Gaussian 09 GINC-KIMIK2030 CBGUSER 000138007 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29656.inp" -scrdir="/scratch/" chk=000138007.chk nprocshared=4 mem=7GB #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 000138007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 3 6 17 4 6 7 9 5 8 10 5 11 12 13 14 15 16 8 18 19 1.4837 1.4845 1.0199 1.5445 1.5486 1.5154 1.0938 1.5471 1.5149 1.0941 1.5468 1.097 1.0964 1.097 1.0972 1.0964 1.0965 1.3429 1.0812 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 4 4 4 6 6 7 1 1 1 5 5 8 2 2 2 5 5 11 3 3 3 4 4 13 1 1 1 2 2 15 2 2 8 3 3 7 1 1 1 2 2 2 2 2 2 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 8 8 8 6 17 17 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 15 16 15 16 16 8 18 18 7 19 19 110.289 109.3737 109.0663 107.269 107.3471 111.6873 107.2163 111.5509 111.516 108.016 108.651 110.1425 107.9486 111.1254 110.8614 108.7494 110.7226 110.5385 109.9293 109.9033 106.9887 109.3883 110.7354 110.4045 109.9837 109.5776 106.7164 111.1035 108.4591 109.3899 110.4203 110.1651 107.204 113.5435 122.7732 123.6829 113.6949 122.7272 123.5723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 17 17 17 3 3 3 17 17 17 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 1 1 1 8 8 8 10 10 10 1 1 5 5 10 10 2 2 2 11 11 11 12 12 12 2 2 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 5 8 10 5 8 10 2 15 16 2 15 16 5 11 12 5 11 12 5 11 12 1 15 16 1 15 16 1 15 16 8 18 8 18 8 18 4 13 14 4 13 14 4 13 14 7 19 7 19 7 19 3 13 14 3 13 14 3 13 14 3 19 3 19 -61.0057 55.8527 177.4626 58.9397 175.7981 -62.5921 -0.4165 -121.957 121.4242 -120.5472 117.9124 1.2935 -57.3596 -178.2421 63.3767 57.5904 -63.2921 178.3267 -179.8801 59.2375 -59.1438 60.7232 -178.8901 -60.6648 -54.3141 66.0726 -175.7021 -176.6716 -56.2849 61.9404 -59.9029 119.8859 55.0822 -125.129 177.4614 -2.7498 62.3267 -59.0472 -177.0147 -54.9859 -176.3598 65.6728 -176.752 61.8741 -56.0934 -58.6034 122.2299 58.2981 -120.8686 -179.7727 1.0606 -1.5296 120.2978 -122.6906 119.8395 -118.3332 -1.3215 -122.6564 -0.829 116.1826 0.4375 179.5962 -179.3491 -0.1904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2473 LenP2D= 9514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.66D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00717 0.01152 0.01594 0.01815 0.01926 0.02061 0.03269 0.03694 0.04294 0.04539 0.04832 0.05071 0.05172 0.05713 0.05737 0.07226 0.07542 0.07707 0.08013 0.08244 0.08997 0.09068 0.09382 0.09799 0.11438 0.12879 0.15950 0.15992 0.17856 0.18846 0.25421 0.25870 0.26097 0.27665 0.28076 0.30014 0.32157 0.33654 0.34017 0.34041 0.34074 0.34116 0.34216 0.34369 0.34543 0.35037 0.35848 0.36102 0.44182 0.52681 RFO step: Lambda=-2.30225417D-07. 1 2 0.00081129 0.00000050 0.00000137 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.85202 2.83779 1.94768 2.96310 2.95421 2.87505 2.08636 2.96810 2.87138 2.08454 2.95890 2.08677 2.09225 2.09303 2.08979 2.09240 2.09786 2.57133 2.06974 2.06801 1.94720 1.91401 1.94259 1.87735 1.89012 1.93326 1.87186 1.92436 1.96376 1.90852 1.88790 1.88911 1.87634 1.94167 1.95926 1.90882 1.90984 1.90074 1.93616 1.93555 1.87207 1.88506 1.90215 1.92332 1.93706 1.94257 1.87365 1.90653 1.92295 1.93382 1.91099 1.90817 1.88114 1.98242 2.13083 2.16977 1.97909 2.12549 2.17861 -1.08159 0.95687 3.08376 1.07886 3.11732 -1.03898 0.02429 -2.07559 2.12744 -2.11992 2.06340 -0.01676 -1.07732 3.08172 1.04039 0.94046 -1.18368 3.05818 3.10170 0.97755 -1.06378 1.04717 -3.12883 -1.07162 -0.98264 1.12454 -3.10143 -3.12625 -1.01906 1.03815 -1.03164 2.12864 0.98972 -2.13319 3.10873 -0.01417 1.01455 -1.09150 3.13993 -1.03120 -3.13726 1.09417 3.10026 0.99421 -1.05755 -1.01595 2.12410 1.04320 -2.09993 -3.09908 0.04097 0.05796 2.14205 -2.05548 2.16616 -2.03294 0.05272 -2.03855 0.04554 2.13120 0.01335 -3.12664 3.13577 -0.00423 -0.00016 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00007 0.00001 0.00003 0.00000 0.00004 0.00003 0.00002 0.00010 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00011 0.00026 0.00021 -0.00011 -0.00013 0.00007 -0.00002 -0.00007 0.00006 -0.00008 -0.00004 -0.00018 0.00004 -0.00002 -0.00010 0.00010 -0.00006 -0.00004 0.00017 0.00006 0.00027 -0.00019 0.00000 0.00015 -0.00014 0.00016 0.00001 -0.00006 0.00006 0.00060 -0.00024 -0.00007 -0.00029 0.00011 0.00040 -0.00039 -0.00008 0.00024 -0.00030 -0.00001 0.00029 -0.00021 0.00000 0.00015 -0.00023 0.00000 0.00041 0.00006 0.00001 -0.00018 -0.00031 0.00011 0.00003 -0.00014 0.00008 0.00004 -0.00012 -0.00035 -0.00063 -0.00059 0.00017 -0.00012 -0.00008 0.00063 0.00036 0.00044 0.00023 -0.00004 0.00004 -0.00040 -0.00063 -0.00028 -0.00067 -0.00090 -0.00055 -0.00057 -0.00080 -0.00045 -0.00048 0.00004 -0.00044 -0.00031 0.00021 -0.00027 -0.00032 0.00019 -0.00028 0.00017 0.00011 -0.00013 -0.00019 -0.00002 -0.00008 -0.00056 -0.00073 -0.00050 -0.00047 -0.00063 -0.00040 0.00009 -0.00007 0.00016 0.00018 0.00033 0.00001 0.00016 -0.00042 -0.00028 0.00076 0.00111 0.00092 0.00128 0.00164 0.00145 0.00101 0.00137 0.00118 0.00013 -0.00002 0.00020 0.00004 -0.00067 -0.00036 -0.00008 -0.00007 0.00000 0.00008 0.00000 -0.00001 0.00015 0.00005 0.00009 0.00009 0.00013 0.00013 0.00010 0.00009 0.00015 0.00008 0.00009 0.00005 0.00003 0.00010 0.00010 -0.00030 0.00016 0.00022 -0.00016 -0.00008 0.00014 -0.00011 0.00032 0.00012 -0.00034 0.00015 -0.00014 -0.00006 -0.00001 -0.00005 0.00018 -0.00001 -0.00006 0.00009 0.00016 -0.00002 0.00001 -0.00008 -0.00015 0.00025 0.00011 0.00003 -0.00053 0.00020 -0.00008 -0.00006 0.00027 -0.00020 0.00008 0.00012 -0.00021 -0.00042 -0.00071 -0.00062 -0.00020 -0.00049 -0.00040 0.00074 0.00117 0.00118 0.00051 0.00094 0.00095 -0.00029 -0.00047 -0.00035 -0.00055 -0.00073 -0.00062 -0.00012 -0.00030 -0.00019 -0.00042 -0.00046 -0.00074 -0.00037 -0.00041 -0.00069 -0.00039 -0.00043 -0.00071 0.00003 -0.00030 -0.00033 -0.00066 -0.00045 -0.00078 -0.00045 -0.00060 -0.00051 -0.00058 -0.00073 -0.00064 -0.00028 -0.00043 -0.00033 0.00019 0.00027 0.00005 0.00013 -0.00008 0.00001 0.00084 0.00109 0.00086 0.00090 0.00116 0.00092 0.00094 0.00119 0.00095 0.00005 -0.00004 0.00040 0.00031 -0.00064 -0.00037 -0.00018 0.00019 0.00021 -0.00003 -0.00013 0.00006 0.00014 -0.00002 0.00015 0.00001 0.00010 -0.00005 0.00015 0.00007 0.00005 0.00018 0.00004 0.00001 0.00021 0.00016 0.00037 -0.00050 0.00015 0.00037 -0.00030 0.00008 0.00015 -0.00017 0.00037 0.00071 -0.00058 0.00008 -0.00042 0.00006 0.00039 -0.00043 0.00010 0.00023 -0.00036 0.00008 0.00045 -0.00023 0.00001 0.00007 -0.00038 0.00025 0.00052 0.00009 -0.00052 0.00002 -0.00039 0.00005 0.00030 -0.00034 0.00017 0.00016 -0.00033 -0.00077 -0.00134 -0.00121 -0.00004 -0.00061 -0.00047 0.00137 0.00152 0.00162 0.00074 0.00090 0.00099 -0.00069 -0.00110 -0.00063 -0.00122 -0.00163 -0.00117 -0.00069 -0.00110 -0.00063 -0.00090 -0.00042 -0.00118 -0.00067 -0.00020 -0.00096 -0.00071 -0.00024 -0.00100 0.00020 -0.00019 -0.00045 -0.00085 -0.00047 -0.00086 -0.00101 -0.00133 -0.00101 -0.00105 -0.00137 -0.00104 -0.00018 -0.00051 -0.00018 0.00037 0.00060 0.00006 0.00029 -0.00050 -0.00027 0.00160 0.00221 0.00178 0.00219 0.00279 0.00237 0.00195 0.00256 0.00213 0.00018 -0.00006 0.00059 0.00035 2.85138 2.83742 1.94749 2.96329 2.95442 2.87502 2.08623 2.96816 2.87152 2.08451 2.95905 2.08677 2.09234 2.09298 2.08994 2.09248 2.09791 2.57151 2.06977 2.06803 1.94740 1.91417 1.94296 1.87685 1.89027 1.93362 1.87156 1.92444 1.96391 1.90835 1.88827 1.88982 1.87577 1.94175 1.95884 1.90888 1.91022 1.90031 1.93626 1.93578 1.87171 1.88514 1.90260 1.92309 1.93707 1.94265 1.87327 1.90679 1.92347 1.93391 1.91048 1.90818 1.88075 1.98246 2.13113 2.16943 1.97926 2.12564 2.17829 -1.08236 0.95553 3.08255 1.07882 3.11671 -1.03946 0.02566 -2.07406 2.12906 -2.11918 2.06429 -0.01577 -1.07801 3.08062 1.03976 0.93925 -1.18531 3.05701 3.10101 0.97645 -1.06441 1.04627 -3.12925 -1.07280 -0.98332 1.12435 -3.10239 -3.12696 -1.01930 1.03716 -1.03144 2.12845 0.98926 -2.13403 3.10827 -0.01503 1.01354 -1.09283 3.13892 -1.03225 -3.13862 1.09313 3.10008 0.99371 -1.05773 -1.01559 2.12470 1.04326 -2.09964 -3.09959 0.04070 0.05956 2.14426 -2.05370 2.16834 -2.03014 0.05509 -2.03660 0.04810 2.13333 0.01353 -3.12671 3.13636 -0.00387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000027 0.003484 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.407472e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 3 6 17 4 6 7 9 5 8 10 5 11 12 13 14 15 16 8 18 19 1.5092 1.5017 1.0307 1.568 1.5633 1.5214 1.1041 1.5706 1.5195 1.1031 1.5658 1.1043 1.1072 1.1076 1.1059 1.1073 1.1101 1.3607 1.0953 1.0943 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 3 3 6 4 4 4 6 6 7 1 1 1 5 5 8 2 2 2 5 5 11 3 3 3 4 4 13 1 1 1 2 2 15 2 2 8 3 3 7 1 1 1 2 2 2 2 2 2 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 8 8 8 6 17 17 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 15 16 15 16 16 8 18 18 7 19 19 111.5661 109.6646 111.3022 107.5641 108.2958 110.7674 107.2496 110.2576 112.5151 109.3501 108.1686 108.2379 107.5066 111.2494 112.2575 109.3671 109.4255 108.9043 110.9335 110.8991 107.2619 108.0059 108.985 110.1979 110.9856 111.3013 107.3522 109.2363 110.1769 110.7996 109.4917 109.3299 107.7812 113.5842 122.0877 124.3187 113.3933 121.7813 124.8253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 17 17 17 3 3 3 17 17 17 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 1 1 1 8 8 8 10 10 10 1 1 5 5 10 10 2 2 2 11 11 11 12 12 12 2 2 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 7 7 7 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 5 8 10 5 8 10 2 15 16 2 15 16 5 11 12 5 11 12 5 11 12 1 15 16 1 15 16 1 15 16 8 18 8 18 8 18 4 13 14 4 13 14 4 13 14 7 19 7 19 7 19 3 13 14 3 13 14 3 13 14 3 19 3 -61.9706 54.8247 176.6863 61.8139 178.6091 -59.5293 1.3914 -118.9223 121.8936 -121.4623 118.2239 -0.9602 -61.7259 176.5697 59.6101 53.8847 -67.8197 175.2207 177.7141 56.0097 -60.9499 59.9982 -179.2688 -61.3992 -56.3014 64.4316 -177.6988 -179.1208 -58.3878 59.4818 -59.1088 121.9621 56.7065 -122.2225 178.1174 -0.8117 58.1297 -62.5382 179.9046 -59.0836 -179.7515 62.6913 177.632 56.9641 -60.5931 -58.2097 121.7019 59.7712 -120.3172 -177.5644 2.3472 3.3207 122.7303 -117.7703 124.1116 -116.4787 3.0206 -116.8004 2.6093 122.1087 0.7649 -179.1435 179.6663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.501450 0.000000 1.483691 2.557099 0.000000 2.924913 1.544482 2.524844 0.000000 2.452501 2.512701 1.547109 1.546765 0.000000 1.484466 1.548608 2.435658 2.490715 2.872721 0.000000 2.843177 1.515440 2.394515 2.465302 2.860796 2.466570 0.000000 2.435989 2.392883 1.514945 2.860206 2.476518 2.814286 1.342935 0.000000 3.455553 1.093836 3.649915 2.197843 3.483980 2.199798 2.170012 3.327444 0.000000 2.125164 3.650248 1.094080 3.488579 2.193322 3.390110 3.323573 2.161608 4.742356 0.000000 3.918116 2.188091 3.258319 1.096963 2.180025 3.463512 2.738020 3.252233 2.545556 4.142436 0.000000 3.335511 2.185323 3.276967 1.096377 2.179258 2.754413 3.432854 3.862920 2.541901 4.181736 1.763003 0.000000 2.699525 3.251243 2.190626 2.180772 1.097032 3.249073 3.857193 3.442735 4.155559 2.556380 2.899201 2.294970 0.000000 3.413424 3.263925 2.186579 2.175721 1.097227 3.883892 3.274409 2.767091 4.165000 2.515751 2.288463 2.881904 1.760634 0.000000 2.106268 2.187476 3.170865 3.459991 3.881050 1.096389 2.758176 3.216455 2.524464 4.036188 4.328797 3.755617 4.311959 4.838649 0.000000 2.118230 2.184350 3.176672 2.726897 3.244106 1.096549 3.430437 3.813082 2.555558 4.065121 3.747717 2.533348 3.305825 4.316354 1.765129 0.000000 1.019937 3.173946 2.060485 3.251306 2.630982 2.057446 3.760736 3.325797 4.073372 2.430150 4.306300 3.382336 2.440752 3.628441 2.763284 2.182942 0.000000 3.853490 2.288964 3.426250 3.300772 3.858651 3.333293 1.081179 2.140775 2.504653 4.273740 3.309049 4.240919 4.886764 4.123410 3.378721 4.271766 4.801005 0.000000 3.285310 3.424659 2.288130 3.856061 3.317362 3.820367 2.139792 1.081304 4.279258 2.491766 4.094616 4.890708 4.260881 3.345655 4.075612 4.848155 4.151081 2.540505 0.000000 2.6318918 2.5420257 2.5367836 -9.88668 -9.88443 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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 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 -13.96641 -9.91890 -9.90632 -9.89959 -9.88761 -9.88668 -9.88443 -9.88412 -0.83921 -0.73295 -0.68270 -0.67030 -0.56422 -0.54565 -0.52651 -0.47224 -0.43117 -0.42222 -0.40866 -0.37469 -0.34795 -0.34462 -0.33564 -0.33147 -0.31919 -0.29678 -0.26867 -0.25650 -0.21324 -0.15318 -0.01254 0.07324 0.10034 0.11824 0.12201 0.13116 0.13313 0.13603 0.14580 0.15639 0.17353 0.18023 0.19088 0.20999 0.22174 0.23174 0.23707 0.24225 0.26014 0.28450 0.29032 0.30449 0.31507 0.31875 0.33292 0.34105 0.35773 0.35966 0.39702 0.41137 0.41815 0.44168 0.44918 0.45828 0.46930 0.48622 0.49742 0.53486 0.53702 0.58380 0.61261 0.65976 0.69162 0.71043 0.77413 0.82888 0.91726 0.96411 0.96748 0.99376 0.99726 1.03076 1.06646 1.08519 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0.00034 0.00074 0.00467 -0.00797 -0.00698 -0.00604 -0.01886 0.01155 0.05773 -0.04086 0.00403 -0.06253 -0.07877 0.03476 0.10389 0.02329 0.02334 0.02991 0.04937 0.04534 -0.08131 0.01431 0.05550 0.02428 0.05353 0.27174 -0.01187 -0.49323 0.42739 0.43135 0.09527 0.21273 0.05958 -0.06416 -0.07025 0.01997 -0.81833 -0.15850 -0.71354 -0.84276 0.54624 -0.55050 -0.00730 0.93046 0.21611 -0.38014 0.03390 0.52339 0.60371 1.10399 2.51972 -0.34591 0.68570 -0.37683 -0.14795 0.12831 0.09347 -0.22456 0.46871 -0.69506 1.80206 1.90107 2.04176 0.95639 -1.23401 -1.44848 -1.03524 -0.71387 0.00378 -0.67659 0.07323 0.59809 0.11257 -0.33017 0.19417 0.58092 -0.35831 0.11288 1.17507 2.61107 -0.63483 -1.40526 0.82330 2.64475 -1.85143 -0.83583 1.12960 -0.04389 -0.01492 0.01521 -0.00592 0.04570 -0.03127 0.01924 0.02157 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15942 0.83085 0.84335 0.76318 0.98184 1.15023 0.89953 0.19121 0.34110 0.08523 1.17428 0.81413 0.72501 0.58651 0.91144 0.86334 0.86528 0.19385 0.04261 0.03579 1.17433 0.81413 0.73215 0.60012 0.93476 0.86441 0.80716 0.23257 0.08316 0.02864 1.17429 0.81422 0.72617 0.60520 0.87632 0.86276 0.92459 0.13004 0.09380 0.24352 1.17431 0.81419 0.72731 0.59792 0.85989 0.87966 0.92294 0.08477 0.13367 0.27600 1.17432 0.81423 0.73263 0.61011 0.79315 0.94995 0.89429 0.08453 0.27103 0.14460 1.17443 0.81409 0.75473 0.47478 0.92257 0.82616 0.84956 0.07474 0.19818 0.11495 1.17441 0.81410 0.75595 0.47700 0.91227 0.81403 0.87588 0.04173 0.16157 0.17200 0.52195 0.25200 0.52428 0.23064 0.51978 0.24310 0.52013 0.26419 0.52007 0.26147 0.51928 0.25820 0.52178 0.24842 0.52272 0.27289 0.51531 0.23248 0.52120 0.24074 0.52082 0.24535 -0.8883 -1.5170 0.0698 1.7593 -48.2948 -50.1524 -46.7047 -3.6426 -1.3827 -2.8731 0.0892 -1.7685 1.6793 -3.6426 -1.3827 -2.8731 -0.3531 4.5899 -0.2761 -3.2140 -1.2048 -4.1737 2.9718 1.5724 -3.1635 -3.6145 -335.0414 -345.5010 -318.9269 -10.4982 -0.5138 -2.7376 -2.9608 2.3220 -10.6709 -115.6280 -106.7871 -103.6266 -8.7680 1.2260 -2.3878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.499179 0.000000 1.509226 2.572758 0.000000 2.921051 1.568006 2.537523 0.000000 2.513078 2.557083 1.570650 1.565782 0.000000 1.501694 1.563301 2.489776 2.526263 2.977615 0.000000 2.851592 1.521409 2.408745 2.504218 2.886480 2.483781 0.000000 2.452891 2.413025 1.519471 2.899786 2.492300 2.852704 1.360689 0.000000 3.460500 1.104054 3.676474 2.214775 3.526927 2.204098 2.195458 3.366109 0.000000 2.129934 3.674861 1.103090 3.515386 2.222523 3.429339 3.359703 2.189821 4.778081 0.000000 3.942159 2.197676 3.317381 1.104269 2.215086 3.492616 2.803075 3.342665 2.522274 4.235252 0.000000 3.279735 2.193031 3.267784 1.107170 2.216827 2.737096 3.461221 3.887939 2.546903 4.176918 1.780682 0.000000 2.767495 3.327813 2.196716 2.218241 1.107586 3.387234 3.899452 3.454695 4.236979 2.532254 2.939323 2.357869 0.000000 3.474989 3.295106 2.211174 2.220961 1.105870 3.977582 3.272424 2.757347 4.194703 2.572823 2.362677 2.974144 1.783339 0.000000 2.151309 2.196604 3.225946 3.497614 3.981095 1.107253 2.752196 3.239006 2.527507 4.078493 4.351812 3.751437 4.454713 4.916295 0.000000 2.161356 2.196640 3.254523 2.758944 3.377218 1.110138 3.453078 3.867344 2.533442 4.130066 3.753238 2.502871 3.495456 4.447656 1.791415 0.000000 1.030666 3.209042 2.094500 3.278225 2.725253 2.107584 3.794524 3.355009 4.110898 2.419503 4.356639 3.353423 2.547303 3.733894 2.836351 2.271718 0.000000 3.868507 2.298837 3.456899 3.358040 3.898282 3.340058 1.095259 2.175206 2.527712 4.330977 3.392312 4.291820 4.944144 4.132581 3.345338 4.278638 4.840791 0.000000 3.303075 3.462188 2.293019 3.916318 3.333485 3.861839 2.179404 1.094346 4.340085 2.515606 4.221648 4.937426 4.259805 3.332844 4.095831 4.907859 4.171423 2.603155 0.000000 2.5662396 2.5034319 2.4703470 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2470 LenP2D= 9488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -327.429003296664 -327.470986831497 -0.041983534833 -327.591457860495 -0.120471028998 -327.592014065655 -0.000556205161 -327.593634145411 -0.001620079756 -327.593666520390 -0.000032374979 -327.593692827883 -0.000026307493 -327.593694038130 -0.000001210247 -327.593664918982 0.000029119147 -327.593665006362 -0.000000087380 -327.593665001432 0.000000004930 -327.593665008213 -0.000000006780 -327.593665008562 -0.000000000349 -327.593665008579 -0.000000000017 -327.593665008589 -0.000000000010 -327.593665009 15 3.262569262782e+02 -1.549262653778e+03 5.013519194010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14808186. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49494260e-01 -5.96818382e-01 2.74598253e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004570009 0.005877021 0.001318603 -0.000765741 0.004103310 -0.003336329 0.003391676 -0.000285220 -0.008437054 -0.002196246 -0.004776078 -0.000577373 -0.001493722 -0.008917207 -0.009615081 -0.002599734 0.008633918 0.006952096 -0.009694040 -0.000002913 0.005723105 0.010315666 -0.004078851 -0.001590790 -0.005248128 0.001005802 0.004073907 0.006409825 -0.000824920 0.000820393 -0.004641767 0.000492910 -0.002701899 -0.003453592 -0.001802024 0.006361377 0.005929314 -0.002470981 0.004357316 0.002272361 -0.002861052 -0.005584435 -0.004625346 0.006928174 0.000972764 -0.004879216 -0.004313019 0.006809366 0.007266285 -0.005460401 0.004536740 -0.006854564 0.006006346 -0.003671080 0.006296961 0.002745186 -0.006411626 0.010315666 0.005090150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -327.597879419943 -327.597894481106 -0.000015061163 -327.597893853931 0.000000627174 -327.597894781194 -0.000000927263 -327.597894789183 -0.000000007989 -327.597894794210 -0.000000005027 -327.597894794385 -0.000000000175 -327.597894794388 -0.000000000003 -327.597894794 8 3.258239986734e+02 -1.540285635624e+03 4.971589493177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14807379. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -13.969382 -9.923227 -9.911632 -9.902980 -9.892391 -9.890772 -9.889366 -9.888662 -0.826707 -0.724632 -0.678794 -0.663936 -0.562360 -0.539870 -0.525299 -0.466831 -0.428258 -0.416129 -0.403733 -0.371905 -0.345988 -0.343244 -0.335139 -0.328746 -0.316892 -0.292512 -0.270456 -0.256668 -0.210427 -0.153568 -0.016201 0.071330 0.093196 0.114282 0.117001 0.129546 0.130078 0.133679 0.142132 0.152814 0.164622 0.174706 0.185519 0.201411 0.214138 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0.00009 -0.00006 -0.00032 -0.00005 -0.00016 0.01584 -0.03309 0.04119 -0.05688 0.01099 -0.04533 0.10263 0.11142 0.10350 0.02230 -0.11085 -0.10032 0.02956 0.13093 0.01631 -0.04106 0.02911 0.05647 0.06515 -0.10009 0.01408 0.02115 0.00742 0.00194 0.04447 -0.02993 -0.07204 -0.00171 -0.03772 0.02017 0.03932 0.04108 0.01429 -0.05891 0.01110 -0.05843 -0.00872 -0.03200 0.07526 -0.03221 -0.03811 -0.01115 -0.06133 0.00988 0.00824 -0.05130 0.02571 -0.01769 0.06431 0.11419 -0.03555 0.10495 -0.09290 0.03655 0.00011 0.00031 -0.00016 0.03461 -0.14935 0.02130 0.06271 0.04299 -0.00546 0.07519 -0.00089 -0.07553 0.04221 -0.09606 0.08753 -0.00393 0.08007 -0.20545 -0.09209 0.10939 -0.06701 0.17880 0.08517 -0.45135 -0.87833 0.29803 0.31739 -0.07035 -0.68608 0.72409 0.26457 -0.34438 0.02147 0.00871 -0.00425 0.00791 -0.00409 0.00636 -0.00938 -0.00408 -0.00046 0.00011 0.00047 -0.00077 0.00036 0.00074 0.00033 0.00023 0.00124 0.00455 -0.00586 -0.00677 -0.00450 -0.01678 0.01481 0.06201 0.04611 0.00621 -0.06390 -0.07375 0.06022 0.10334 0.00790 -0.02346 0.03110 0.04291 0.05332 -0.07917 0.01675 0.05301 0.02830 0.06952 0.22789 -0.13322 -0.58304 0.20120 -0.44381 -0.20546 0.25527 -0.01315 -0.01870 -0.07522 0.12185 -0.74170 -0.19495 -0.59566 1.04381 -0.42408 -0.19799 -0.29983 -0.69718 0.40862 -0.37880 -0.54968 0.56738 0.28359 1.78053 1.94202 -0.38339 0.50755 -0.54905 -0.02686 0.02232 0.05755 0.00425 0.14479 -0.81174 0.32835 2.57713 1.78540 1.22706 0.66038 -1.66671 -0.86941 -0.62111 0.02471 -0.66098 0.07289 -0.69090 0.34913 0.05033 0.03291 0.53761 -0.54957 -0.12446 1.13468 2.59209 -1.04363 -1.32441 0.55501 2.04402 -2.28709 -0.62446 1.16502 -0.04224 -0.02298 0.00597 0.01030 0.04293 -0.01431 0.02744 0.02626 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15945 0.83088 0.84102 0.77229 0.97906 1.14374 0.89042 0.20299 0.34809 0.09846 1.17433 0.81414 0.72397 0.59874 0.90470 0.85434 0.85934 0.19412 0.04976 0.04544 1.17440 0.81413 0.73176 0.61272 0.92765 0.85808 0.79379 0.22278 0.08886 0.04060 1.17434 0.81425 0.72503 0.62121 0.87103 0.85198 0.91693 0.13539 0.09655 0.22010 1.17436 0.81422 0.72677 0.61307 0.85115 0.87015 0.91602 0.08994 0.13633 0.26017 1.17438 0.81425 0.73188 0.61898 0.78445 0.93995 0.88660 0.08380 0.25703 0.14441 1.17446 0.81412 0.75414 0.48603 0.91303 0.82435 0.84294 0.07362 0.19710 0.11954 1.17445 0.81412 0.75597 0.48714 0.90478 0.81157 0.86733 0.04275 0.16186 0.17185 0.51804 0.26411 0.52033 0.24146 0.51627 0.25523 0.51546 0.27567 0.51561 0.27350 0.51500 0.26561 0.51714 0.26232 0.51657 0.28517 0.50868 0.23795 0.51514 0.25380 0.51507 0.25597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C H H H H H H H H H H H -0.266406 -0.218876 -0.264764 -0.426816 -0.452166 -0.435732 -0.199339 -0.191803 0.217847 0.238212 0.228501 0.208874 0.210896 0.219390 0.220534 0.198262 0.253369 0.231060 0.228957 0.00000 -3.20478298e-01 -5.65685482e-01 5.15160016e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8146 -1.4378 0.1309 1.6577 -47.9752 -50.3180 -46.8814 -3.6867 -1.4796 -2.7719 0.4163 -1.9265 1.5102 -3.6867 -1.4796 -2.7719 0.4181 5.9677 0.7426 -3.0053 -1.0970 -3.6362 3.1525 1.7476 -3.1213 -3.7078 -336.9839 -357.1823 -327.4121 -9.0856 3.0721 -3.0087 -5.3110 4.1777 -12.8299 -117.4423 -108.0676 -106.8523 -9.7181 2.1274 -1.8470 0 -327.5978948 9.977E-9 6.969E-5 0.3095135,-1.4322801,1.1227666,-2.7410063,-1.10005,-2.060847 C01 [X(C7H11N1)] -0.3204783 -0.5656855 0.051516 @ -0.000070025 -0.000165212 -0.000087814 -0.000146942 0.000009265 0.000018295 0.000115757 0.000070588 0.000288967 0.000009085 0.000030694 -0.000022447 0.000034061 0.000091896 0.000032112 0.000178538 -0.000057517 -0.000083538 -0.000084191 0.000053988 0.000066464 0.000097644 -0.000058274 -0.000057461 0.000035687 0.000028115 -0.000001159 -0.000010875 0.000005402 -0.000063851 -0.000018534 -0.000023696 0.000007115 -0.000047133 -0.000002975 0.000013821 -0.000016206 -0.000036273 -0.000030530 0.000020879 -0.000031077 -0.000036223 -0.000072270 0.000016510 0.000010770 -0.000022828 0.000017172 0.000036554 -0.000016178 0.000016862 -0.000039428 0.000021313 0.000010744 -0.000045620 -0.000007781 0.000023785 -0.000006025 98.08160000000001 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138007 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4917.inp" -scrdir="/scratch/" chk=000138007-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 000138007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 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 (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| 0.000512 0.000118 0.014293 0.003019 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.275123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 389.7047937506 102 236 102 30 30 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.499179 0.000000 1.509226 2.572758 0.000000 2.921051 1.568006 2.537523 0.000000 2.513078 2.557083 1.570650 1.565782 0.000000 1.501694 1.563301 2.489777 2.526263 2.977615 0.000000 2.851591 1.521409 2.408745 2.504218 2.886480 2.483780 0.000000 2.452891 2.413024 1.519471 2.899786 2.492300 2.852704 1.360689 0.000000 3.460500 1.104054 3.676474 2.214776 3.526927 2.204098 2.195458 3.366109 0.000000 2.129934 3.674861 1.103090 3.515386 2.222524 3.429340 3.359704 2.189822 4.778082 0.000000 3.942159 2.197676 3.317381 1.104269 2.215085 3.492616 2.803075 3.342665 2.522275 4.235253 0.000000 3.279735 2.193031 3.267784 1.107169 2.216826 2.737096 3.461221 3.887939 2.546903 4.176918 1.780682 0.000000 2.767495 3.327813 2.196716 2.218241 1.107586 3.387234 3.899451 3.454695 4.236979 2.532254 2.939323 2.357869 0.000000 3.474989 3.295106 2.211174 2.220961 1.105869 3.977582 3.272424 2.757347 4.194703 2.572823 2.362676 2.974143 1.783339 0.000000 2.151309 2.196603 3.225946 3.497613 3.981096 1.107252 2.752196 3.239006 2.527506 4.078494 4.351812 3.751437 4.454713 4.916295 0.000000 2.161356 2.196640 3.254524 2.758944 3.377219 1.110138 3.453078 3.867345 2.533442 4.130067 3.753238 2.502871 3.495456 4.447656 1.791415 0.000000 1.030667 3.209043 2.094500 3.278225 2.725254 2.107585 3.794523 3.355009 4.110898 2.419503 4.356639 3.353423 2.547302 3.733894 2.836351 2.271719 0.000000 3.868507 2.298837 3.456900 3.358041 3.898282 3.340057 1.095259 2.175206 2.527712 4.330978 3.392313 4.291820 4.944144 4.132581 3.345338 4.278638 4.840791 0.000000 3.303075 3.462188 2.293018 3.916318 3.333485 3.861839 2.179404 1.094345 4.340084 2.515607 4.221647 4.937425 4.259805 3.332844 4.095831 4.907859 4.171423 2.603155 0.000000 C7H11N 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 98.08160000000001 AuxInfo=1/0/N:7,4,8,5,6,2,3,1/CRV:1.3,3.3/rA:19NCCCCCC3C3HHHHHHHHHHH/rB:;s1;s2;s3s4;s1s2;s2;s3s7;s2;s3;s4;s4;s5;s5;s6;s6;s1;s7;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.5662397 2.5034319 2.4703470 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= 2485 NPrTT= 12447 LenC2= 2470 LenP2D= 9488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -327.444205016696 -327.482641919936 -0.038436903240 -327.595680873551 -0.113038953615 -327.596098501773 -0.000417628222 -327.597902623493 -0.001804121720 -327.597933941498 -0.000031318005 -327.597962348121 -0.000028406623 -327.597963713152 -0.000001365031 -327.597842998688 0.000120714465 -327.597843139732 -0.000000141044 -327.597843135154 0.000000004577 -327.597843143785 -0.000000008631 -327.597843144661 -0.000000000876 -327.597843144771 -0.000000000110 -327.597843144772 -0.000000000001 -327.597843144774 -0.000000000001 -327.597843145 16 3.258242281910e+02 -1.540285813917e+03 4.971589488309e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14807551. IVT= 51196 IEndB= 51196 NGot= 402653184 MDV= 388802358 LenX= 388802358 LenY= 388791513 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14808195. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.60D-15 1.67D-09 XBig12= 1.04D+02 6.80D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.60D-15 1.67D-09 XBig12= 2.69D+01 1.90D+00. 57 vectors produced by pass 2 Test12= 3.60D-15 1.67D-09 XBig12= 6.74D-02 3.36D-02. 57 vectors produced by pass 3 Test12= 3.60D-15 1.67D-09 XBig12= 1.22D-05 5.05D-04. 27 vectors produced by pass 4 Test12= 3.60D-15 1.67D-09 XBig12= 8.46D-10 3.51D-06. 3 vectors produced by pass 5 Test12= 3.60D-15 1.67D-09 XBig12= 2.56D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 258 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.065 1.585 71.146 1.779 -3.298 67.981 144.438 7.834 113.404 9.628 -6.408 109.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.200S 2017-07-11T18:33:38.000+02:00 -13.96939 -9.92322 -9.91163 -9.90298 -9.89238 -9.89077 -9.88935 -9.88866 -0.82671 -0.72463 -0.67880 -0.66393 -0.56236 -0.53987 -0.52530 -0.46682 -0.42826 -0.41613 -0.40373 -0.37191 -0.34599 -0.34324 -0.33514 -0.32874 -0.31689 -0.29251 -0.27046 -0.25667 -0.21043 -0.15358 -0.01620 0.07134 0.09320 0.11428 0.11701 0.12955 0.13009 0.13368 0.14213 0.15281 0.16463 0.17470 0.18552 0.20141 0.21414 0.22859 0.23121 0.23946 0.25746 0.28371 0.28969 0.30300 0.31230 0.31481 0.33004 0.33902 0.34969 0.35382 0.38828 0.40688 0.41014 0.43331 0.43977 0.44718 0.46240 0.47874 0.48909 0.53377 0.54349 0.57548 0.61454 0.65691 0.67331 0.71188 0.77167 0.83061 0.90739 0.95923 0.96515 0.99000 0.99075 1.02501 1.05546 1.07905 1.08532 1.12944 1.16176 1.19281 1.20494 1.21405 1.28041 1.30505 1.50336 1.65047 22.39890 22.55955 22.59760 22.61605 22.64025 22.67776 22.72670 31.52941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C H H H H H H H H H H H -0.266561 -0.218668 -0.264383 -0.427015 -0.452051 -0.435707 -0.199454 -0.191887 0.217832 0.238153 0.228521 0.208887 0.210827 0.219335 0.220524 0.198258 0.253380 0.231059 0.228951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.013182 -0.000836 -0.026230 0.010393 -0.021889 -0.016926 0.031605 0.037064 0.00000 -7.81434098e-03 -5.89273282e-01 -2.79025326e-01 7.90651037e+01 1.58530109e+00 7.11463996e+01 1.77873795e+00 -3.29777917e+00 6.79809780e+01 -35.3343 -14.1806 -0.0010 -0.0009 -0.0008 3.1416 148.8077 278.5955 348.9559 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 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 148.7519 278.5900 348.9531 371.1148 406.3154 569.5111 579.8608 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