Gaussian 09 GINC-KIMIK2075 CBGUSER 000181068 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14137.inp" -scrdir="/scratch/" chk=000181068.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 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 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 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 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 23 10 4 5 9 11 6 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 1.4453 0.973 1.1561 1.5466 1.538 1.5437 1.1197 1.5352 1.1117 1.534 1.108 1.1065 1.5331 1.1049 1.1086 1.5349 1.1078 1.1066 1.1073 1.1068 1.4505 1.1222 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 10 10 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 23 5 9 11 9 11 11 3 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 111.208 109.5303 109.469 107.975 111.9568 109.4558 108.3639 103.9778 110.3292 107.2764 111.7922 111.7806 111.339 111.05 109.7031 110.368 109.8239 110.0268 105.7331 110.4508 110.4946 109.5068 110.2374 110.1774 105.8763 111.5439 109.7968 109.7554 109.8287 109.9052 105.8527 111.3047 109.9401 109.7515 109.8812 109.8896 105.933 112.0007 108.4031 110.8617 109.8487 110.0099 105.4967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 2 2 10 10 9 9 13 13 -1 -2 180.0743 estimate D2E/DX2|estimate D2E/DX2 180.1236 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 23 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 1 1 1 3 3 3 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 12 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 10 21 22 10 21 22 10 21 22 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 -168.3093 -48.2958 73.1451 176.1908 57.1724 -68.403 -60.7033 -179.7216 54.7029 57.0714 -61.9469 172.4776 -56.4756 -178.0633 65.8213 -178.097 60.3154 -55.8001 61.7259 -59.8618 -175.9772 172.2085 50.8512 -64.4981 -66.1349 172.5078 57.1585 54.6774 -66.6799 177.9708 -171.7996 65.9576 -50.2894 -56.6145 -178.8574 64.8956 69.2038 -53.039 -169.286 56.3747 -65.6107 178.4285 177.8916 55.9062 -60.0546 -66.12 171.8946 55.9338 55.0688 -66.9213 176.9404 177.4626 55.4725 -60.6658 -66.0435 171.9664 55.8281 -55.4285 66.5957 -177.2199 66.5385 -171.4373 -55.2529 -177.3959 -55.3717 60.8127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3615 LenP2D= 13062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.60D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00386 0.00496 0.00520 0.00618 0.01873 0.01906 0.03601 0.03780 0.04047 0.04344 0.04684 0.04823 0.04853 0.04931 0.05083 0.05472 0.05541 0.05905 0.06113 0.06264 0.07284 0.07749 0.08035 0.08051 0.08085 0.08215 0.08476 0.08687 0.09539 0.12009 0.13325 0.14878 0.15867 0.16053 0.16413 0.17338 0.18429 0.20280 0.23270 0.27332 0.27625 0.27765 0.28198 0.28824 0.29275 0.30033 0.31194 0.31679 0.32278 0.32381 0.32767 0.32799 0.32836 0.32919 0.32948 0.32956 0.33065 0.33150 0.37663 0.41159 0.52237 1.21909 RFO step: Lambda=-3.99328828D-07. 1 2 3 0.00139555 0.00000636 0.00000000 0.00000589 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79151 1.87137 2.25599 2.91516 2.92796 2.94229 2.09555 2.91501 2.10903 2.92281 2.09032 2.09890 2.92572 2.09688 2.09436 2.92357 2.09579 2.09081 2.09692 2.09050 2.78123 2.08833 2.09503 1.90518 1.92232 1.91472 1.86986 1.96479 1.90319 1.88615 1.85753 1.95156 1.91109 1.94607 1.89980 1.89693 1.94887 1.91028 1.90666 1.92488 1.90871 1.86235 1.93939 1.91539 1.89281 1.92374 1.91947 1.87155 1.94149 1.90681 1.91776 1.90795 1.92270 1.86549 1.93323 1.91167 1.91757 1.90694 1.92935 1.86372 1.97192 1.89828 1.91505 1.90968 1.89407 1.87228 3.13354 3.13370 -3.02648 -0.89752 1.20594 3.11529 0.98284 -1.10966 -0.99585 -3.12830 1.06238 1.04751 -1.08494 3.10574 -0.97249 -3.10889 1.14103 -3.11540 1.03138 -1.00188 1.07471 -1.06168 -3.09495 3.04583 0.92180 -1.12131 -1.09019 3.06897 1.02586 1.01270 -1.11133 3.12875 -3.06890 1.08214 -0.95715 -0.99160 -3.12374 1.12014 1.10259 -1.02955 -3.06884 0.97012 -1.13781 3.10397 3.09813 0.99020 -1.05120 -1.14221 3.03305 0.99164 0.97101 -1.13358 3.10759 3.09830 0.99370 -1.04830 -1.12499 3.05359 1.01159 -0.96039 1.14702 -3.09009 1.14687 -3.02891 -0.98283 -3.09138 -0.98397 1.06211 -0.00015 -0.00007 0.00019 0.00003 -0.00011 -0.00005 -0.00001 -0.00006 0.00002 -0.00001 0.00004 0.00003 -0.00011 0.00002 0.00004 0.00004 0.00002 0.00003 0.00005 0.00001 -0.00009 0.00002 0.00001 -0.00006 -0.00001 0.00005 -0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00019 -0.00001 -0.00002 0.00003 0.00002 0.00005 0.00006 -0.00003 0.00000 0.00007 -0.00004 -0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00009 -0.00003 -0.00001 -0.00031 -0.00017 -0.00003 0.00015 0.00006 -0.00002 0.00002 -0.00017 0.00005 0.00014 0.00001 0.00002 -0.00004 -0.00001 -0.00006 -0.00002 0.00004 -0.00003 0.00009 -0.00022 0.00000 0.00016 0.00006 -0.00005 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00004 0.00009 -0.00009 -0.00005 0.00007 -0.00004 0.00003 0.00009 -0.00005 0.00003 0.00001 -0.00001 -0.00007 0.00009 0.00005 -0.00041 -0.00188 -0.00195 -0.00188 0.00039 0.00044 0.00047 0.00032 0.00037 0.00041 0.00041 0.00046 0.00050 -0.00012 -0.00012 -0.00018 0.00000 0.00000 -0.00006 -0.00005 -0.00005 -0.00010 0.00002 0.00004 -0.00009 -0.00018 -0.00016 -0.00029 -0.00015 -0.00013 -0.00026 -0.00033 -0.00027 -0.00043 -0.00051 -0.00044 -0.00060 -0.00051 -0.00044 -0.00060 0.00000 0.00007 0.00000 -0.00006 0.00002 -0.00006 0.00005 0.00012 0.00005 0.00022 0.00037 0.00025 0.00013 0.00027 0.00016 0.00020 0.00035 0.00023 -0.00005 -0.00020 -0.00010 -0.00009 -0.00024 -0.00014 0.00000 -0.00015 -0.00005 -0.00015 -0.00012 0.00002 0.00033 -0.00020 -0.00016 -0.00008 -0.00007 0.00004 -0.00011 0.00012 0.00004 -0.00018 0.00004 0.00004 0.00004 0.00005 0.00009 0.00013 0.00002 -0.00021 0.00006 0.00001 0.00023 0.00030 0.00039 0.00002 -0.00065 -0.00013 0.00009 -0.00046 -0.00048 0.00018 0.00025 0.00043 0.00010 0.00007 -0.00019 -0.00001 0.00011 0.00009 -0.00008 0.00032 -0.00010 -0.00021 -0.00007 0.00015 -0.00012 -0.00001 0.00002 -0.00002 0.00016 0.00007 -0.00022 0.00004 0.00005 -0.00025 0.00029 0.00007 -0.00021 -0.00008 -0.00021 0.00013 0.00022 0.00002 -0.00008 -0.00052 -0.00036 -0.00716 -0.00745 -0.00750 -0.00184 -0.00110 -0.00166 -0.00219 -0.00145 -0.00201 -0.00186 -0.00112 -0.00168 0.00047 0.00041 0.00063 0.00021 0.00015 0.00037 0.00059 0.00054 0.00075 0.00160 0.00152 0.00166 0.00181 0.00174 0.00188 0.00131 0.00123 0.00138 0.00179 0.00173 0.00204 0.00105 0.00098 0.00130 0.00180 0.00173 0.00205 0.00016 -0.00005 0.00022 0.00004 -0.00016 0.00010 0.00006 -0.00015 0.00012 -0.00034 -0.00076 -0.00040 -0.00030 -0.00071 -0.00035 -0.00039 -0.00080 -0.00044 -0.00018 0.00009 0.00005 -0.00007 0.00020 0.00017 -0.00020 0.00007 0.00004 -0.00018 -0.00010 0.00001 0.00015 -0.00021 -0.00018 -0.00005 -0.00005 0.00009 -0.00006 0.00009 0.00004 -0.00012 0.00000 0.00001 0.00010 0.00003 0.00008 0.00012 0.00000 -0.00012 0.00003 0.00000 -0.00008 0.00013 0.00035 0.00018 -0.00059 -0.00015 0.00011 -0.00063 -0.00043 0.00032 0.00025 0.00045 0.00006 0.00006 -0.00025 -0.00003 0.00015 0.00006 0.00000 0.00010 -0.00009 -0.00005 0.00000 0.00010 -0.00006 -0.00002 0.00002 -0.00008 0.00010 0.00011 -0.00013 -0.00005 -0.00001 -0.00018 0.00025 0.00010 -0.00012 -0.00012 -0.00018 0.00015 0.00021 -0.00005 0.00001 -0.00047 -0.00077 -0.00904 -0.00940 -0.00939 -0.00145 -0.00067 -0.00119 -0.00186 -0.00108 -0.00160 -0.00145 -0.00066 -0.00118 0.00035 0.00029 0.00045 0.00021 0.00015 0.00031 0.00055 0.00049 0.00065 0.00162 0.00156 0.00158 0.00164 0.00158 0.00159 0.00116 0.00110 0.00111 0.00146 0.00146 0.00161 0.00054 0.00054 0.00070 0.00129 0.00129 0.00144 0.00015 0.00003 0.00022 -0.00002 -0.00015 0.00005 0.00011 -0.00002 0.00017 -0.00012 -0.00039 -0.00014 -0.00017 -0.00044 -0.00019 -0.00019 -0.00046 -0.00021 -0.00023 -0.00011 -0.00005 -0.00015 -0.00004 0.00003 -0.00019 -0.00008 -0.00001 2.79133 1.87127 2.25601 2.91531 2.92775 2.94211 2.09549 2.91495 2.10912 2.92275 2.09041 2.09895 2.92561 2.09689 2.09437 2.92368 2.09582 2.09088 2.09704 2.09050 2.78110 2.08835 2.09503 1.90510 1.92245 1.91507 1.87004 1.96420 1.90304 1.88626 1.85691 1.95113 1.91141 1.94632 1.90025 1.89699 1.94893 1.91003 1.90663 1.92503 1.90877 1.86235 1.93949 1.91530 1.89276 1.92374 1.91957 1.87149 1.94147 1.90682 1.91768 1.90806 1.92280 1.86535 1.93318 1.91167 1.91739 1.90719 1.92945 1.86361 1.97179 1.89810 1.91520 1.90989 1.89402 1.87228 3.13307 3.13293 -3.03553 -0.90691 1.19655 3.11384 0.98217 -1.11085 -0.99772 -3.12938 1.06078 1.04606 -1.08560 3.10456 -0.97215 -3.10860 1.14147 -3.11520 1.03154 -1.00158 1.07526 -1.06119 -3.09430 3.04745 0.92336 -1.11974 -1.08855 3.07055 1.02745 1.01386 -1.11023 3.12986 -3.06745 1.08360 -0.95554 -0.99106 -3.12320 1.12084 1.10388 -1.02826 -3.06740 0.97027 -1.13779 3.10419 3.09811 0.99005 -1.05116 -1.14210 3.03302 0.99182 0.97089 -1.13397 3.10745 3.09813 0.99326 -1.04850 -1.12518 3.05314 1.01138 -0.96062 1.14690 -3.09014 1.14671 -3.02895 -0.98280 -3.09157 -0.98405 1.06210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000036 0.008216 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039401e-06 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 23 10 4 5 9 11 6 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 1.4772 0.9903 1.1938 1.5426 1.5494 1.557 1.1089 1.5426 1.116 1.5467 1.1062 1.1107 1.5482 1.1096 1.1083 1.5471 1.109 1.1064 1.1096 1.1062 1.4718 1.1051 1.1086 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 10 10 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 2 10 9 13 -1 179.5388 -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 D61 D62 D63 D64 D65 23 23 23 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 1 1 1 3 3 3 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 12 1 6 12 1 6 12 1 6 12 7 13 14 7 13 14 7 13 14 10 21 22 10 21 22 10 21 22 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 -173.4048 -51.4239 69.0952 178.4929 56.3125 -63.5791 -57.0582 -179.2386 60.8698 60.0179 -62.1625 177.946 -55.7196 -178.1262 65.3761 -178.4995 59.094 -57.4038 61.5766 -60.83 -177.3277 174.513 52.815 -64.2465 -62.4631 175.8389 58.7774 58.0236 -63.6744 179.2641 -175.8353 62.0021 -54.8409 -56.8148 -178.9774 64.1796 63.1738 -58.9888 -175.8318 55.5837 -65.1919 177.8445 177.5098 56.7342 -60.2294 -65.4437 173.7807 56.8171 55.635 -64.9495 178.0521 177.5195 56.935 -60.0634 -64.4574 174.9581 57.9597 -55.0263 65.7192 -177.0492 65.7106 -173.5438 -56.3122 -177.123 -56.3775 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151361 0.000000 2.358107 3.492759 0.000000 1.445306 4.916556 1.546580 0.000000 3.732621 3.830726 1.538007 2.519477 0.000000 2.446929 6.026979 2.551791 1.535201 2.968713 0.000000 4.221881 5.168542 2.532473 2.942872 1.533989 2.533030 0.000000 3.791369 6.216747 2.975176 2.520324 2.537359 1.533117 1.534882 0.000000 2.810101 2.606578 1.543700 2.523169 2.554204 3.901531 3.912172 4.396627 0.000000 4.072868 1.156082 2.482860 3.820209 3.062386 5.027912 4.468608 5.328663 1.450498 0.000000 2.549614 3.502338 1.119717 2.171292 2.183220 2.792863 2.791673 3.351547 2.173916 2.690393 0.000000 2.068621 5.282438 2.214448 1.111719 2.860461 2.198831 3.424589 2.864821 2.750702 4.147975 3.113131 0.000000 4.528927 3.206144 2.177653 3.485673 1.107993 3.973386 2.175678 3.495193 2.802265 2.742575 2.513143 3.868206 0.000000 4.111113 4.212612 2.185072 2.813622 1.106533 3.399840 2.177184 2.837371 2.776331 3.408154 3.106094 2.706705 1.765490 0.000000 2.764350 6.994745 3.512330 2.182995 3.970231 1.104913 3.492466 2.177889 4.702228 5.945424 3.801575 2.503533 5.018533 4.224164 0.000000 2.629682 6.092302 2.833566 2.173155 3.399272 1.108649 2.834777 2.179930 4.233616 5.188046 2.615312 3.102683 4.226057 4.093161 1.766393 0.000000 4.417591 5.199528 2.823242 3.381742 2.175198 2.833801 1.107816 2.176391 4.253124 4.623757 2.623231 4.118769 2.485129 3.090063 3.839998 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0.69999 -0.03471 -0.40047 0.64376 0.03832 0.23199 -0.11890 -0.31667 0.19941 -0.16209 0.21557 -0.12665 -0.08214 -0.00581 0.28494 -0.08646 -0.33006 0.05578 -0.51415 -0.14329 -0.03853 0.00568 0.00710 -0.02406 -0.02280 -0.01606 0.02475 0.05075 0.00647 -0.02248 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13228 0.85953 0.93868 0.91228 1.14468 1.01931 1.30227 0.38619 0.26572 0.50082 1.16033 0.82969 0.94462 0.72246 1.00744 0.88242 0.86457 0.17248 0.20643 0.20730 1.17434 0.81407 0.72688 0.55314 0.83724 0.87255 0.90702 -0.00134 0.00070 0.13391 1.17445 0.81405 0.74377 0.54484 0.90477 0.73539 0.90470 0.07961 0.02802 0.16810 1.17426 0.81422 0.72094 0.63454 0.89787 0.86866 0.90537 0.14071 0.11501 0.19056 1.17427 0.81418 0.72416 0.62838 0.88140 0.88012 0.91176 0.12568 0.13148 0.19573 1.17428 0.81425 0.72263 0.62425 0.85564 0.90173 0.90781 0.05499 0.16299 0.19127 1.17428 0.81427 0.72324 0.61563 0.89672 0.85748 0.91116 0.13911 0.07251 0.19200 1.17420 0.81419 0.72326 0.67147 0.84599 0.93808 0.92173 0.06683 0.19061 0.16680 1.17461 0.81367 0.78396 0.30950 0.91116 0.81979 0.81045 0.15179 0.19782 0.20332 0.50794 0.24492 0.51798 0.27639 0.51355 0.24521 0.51413 0.28797 0.51571 0.29133 0.51011 0.26735 0.51337 0.28462 0.51466 0.27693 0.51412 0.28600 0.51469 0.27729 0.49284 0.21189 0.50318 0.25869 0.49567 0.16298 5.5765 0.8089 1.7711 5.9067 -74.8512 -59.1925 -59.8339 -0.3565 -3.9005 1.2739 -10.2254 5.4334 4.7920 -0.3565 -3.9005 1.2739 74.2268 9.4537 0.4136 7.6894 24.5266 13.2658 -3.8297 0.2992 1.9465 1.6235 -1793.6628 -591.4112 -136.8731 4.2332 -66.6105 73.7872 -3.2071 -12.6831 -1.1704 -322.4526 -275.6155 -133.8317 -5.4884 -3.8577 9.4611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290569 0.000000 2.418853 3.568358 0.000000 1.477203 4.991158 1.542635 0.000000 3.803168 3.868470 1.549411 2.535035 0.000000 2.501049 6.102160 2.550207 1.542555 2.972795 0.000000 4.316894 5.228937 2.561660 2.974752 1.546685 2.547341 0.000000 3.864775 6.290312 2.997186 2.549006 2.553315 1.548226 1.547089 0.000000 2.841600 2.665541 1.556993 2.534498 2.584001 3.917687 3.956364 4.437125 0.000000 4.162623 1.193821 2.525818 3.859344 3.086058 5.071151 4.516352 5.380953 1.471762 0.000000 2.619330 3.604202 1.108915 2.148819 2.179828 2.773139 2.809244 3.359720 2.173691 2.750065 0.000000 2.127957 5.324025 2.176657 1.116050 2.793205 2.174435 3.361458 2.804804 2.766426 4.162912 3.073792 0.000000 4.596096 3.218690 2.183049 3.493186 1.106152 3.975299 2.191396 3.514076 2.818153 2.747451 2.513461 3.801593 0.000000 4.145931 4.237785 2.183729 2.813840 1.110690 3.390808 2.182864 2.837053 2.803265 3.419747 3.095249 2.611621 1.778623 0.000000 2.776651 7.070364 3.508942 2.183390 3.979897 1.109623 3.512587 2.194523 4.714118 5.986338 3.780554 2.499244 5.025893 4.218899 0.000000 2.700048 6.151025 2.810010 2.165614 3.377303 1.108287 2.829435 2.190378 4.223775 5.212868 2.574073 3.083258 4.199594 4.065383 1.785551 0.000000 4.510309 5.269839 2.841890 3.395400 2.180228 2.830267 1.109047 2.181433 4.284262 4.675048 2.637247 4.056181 2.500425 3.094632 3.842910 2.661302 0.000000 5.371031 5.744773 3.517787 3.974670 2.186361 3.509280 1.106408 2.190348 4.762939 5.164969 3.822383 4.176031 2.531147 2.497283 4.357081 3.844052 1.779580 0.000000 4.209458 6.610464 3.415678 2.831154 2.837504 2.185635 2.181126 1.109643 4.635579 5.659623 4.053113 2.629636 3.845948 2.670134 2.508447 3.103040 3.093519 2.497149 0.000000 4.677177 7.235141 3.998008 3.506525 3.515986 2.187453 2.195090 1.106243 5.489025 6.379771 4.176806 3.813827 4.359743 3.849441 2.532011 2.514082 2.503142 2.543751 1.778763 0.000000 2.389900 3.208290 2.179998 2.699025 3.523387 4.148779 4.736289 4.995803 1.105095 2.113924 2.513807 3.024242 3.834460 3.787946 4.798670 4.350442 4.959758 5.647666 5.244109 6.006083 0.000000 3.278220 3.198713 2.195097 2.808927 2.822847 4.237959 4.249755 4.604447 1.108643 2.105195 3.094629 2.578530 3.158457 2.585982 4.908972 4.786330 4.817891 4.919290 4.533404 5.705454 1.782666 0.000000 0.990286 6.274318 3.290168 2.030509 4.541099 2.626414 4.847863 4.093531 3.777269 5.136498 3.496953 2.451296 5.426507 4.800021 2.485958 2.875283 5.070082 5.877521 4.363608 4.773673 3.297487 4.074266 0.000000 2.0094171 0.8959883 0.6568527 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3609 LenP2D= 13022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.792555461732 -441.827820578974 -0.035265117242 -441.970634508026 -0.142813929051 -441.963007112962 0.007627395063 -442.011262806177 -0.048255693215 -442.013307975506 -0.002045169328 -442.013352989619 -0.000045014114 -442.013357841591 -0.000004851972 -442.013526052993 -0.000168211402 -442.013526379556 -0.000000326563 -442.013526320824 0.000000058732 -442.013526402221 -0.000000081398 -442.013526414446 -0.000000012224 -442.013526414679 -0.000000000233 -442.013526414688 -0.000000000010 -442.013526414696 -0.000000000007 -442.013526415 16 4.400414656916e+02 -2.096686468174e+03 6.808975386001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19397987e+00 3.18234807e-01 6.96822008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015309936 0.015092266 -0.009435618 -0.070421677 -0.036968793 -0.031188568 0.005537482 -0.002279518 0.003861726 -0.001728323 -0.000309372 -0.008353202 -0.006404064 -0.005944707 -0.003385498 0.001599351 -0.001637957 0.001159858 0.000860986 -0.008425763 -0.000275998 0.009518015 -0.005404064 -0.000446238 0.005559004 0.019210745 0.003780950 0.057830788 0.032858785 0.029367589 0.002437913 0.000807536 0.007337564 0.000511199 -0.008884608 0.002353480 0.000103604 0.000605622 -0.000184924 0.001283079 0.001505445 0.002403741 0.001693186 0.002371447 0.002580478 -0.003549340 -0.000243808 0.000308392 -0.000341298 0.001629132 -0.000956700 0.000273460 -0.000322958 0.000493162 -0.001218144 0.000126709 0.001624666 0.000493483 -0.000044749 0.000031592 -0.000838425 -0.009385685 0.000357741 -0.000121019 -0.002627522 -0.003128791 0.012230678 0.008271814 0.001694601 0.070421677 0.014485705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.019888206694 -442.020113336228 -0.000225129534 -442.020115405170 -0.000002068942 -442.020116748636 -0.000001343466 -442.020298680284 -0.000181931648 -442.020297157625 0.000001522659 -442.020299233457 -0.000002075832 -442.020299255624 -0.000000022167 -442.020299286749 -0.000000031126 -442.020299287221 -0.000000000471 -442.020299287284 -0.000000000063 -442.020299287288 -0.000000000005 -442.020299287 12 4.396753055273e+02 -2.085864057798e+03 6.756924465001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.768622 -14.004923 -9.960749 -9.941377 -9.934811 -9.920935 -9.906591 -9.905080 -9.902024 -9.900809 -0.935901 -0.828502 -0.770043 -0.719924 -0.675198 -0.648578 -0.567668 -0.546462 -0.512849 -0.465765 -0.457194 -0.432363 -0.417925 -0.400733 -0.383597 -0.373247 -0.359280 -0.348291 -0.327530 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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 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13235 0.85946 0.94245 0.92789 1.13683 0.99708 1.30355 0.38888 0.27400 0.50622 1.16042 0.82964 0.95134 0.74772 0.98883 0.87549 0.84929 0.18293 0.21839 0.22272 1.17434 0.81408 0.72698 0.55353 0.83369 0.86850 0.91250 -0.00273 -0.00060 0.14567 1.17447 0.81406 0.74109 0.55108 0.90176 0.72221 0.90798 0.08138 0.01646 0.16664 1.17429 0.81422 0.72099 0.64093 0.89654 0.86160 0.90309 0.13973 0.11186 0.18869 1.17430 0.81419 0.72395 0.62937 0.87725 0.87333 0.91148 0.12023 0.12796 0.19669 1.17430 0.81426 0.72248 0.62983 0.84937 0.89925 0.90707 0.05616 0.15960 0.19024 1.17430 0.81428 0.72317 0.62374 0.89441 0.85080 0.90886 0.14048 0.07529 0.18877 1.17423 0.81418 0.72598 0.66747 0.83465 0.93657 0.92591 0.06253 0.18310 0.16904 1.17468 0.81373 0.78821 0.34010 0.89720 0.80765 0.78955 0.14365 0.19871 0.20985 0.51264 0.24737 0.51572 0.30176 0.51350 0.24512 0.51249 0.29478 0.51373 0.29767 0.51044 0.27081 0.51285 0.28643 0.51430 0.27773 0.51310 0.29067 0.51433 0.27681 0.49975 0.20115 0.50480 0.25924 0.48811 0.17183 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 O N C C C C C C C C H H H H H H H H H H H H H -0.468706 -0.026769 -0.025966 -0.077129 -0.451935 -0.448743 -0.402562 -0.394079 -0.493661 -0.163318 0.239997 0.182511 0.241385 0.192727 0.188602 0.218756 0.200712 0.207972 0.196233 0.208866 0.299096 0.235953 0.340058 0.00000 2.20950916e+00 2.88107823e-01 6.86766955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6160 0.7323 1.7456 5.9265 -75.3199 -59.6445 -60.0383 -0.8900 -3.0953 1.6395 -10.3190 5.3564 4.9626 -0.8900 -3.0953 1.6395 79.1888 8.3328 -0.1376 8.8983 25.9649 12.1615 -3.8299 -0.1189 3.2426 2.6124 -1844.1835 -611.2470 -133.7871 -5.7468 -56.0143 71.0359 0.8318 -8.7521 -1.8403 -330.9510 -280.6744 -137.9222 -3.6828 0.6008 7.6831 0 -442.0202993 3.347E-9 6.523E-5 -7.6719198,3.9823597,3.6895601,-0.6616594,-2.3012582,1.2189337 C01 [X(C8H13N1O1)] 2.2095092 0.2881078 0.686767 @ 0.000054163 -0.000141420 -0.000105269 -0.000138673 -0.000095886 -0.000083778 -0.000039794 0.000048829 -0.000069503 0.000107012 0.000048521 0.000085474 0.000032362 0.000073633 -0.000035931 -0.000034283 -0.000126056 0.000026871 -0.000028144 0.000073955 0.000015489 -0.000066263 0.000068911 -0.000053622 -0.000053194 -0.000156309 -0.000033696 0.000191742 0.000157590 0.000160377 0.000001412 0.000002264 0.000010862 0.000040494 0.000042058 0.000023703 -0.000056224 0.000019316 -0.000016806 -0.000012592 0.000001039 0.000025039 0.000015438 0.000005775 0.000023249 -0.000011441 0.000028507 -0.000038740 -0.000019564 -0.000022379 -0.000028082 -0.000008754 -0.000037911 -0.000017103 0.000043406 -0.000003470 0.000037658 0.000019665 0.000032719 -0.000013048 0.000029367 0.000021140 -0.000008823 -0.000003898 -0.000000786 0.000011548 -0.000062237 -0.000040039 0.000084131 126.0917 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000181068 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14646.inp" -scrdir="/scratch/" chk=000181068-Freq.chk nprocshared=4 mem=3GB #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 000181068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 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 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 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 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| 0.000480 0.000111 0.030460 0.006621 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.620447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.4760030506 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.290569 0.000000 2.418852 3.568357 0.000000 1.477202 4.991159 1.542636 0.000000 3.803168 3.868470 1.549411 2.535035 0.000000 2.501049 6.102161 2.550208 1.542555 2.972795 0.000000 4.316893 5.228937 2.561661 2.974753 1.546685 2.547341 0.000000 3.864776 6.290313 2.997187 2.549006 2.553315 1.548226 1.547089 0.000000 2.841600 2.665541 1.556993 2.534498 2.584001 3.917688 3.956364 4.437126 0.000000 4.162623 1.193821 2.525818 3.859344 3.086058 5.071151 4.516351 5.380953 1.471761 0.000000 2.619329 3.604202 1.108914 2.148819 2.179828 2.773139 2.809245 3.359720 2.173690 2.750065 0.000000 2.127957 5.324026 2.176658 1.116050 2.793205 2.174435 3.361458 2.804804 2.766428 4.162913 3.073792 0.000000 4.596095 3.218690 2.183049 3.493186 1.106152 3.975299 2.191396 3.514076 2.818152 2.747451 2.513461 3.801593 0.000000 4.145931 4.237785 2.183730 2.813840 1.110691 3.390808 2.182863 2.837053 2.803266 3.419747 3.095250 2.611622 1.778622 0.000000 2.776650 7.070364 3.508942 2.183390 3.979896 1.109623 3.512587 2.194523 4.714118 5.986338 3.780553 2.499244 5.025893 4.218899 0.000000 2.700048 6.151025 2.810010 2.165614 3.377303 1.108288 2.829435 2.190378 4.223775 5.212868 2.574072 3.083259 4.199593 4.065383 1.785551 0.000000 4.510309 5.269840 2.841890 3.395401 2.180227 2.830267 1.109047 2.181433 4.284262 4.675048 2.637248 4.056181 2.500425 3.094632 3.842910 2.661302 0.000000 5.371031 5.744773 3.517787 3.974670 2.186360 3.509280 1.106408 2.190348 4.762939 5.164969 3.822383 4.176031 2.531148 2.497284 4.357081 3.844051 1.779579 0.000000 4.209458 6.610464 3.415679 2.831154 2.837504 2.185635 2.181126 1.109643 4.635579 5.659623 4.053113 2.629635 3.845948 2.670134 2.508447 3.103040 3.093519 2.497149 0.000000 4.677177 7.235142 3.998008 3.506524 3.515986 2.187452 2.195090 1.106242 5.489025 6.379771 4.176806 3.813826 4.359743 3.849441 2.532011 2.514082 2.503142 2.543750 1.778763 0.000000 2.389900 3.208290 2.179998 2.699026 3.523388 4.148780 4.736289 4.995803 1.105095 2.113924 2.513807 3.024243 3.834460 3.787946 4.798670 4.350442 4.959759 5.647666 5.244109 6.006083 0.000000 3.278219 3.198713 2.195096 2.808927 2.822847 4.237960 4.249754 4.604447 1.108643 2.105195 3.094628 2.578530 3.158457 2.585982 4.908971 4.786330 4.817890 4.919290 4.533404 5.705454 1.782666 0.000000 0.990286 6.274317 3.290167 2.030509 4.541099 2.626414 4.847863 4.093531 3.777269 5.136497 3.496952 2.451296 5.426506 4.800021 2.485957 2.875283 5.070082 5.877521 4.363608 4.773672 3.297486 4.074265 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,2,1/CRV:6.2,9.1/rA:23ON1CCCCCCCC2HHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s2s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0094173 0.8959882 0.6568527 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= 3741 NPrTT= 18777 LenC2= 3609 LenP2D= 13022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.68D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.810196674235 -441.835782977209 -0.025586302974 -441.959175945616 -0.123392968407 -441.382277321254 0.576898624362 -441.945831837757 -0.563554516503 -442.020035568574 -0.074203730816 -442.020119255401 -0.000083686827 -442.020189343513 -0.000070088112 -442.020205787268 -0.000016443755 -442.020269856497 -0.000064069229 -442.020269954481 -0.000000097984 -442.020269867139 0.000000087343 -442.020270012919 -0.000000145781 -442.020270016218 -0.000000003298 -442.020270016297 -0.000000000079 -442.020270016294 0.000000000003 -442.020270016300 -0.000000000006 -442.020270016 17 4.396754293177e+02 -2.085864209243e+03 6.756925068583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33092715. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.05D+02 3.55D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 8.14D+01 2.80D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 4.42D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 2.38D-04 1.70D-03. 33 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 2.40D-08 4.72D-05. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 1.50D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 4.64D-15 1.39D-09 XBig12= 3.03D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.476 6.679 89.405 3.464 1.754 70.530 164.364 22.626 143.394 14.626 6.124 125.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT685.500S 2017-09-19T21:32:10.000+02:00 -18.76862 -14.00492 -9.96074 -9.94138 -9.93481 -9.92093 -9.90658 -9.90508 -9.90202 -9.90081 -0.93590 -0.82850 -0.77004 -0.71992 -0.67520 -0.64858 -0.56767 -0.54646 -0.51285 -0.46576 -0.45719 -0.43235 -0.41793 -0.40073 -0.38360 -0.37325 -0.35928 -0.34829 -0.32753 -0.31180 -0.30690 -0.29477 -0.29226 -0.28962 -0.28191 -0.27402 -0.26622 -0.22839 -0.00599 -0.00027 0.03246 0.06697 0.08540 0.09369 0.09926 0.11359 0.11548 0.12123 0.13599 0.15029 0.15636 0.16032 0.16849 0.17116 0.18199 0.18267 0.19932 0.20147 0.20768 0.21670 0.22897 0.25338 0.26609 0.28079 0.29097 0.29477 0.30143 0.31733 0.34485 0.35011 0.35582 0.36050 0.38077 0.38734 0.41065 0.42628 0.43943 0.45643 0.46540 0.47332 0.48590 0.50106 0.51805 0.52489 0.57928 0.60416 0.65792 0.67767 0.71005 0.73086 0.76617 0.78386 0.81881 0.83808 0.89456 0.91908 0.94234 0.95534 0.99022 0.99364 1.00348 1.03311 1.06236 1.10136 1.12264 1.14046 1.16424 1.17982 1.19394 1.25802 1.28177 1.33333 1.37961 1.42418 1.47547 1.73418 22.41166 22.52118 22.57310 22.58745 22.64472 22.65251 22.67056 22.68075 31.49693 41.52337 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 O N C C C C C C C C H H H H H H H H H H H H H -0.468722 -0.026762 -0.026174 -0.077096 -0.451777 -0.448508 -0.402662 -0.394163 -0.493578 -0.163335 0.240034 0.182494 0.241389 0.192695 0.188554 0.218699 0.200734 0.207974 0.196248 0.208869 0.299087 0.235940 0.340059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.128662 -0.026762 0.213860 0.105398 -0.017693 -0.041255 0.006046 0.010954 0.041449 -0.163335 0.00000 2.18895294e+00 4.42220471e-01 6.70689625e-01 1.07475802e+02 6.67944118e+00 8.94050281e+01 3.46361592e+00 1.75422327e+00 7.05297794e+01 -23.0386 -3.5122 -0.0010 -0.0007 -0.0002 13.0047 62.4143 93.0143 130.8718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.2742 92.9842 130.8489 178.0473 238.4343 282.9844 308.2852 331.4008 348.5476 371.9587 409.2388 424.2211 463.5913 536.7264 572.5175 781.1433 814.4790 832.0983 870.5811 895.8448 925.2737 936.9328 960.7400 1012.4556 1049.4009 1057.8428 1069.3079 1099.4544 1113.0539 1130.1984 1158.5451 1195.3327 1234.3508 1249.8920 1260.0339 1277.8435 1300.8797 1313.7799 1328.2891 1331.3423 1340.1917 1344.6851 1347.0206 1394.9376 1447.9729 1464.0116 1464.5515 1469.6586 1475.7646 2194.3284 2912.1451 2962.9313 2967.4659 2974.6554 2977.0917 2983.6753 2999.2496 3029.3634 3038.7297 3040.1860 3050.7129 3059.7885 3565.9308 4.3331 4.2164 4.0092 2.2895 4.8134 1.0938 1.6737 4.5585 2.3993 2.9683 3.8480 3.8101 3.2033 2.2497 3.0925 2.0826 1.7106 1.9997 2.1588 1.6769 1.7666 4.1237 2.0770 3.5456 1.6966 1.5490 2.3323 1.7429 2.0423 1.8487 1.3382 1.3127 1.3059 1.2420 1.3028 1.2854 1.2691 1.2016 1.3463 1.3604 1.4454 1.4598 1.5096 1.6398 1.0862 1.0907 1.0918 1.0840 1.0960 12.4196 1.0826 1.0655 1.0604 1.0659 1.0613 1.0661 1.0780 1.0996 1.0955 1.0990 1.1029 1.0974 1.0662 0.0099 0.0215 0.0404 0.0428 0.1612 0.0516 0.0937 0.2950 0.1717 0.2420 0.3797 0.4040 0.4056 0.3818 0.5972 0.7487 0.6686 0.8158 0.9640 0.7929 0.8911 2.1328 1.1295 2.1414 1.1008 1.0213 1.5713 1.2413 1.4908 1.3913 1.0583 1.1050 1.1723 1.1432 1.2187 1.2366 1.2654 1.2220 1.3995 1.4207 1.5295 1.5552 1.6139 1.8800 1.3418 1.3774 1.3797 1.3794 1.4064 35.2339 5.4093 5.5110 5.5017 5.5568 5.5419 5.5920 5.7135 5.9457 5.9600 5.9847 6.0476 6.0536 7.9879 3.4628 1.4115 5.8204 0.5688 6.4598 135.0900 1.9216 6.9804 7.9944 0.5260 5.6902 3.3061 1.2028 9.1028 3.8895 0.5292 3.9982 14.1240 4.4281 2.8009 7.6724 13.4081 20.1430 68.9962 0.5657 4.9771 1.9941 0.3556 1.0059 6.7225 30.3295 1.9940 11.1646 0.9986 5.8335 9.7674 3.7070 3.6715 8.1068 4.1842 0.3748 1.6258 4.9911 1.3057 17.6354 9.6321 5.4284 20.7776 3.0325 18.2967 45.1963 27.0007 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