92688928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1590 1.8044 0.7439 4.5942 -61.3938 -56.2515 -54.2963 -6.6601 -3.8902 0.2634 -4.0799 1.0623 3.0176 -6.6601 -3.8902 0.2634 6.1151 -19.0708 18.7070 6.1091 6.8014 12.3348 -3.0979 -6.8756 3.8131 6.6065 -1042.2502 -414.9442 -284.2819 7.8659 21.2294 17.8623 -21.7332 32.9350 -25.8238 -251.1411 -221.7505 -108.2315 -12.2244 2.8121 5.8583 0 -404.0133452 3.594E-9 5.091E-5 -3.0332996,0.7898129,2.2434867,-4.9515845,-2.8922601,0.1958023 C01 [X(C7H13N1O1)] 1.6362697 0.7098957 0.2926889 @ 0.000070953 0.000015421 0.000077846 -0.000060694 -0.000015654 0.000015105 -0.000060243 -0.000066673 0.000008152 -0.000129635 -0.000061840 0.000018760 0.000180149 -0.000070562 -0.000022931 -0.000069454 0.000088909 -0.000065607 0.000051942 -0.000020115 0.000058815 0.000052677 0.000038087 -0.000054225 -0.000092416 0.000061540 -0.000061329 0.000035193 0.000011419 -0.000000164 0.000024447 0.000029447 -0.000057067 -0.000046883 0.000008365 0.000015298 -0.000001136 0.000057399 0.000080648 -0.000026855 0.000040013 0.000004653 -0.000035154 -0.000034402 -0.000025203 0.000049213 0.000023771 -0.000025321 -0.000030271 0.000005160 0.000014417 0.000035809 -0.000046747 0.000019570 -0.000020739 -0.000042211 -0.000021882 0.000032182 -0.000020180 -0.000034739 0.000009713 -0.000019089 0.000045150 0.000031202 0.000017940 0.000010053 114.081 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247984 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22305.inp" -scrdir="/scratch/" chk=000247984-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 000247984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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| 0.000310 0.000082 0.015380 0.005207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.556701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.1190241319 116 268 116 35 35 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 22 22 22 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 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361491 0.000000 3.641878 1.488208 0.000000 3.654467 2.353635 1.567276 0.000000 2.516543 2.363324 2.488949 1.551836 0.000000 1.262472 1.387093 2.432709 2.433095 1.547734 0.000000 4.465455 2.497855 1.552061 2.580974 3.315533 3.354166 0.000000 4.743242 2.496143 1.543898 2.584576 3.789141 3.636415 2.543368 0.000000 3.029707 3.625934 3.845168 2.618163 1.538880 2.562629 4.816272 4.901554 0.000000 4.050726 2.862921 2.196493 1.106412 2.182042 2.940456 3.476486 2.608358 2.686626 0.000000 4.575592 3.289640 2.221522 1.103527 2.229150 3.372829 2.661657 3.127026 3.154288 1.787702 0.000000 2.927389 2.927427 2.968559 2.196721 1.110099 2.141968 3.272118 4.436124 2.165180 3.070415 2.444140 0.000000 2.665863 1.021816 2.214712 3.339229 3.340946 2.107807 2.964989 2.816412 4.533923 3.764180 4.246890 3.835775 0.000000 4.805460 2.775687 2.203194 3.542073 4.171329 3.846672 1.105900 2.815385 5.692492 4.345964 3.744614 4.143527 2.851321 0.000000 5.447674 3.458084 2.199467 2.898960 3.930400 4.272238 1.105581 2.779916 5.328014 3.691186 2.593901 3.855784 3.969712 1.788977 0.000000 4.199483 2.757538 2.203076 2.780106 3.048040 3.203104 1.104816 3.510455 4.550717 3.841046 2.764359 2.655383 3.304735 1.788523 1.792732 0.000000 5.141550 2.829580 2.202979 3.552086 4.599017 4.158736 2.772969 1.106673 5.806666 3.682964 4.080101 5.158009 2.761746 2.590620 3.081007 3.805086 0.000000 4.656719 2.712902 2.192220 2.825996 3.896307 3.669956 3.509032 1.104435 4.729335 2.444133 3.557936 4.752440 3.005459 3.810144 3.812969 4.364616 1.793477 0.000000 5.654439 3.450888 2.188610 2.849701 4.295431 4.472450 2.820486 1.105313 5.341328 2.802136 3.025377 4.858319 3.871304 3.219290 2.604304 3.819665 1.785284 1.791977 0.000000 4.072222 4.477967 4.403569 2.958854 2.195492 3.524523 5.215963 5.437092 1.105096 3.012023 3.121402 2.496540 5.445011 6.199716 5.537579 4.897340 6.418298 5.335372 5.678424 0.000000 3.299465 3.755623 3.998489 2.840817 2.190768 2.870334 5.227904 4.749019 1.105599 2.477749 3.532158 3.093461 4.591488 6.051688 5.720607 5.174167 5.678613 4.335898 5.208234 1.791664 0.000000 2.754591 4.054065 4.578848 3.551300 2.178616 2.758841 5.460199 5.724114 1.103938 3.714712 4.117422 2.523474 4.842243 6.246394 6.094019 5.053657 6.534142 5.543544 6.275359 1.795529 1.784583 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:9,7,8,4,5,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s5;s4;s4;s5;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5104968 1.2323091 1.0426119 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= 3240 NPrTT= 16159 LenC2= 3166 LenP2D= 11529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.742289551082 -403.707631941409 0.034657609673 -403.894908085983 -0.187276144573 -403.860997192448 0.033910893535 -403.983440000249 -0.122442807801 -404.013025381316 -0.029585381067 -404.013312481276 -0.000287099959 -404.013397951105 -0.000085469830 -404.013398820261 -0.000000869156 -404.013341830445 0.000056989816 -404.013342074988 -0.000000244543 -404.013342062609 0.000000012379 -404.013342101131 -0.000000038522 -404.013342106200 -0.000000005069 -404.013342106641 -0.000000000441 -404.013342106678 -0.000000000036 -404.013342106689 -0.000000000012 -404.013342107 17 4.019506523313e+02 -1.894994216029e+03 6.119111974590e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24078152. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24079535. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.17D+02 7.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 5.45D+01 2.44D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 8.92D-02 3.57D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 2.31D-05 4.21D-04. 29 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 1.29D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 6.80D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.371 1.880 79.164 0.857 -1.253 68.651 162.746 15.190 132.060 3.028 -4.343 108.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.600S 2018-01-28T03:41:33.000+01:00 -18.72321 -14.01653 -9.98781 -9.96074 -9.91191 -9.90403 -9.89735 -9.89552 -9.88303 -0.93491 -0.85437 -0.72540 -0.71036 -0.63238 -0.62454 -0.57395 -0.53118 -0.51075 -0.44144 -0.42649 -0.40073 -0.38930 -0.37827 -0.36192 -0.35710 -0.34457 -0.33724 -0.33164 -0.33094 -0.31711 -0.30815 -0.28576 -0.28137 -0.21004 -0.19074 -0.01190 0.06151 0.08002 0.09391 0.10276 0.10490 0.11136 0.11793 0.13013 0.13721 0.14783 0.15635 0.17035 0.17564 0.17977 0.18709 0.19030 0.19207 0.19883 0.21774 0.22095 0.24134 0.25809 0.27347 0.28164 0.29648 0.30122 0.32079 0.32791 0.36182 0.36734 0.37112 0.38492 0.39582 0.41336 0.42309 0.43807 0.44550 0.48580 0.49429 0.51410 0.53516 0.56742 0.60915 0.64841 0.69229 0.72514 0.79125 0.82034 0.83602 0.84517 0.89414 0.90287 0.93234 0.94424 0.97855 1.02115 1.03629 1.05326 1.09252 1.10128 1.11374 1.12198 1.13080 1.14178 1.19141 1.24766 1.25231 1.28117 1.39235 1.46145 1.70354 22.41461 22.50823 22.57852 22.62350 22.63568 22.65187 22.67291 31.49598 41.57488 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 O N C C C C C C C H H H H H H H H H H H H H -0.257558 -0.391475 0.347796 -0.493428 -0.170216 0.125053 -0.702218 -0.726811 -0.719681 0.220826 0.221608 0.247462 0.305703 0.214177 0.212942 0.229476 0.211950 0.231585 0.219175 0.210601 0.213570 0.249461 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.257558 -0.085772 0.347796 -0.050993 0.077246 0.125053 -0.045622 -0.064101 -0.046049 0.00000 -1.51868973e+00 -9.75519670e-01 9.64544867e-02 1.00370842e+02 1.88009677e+00 7.91638408e+01 8.57287137e-01 -1.25267371e+00 6.86509515e+01 -15.9508 -0.0007 -0.0004 -0.0003 4.2862 12.1304 85.8785 104.5954 198.2616 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 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 85.8059 104.5888 198.2565 216.9358 235.1499 248.0657 297.0683 307.5674 329.3048 383.1347 454.8806 498.8095 544.7735 582.5781 593.8743 681.6477 763.7150 803.4827 896.2929 905.1356 923.5357 948.3249 959.9458 993.4006 1036.1951 1075.5329 1124.5132 1152.8774 1191.1701 1214.1266 1240.9445 1262.2503 1281.4049 1296.6211 1327.9552 1368.1872 1377.2545 1389.5002 1396.2061 1459.2623 1461.8145 1468.8262 1475.5060 1479.7704 1480.6728 1482.1937 1658.9425 2973.4525 2974.5188 2978.1837 2983.2701 3000.9886 3066.3564 3072.0210 3076.3776 3079.1082 3081.2498 3087.3953 3091.9556 3552.5199 2.6183 4.6471 1.0622 1.0474 2.1028 1.3099 2.2351 2.4350 2.4704 2.2458 2.7501 2.8190 3.3608 1.5256 3.3961 4.0510 3.3343 3.1450 1.7982 1.7154 1.4131 1.9239 1.7576 1.2693 1.5052 1.6470 2.0299 2.0268 2.3519 2.9309 2.0644 1.6774 1.4429 1.8674 2.1405 1.9157 1.2383 1.2072 1.2262 1.0567 1.0553 1.0561 1.0647 1.0532 1.0701 1.0589 8.7562 1.0675 1.0481 1.0371 1.0357 1.0621 1.1004 1.1012 1.0994 1.1003 1.1004 1.0999 1.0995 1.0782 0.0114 0.0300 0.0246 0.0290 0.0685 0.0475 0.1162 0.1357 0.1578 0.1942 0.3353 0.4133 0.5877 0.3051 0.7057 1.1090 1.1458 1.1963 0.8511 0.8280 0.7101 1.0194 0.9543 0.7380 0.9522 1.1225 1.5123 1.5872 1.9662 2.5455 1.8730 1.5746 1.3959 1.8498 2.2240 2.1129 1.3839 1.3733 1.4083 1.3257 1.3287 1.3425 1.3657 1.3588 1.3822 1.3706 14.1981 5.5607 5.4638 5.4195 5.4308 5.6356 6.0962 6.1229 6.1302 6.1465 6.1556 6.1770 6.1933 8.0170 0.2987 1.1594 0.6635 0.0028 3.1274 1.7691 0.8147 2.4255 0.6478 2.5802 0.1798 7.2385 2.6878 86.3213 25.4362 27.8674 7.6535 0.1998 1.0731 1.9201 1.3564 3.1577 3.8669 2.3110 2.9782 2.2912 8.6248 6.4673 4.8248 34.6290 73.8203 18.7151 5.7229 37.7529 16.3942 57.6049 28.2971 22.5025 5.5541 2.1298 3.5880 7.0692 19.0182 6.7937 5.8108 8.9263 385.6897 0.3487 31.7998 29.2739 28.3329 31.0616 3.5048 16.0765 37.8469 33.8736 47.8220 53.3950 17.1991 15.9303 8 7 6 6 6 6 6 6 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