Gaussian 09 GINC-KIMIK2123 CBGUSER 000052344 EM64L-G09RevD.01 18-May-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 148.12040000000002 0 1 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5734.inp" -scrdir="/scratch/" chk=000052344.chk nprocshared=8 mem=31GB #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 000052344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 5 17 12 4 13 14 6 15 16 7 8 12 18 19 9 20 10 21 11 22 11 23 24 1.4429 1.3862 1.0143 1.1603 1.5265 1.0965 1.0968 1.5309 1.0983 1.0987 1.4073 1.4071 1.4695 1.0959 1.0962 1.3948 1.0867 1.3949 1.0878 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 4 4 13 3 3 3 6 6 15 1 1 7 4 4 4 12 12 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 17 17 4 13 14 13 14 14 6 15 16 15 16 16 7 8 8 12 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 123.7448 118.7588 117.494 110.7638 110.139 110.0303 109.0369 108.5505 108.2626 112.6905 109.5354 109.2335 109.677 109.5125 105.9686 120.8641 120.8497 118.2862 110.996 109.7581 109.7941 109.717 109.3513 107.1429 120.8606 121.6342 117.505 120.8501 120.1173 119.0327 119.9994 120.0371 119.9634 120.0027 120.0128 119.9844 120.0009 120.0042 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 2 2 12 12 6 6 16 16 -1 -2 180.1192 estimate D2E/DX2|estimate D2E/DX2 180.119 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 5 5 5 17 17 17 3 3 17 17 1 1 1 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 8 8 1 1 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 4 13 14 7 8 7 8 6 15 16 6 15 16 6 15 16 12 18 19 12 18 19 12 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -177.4678 61.829 -57.4435 3.1197 -117.5834 123.144 0.009 -179.9764 179.4283 -0.5571 178.0837 -59.531 56.1247 -60.5612 61.8241 177.4798 57.1788 179.5641 -64.7802 -177.1388 61.4063 -56.1188 60.5555 -60.8993 -178.4244 -55.3376 -176.7925 65.6824 -179.9638 -0.1112 0.022 179.8746 179.9732 -0.0172 -0.0126 179.997 -0.023 179.9578 -179.8815 0.0992 0.0042 179.9981 179.9948 -0.0113 0.0141 -179.992 -179.9667 0.0272 -0.0048 -179.9987 -179.9988 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4222 LenP2D= 14553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00399 0.01074 0.01410 0.01868 0.01962 0.02017 0.02066 0.02081 0.02125 0.02156 0.02157 0.02157 0.02158 0.03722 0.04473 0.04520 0.04700 0.05616 0.05884 0.06056 0.07836 0.08132 0.09157 0.11971 0.12680 0.15312 0.15968 0.15999 0.16000 0.16000 0.16003 0.16131 0.16277 0.21161 0.21883 0.21963 0.21999 0.22358 0.22929 0.23761 0.25245 0.29610 0.30116 0.33622 0.33782 0.33863 0.34051 0.34109 0.34141 0.35036 0.35170 0.35196 0.35271 0.35297 0.35766 0.39196 0.41438 0.41801 0.44922 0.45250 0.45780 0.46167 0.47337 0.50428 1.19516 RFO step: Lambda=-2.66607254D-07. 1 2 3 0.00141255 0.00000119 0.00000000 0.00000047 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.76043 2.64277 1.92590 2.25509 2.91254 2.10432 2.10310 2.93358 2.09125 2.09064 2.69531 2.69817 2.78357 2.09267 2.09268 2.66788 2.06844 2.65956 2.07493 2.67009 2.07214 2.67740 2.07177 2.06861 2.16196 2.06098 2.06004 1.92696 1.93077 1.92653 1.90854 1.90836 1.86145 1.93850 1.91622 1.91596 1.90747 1.90916 1.87541 2.12380 2.09054 2.06885 1.96575 1.92100 1.92121 1.89390 1.89416 1.86475 2.09722 2.10109 2.08487 2.10438 2.08502 2.09378 2.11442 2.07739 2.09138 2.10856 2.08062 2.09400 2.07294 2.10580 2.10445 3.13206 3.13557 -3.12535 1.04279 -1.01333 0.03871 -2.07633 2.15074 0.00291 -3.13909 3.12204 -0.01996 -3.13754 -1.02590 1.03206 -1.00933 1.10231 -3.12292 1.02283 3.13447 -1.09075 3.13991 1.02404 -1.02692 1.02313 -1.09274 3.13949 -1.02570 -3.14157 1.09066 3.14015 -0.00278 -0.00104 3.13921 -3.14085 0.00029 0.00035 3.14148 0.00090 -3.14145 -3.13937 0.00147 0.00051 -3.14144 -3.14062 0.00060 -0.00004 3.14122 -3.14087 0.00039 -0.00067 3.14126 3.14129 0.00003 0.00000 -0.00003 0.00003 -0.00034 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00009 -0.00007 -0.00002 -0.00002 0.00012 0.00003 0.00006 0.00001 0.00006 -0.00002 0.00008 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00008 0.00001 -0.00003 -0.00003 0.00008 -0.00001 -0.00001 0.00007 0.00002 -0.00003 -0.00003 -0.00004 0.00008 -0.00002 0.00008 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00009 -0.00004 -0.00005 0.00009 0.00000 0.00000 -0.00006 -0.00009 0.00005 0.00014 -0.00004 -0.00007 0.00008 0.00004 -0.00015 0.00007 0.00001 -0.00008 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00005 -0.00012 0.00005 -0.00002 -0.00004 -0.00005 0.00007 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00009 0.00040 0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00005 0.00006 0.00005 0.00005 -0.00014 0.00002 -0.00023 -0.00011 0.00005 -0.00020 -0.00014 0.00002 -0.00023 0.00021 0.00021 0.00019 0.00012 0.00012 0.00010 0.00024 0.00024 0.00022 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00014 0.00006 -0.00023 0.00002 -0.00005 0.00000 -0.00009 -0.00001 0.00005 0.00000 0.00019 -0.00019 -0.00003 -0.00005 0.00017 0.00008 0.00004 0.00004 0.00010 -0.00004 0.00015 -0.00003 0.00007 -0.00015 0.00012 0.00001 -0.00014 -0.00010 0.00010 0.00010 -0.00008 0.00014 -0.00024 0.00028 0.00027 0.00006 -0.00019 -0.00018 -0.00011 0.00008 0.00003 -0.00008 -0.00008 -0.00023 0.00028 0.00001 0.00012 0.00000 0.00010 -0.00010 0.00004 -0.00011 0.00007 -0.00009 0.00004 0.00005 -0.00012 0.00020 -0.00008 0.00014 0.00002 -0.00015 -0.00061 -0.00020 -0.00204 -0.00200 -0.00217 -0.00087 -0.00083 -0.00100 0.00167 0.00152 0.00050 0.00035 0.00080 0.00091 0.00101 0.00064 0.00075 0.00086 0.00082 0.00093 0.00104 0.00015 -0.00010 -0.00006 -0.00009 -0.00034 -0.00030 0.00020 -0.00004 -0.00001 -0.00002 0.00026 0.00013 0.00040 0.00006 0.00009 -0.00008 -0.00005 -0.00006 0.00001 -0.00033 -0.00026 -0.00004 0.00002 -0.00006 -0.00001 -0.00006 0.00001 -0.00013 -0.00006 0.00010 0.00004 0.00005 -0.00001 -0.00002 -0.00008 0.00006 -0.00031 0.00003 -0.00008 -0.00003 -0.00001 -0.00002 0.00004 0.00007 0.00020 -0.00022 -0.00006 -0.00009 0.00025 0.00006 0.00013 0.00003 0.00012 -0.00006 0.00017 -0.00005 0.00009 -0.00006 0.00008 -0.00005 -0.00005 -0.00010 0.00010 0.00004 -0.00017 0.00019 -0.00010 0.00024 0.00020 0.00014 -0.00015 -0.00033 -0.00004 0.00009 -0.00005 -0.00009 -0.00004 -0.00019 0.00026 -0.00002 0.00010 0.00007 0.00015 -0.00023 0.00009 -0.00012 0.00003 -0.00013 0.00011 0.00003 -0.00013 0.00024 -0.00011 0.00016 0.00001 -0.00017 -0.00070 0.00020 -0.00202 -0.00197 -0.00220 -0.00085 -0.00079 -0.00103 0.00172 0.00158 0.00055 0.00040 0.00066 0.00093 0.00079 0.00053 0.00080 0.00065 0.00069 0.00095 0.00081 0.00035 0.00011 0.00013 0.00002 -0.00022 -0.00020 0.00043 0.00019 0.00021 0.00000 0.00028 0.00014 0.00042 0.00005 0.00009 -0.00009 -0.00005 -0.00007 0.00001 -0.00035 -0.00027 -0.00004 0.00002 -0.00007 -0.00002 -0.00005 0.00002 -0.00014 -0.00007 0.00011 0.00004 0.00005 -0.00002 2.76041 2.64270 1.92596 2.25478 2.91258 2.10424 2.10307 2.93357 2.09123 2.09069 2.69538 2.69837 2.78335 2.09261 2.09259 2.66813 2.06850 2.65968 2.07496 2.67021 2.07208 2.67757 2.07173 2.06870 2.16190 2.06106 2.05999 1.92690 1.93067 1.92663 1.90858 1.90819 1.86164 1.93840 1.91646 1.91615 1.90761 1.90901 1.87508 2.12376 2.09063 2.06880 1.96566 1.92096 1.92102 1.89416 1.89414 1.86485 2.09729 2.10124 2.08465 2.10447 2.08490 2.09381 2.11428 2.07750 2.09140 2.10843 2.08087 2.09389 2.07310 2.10580 2.10428 3.13136 3.13577 -3.12737 1.04082 -1.01553 0.03787 -2.07713 2.14971 0.00463 -3.13751 3.12259 -0.01956 -3.13688 -1.02497 1.03284 -1.00880 1.10311 -3.12226 1.02352 3.13543 -1.08995 3.14027 1.02415 -1.02679 1.02316 -1.09296 3.13929 -1.02526 -3.14138 1.09087 3.14015 -0.00250 -0.00090 3.13963 -3.14080 0.00037 0.00026 3.14143 0.00083 -3.14144 -3.13971 0.00120 0.00048 -3.14143 -3.14070 0.00059 -0.00009 3.14124 -3.14100 0.00032 -0.00056 3.14130 3.14134 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000040 0.005023 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.260865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 5 17 12 4 13 14 6 15 16 7 8 12 18 19 9 20 10 21 11 22 11 23 24 1.4608 1.3985 1.0191 1.1933 1.5413 1.1136 1.1129 1.5524 1.1066 1.1063 1.4263 1.4278 1.473 1.1074 1.1074 1.4118 1.0946 1.4074 1.098 1.4129 1.0965 1.4168 1.0963 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 1 1 1 4 4 13 3 3 3 6 6 15 1 1 7 4 4 4 12 12 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 17 17 4 13 14 13 14 14 6 15 16 15 16 16 7 8 8 12 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 123.871 118.0854 118.0316 110.4064 110.6249 110.382 109.3512 109.3409 106.6532 111.0679 109.7912 109.7762 109.2902 109.3868 107.4533 121.6846 119.7791 118.5363 112.6293 110.0652 110.0775 108.5124 108.5272 106.8422 120.1619 120.3836 119.4545 120.5722 119.4629 119.9648 121.1471 119.0259 119.827 120.8118 119.2108 119.9774 118.7707 120.6532 120.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 2 12 6 16 -1 179.454 -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 5 5 5 17 17 17 3 3 17 17 1 1 1 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 8 8 1 1 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 13 14 4 13 14 7 8 7 8 6 15 16 6 15 16 6 15 16 12 18 19 12 18 19 12 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -179.0695 59.7473 -58.0595 2.2182 -118.965 123.2282 0.1669 -179.8565 178.8799 -1.1435 -179.768 -58.7797 59.1325 -57.8306 63.1577 -178.93 58.6039 179.5922 -62.4955 179.9038 58.6732 -58.838 58.6211 -62.6095 179.8793 -58.7682 -179.9988 62.49 179.9172 -0.1595 -0.0596 179.8636 -179.9575 0.0164 0.0198 179.9938 0.0515 -179.9918 -179.8724 0.0842 0.0294 -179.9915 -179.9444 0.0346 -0.0021 179.9787 -179.9585 0.0223 -0.0384 179.9808 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.15900 0.83128 0.80878 0.72196 0.94958 0.96012 1.24012 0.10549 0.14894 0.49874 1.16037 0.82966 0.94880 0.72844 1.03105 0.88136 0.82960 0.16320 0.20435 0.21070 1.17424 0.81428 0.73164 0.61359 0.83372 0.87144 0.96025 0.04477 0.10019 0.19101 1.17424 0.81420 0.72308 0.63516 0.85081 0.88518 0.94629 0.05216 0.14084 0.22853 1.17437 0.81411 0.77129 0.25067 0.84763 0.95248 0.79112 -0.08298 -0.17846 0.18567 1.17420 0.81425 0.72810 0.63115 0.83738 0.91009 0.96385 0.05069 0.12340 0.18602 1.17427 0.81415 0.74682 0.50705 0.93412 0.91056 0.81450 0.06145 0.12667 0.28271 1.17428 0.81414 0.74544 0.51839 0.91935 0.91922 0.81472 0.09935 0.16304 0.27023 1.17439 0.81408 0.75516 0.51818 0.92423 0.94382 0.75272 -0.00967 0.12395 0.24337 1.17440 0.81414 0.75778 0.49699 0.92804 0.93733 0.75487 0.03564 0.06332 0.24292 1.17433 0.81419 0.75082 0.50605 0.93716 0.91247 0.79024 0.15349 -0.02842 0.25731 1.17462 0.81373 0.78366 0.31753 0.92149 0.82336 0.78868 0.14106 0.19004 0.21492 0.51970 0.26638 0.51941 0.26998 0.51541 0.24897 0.51477 0.24970 0.50148 0.20250 0.50887 0.23857 0.50863 0.24125 0.52270 0.23747 0.52035 0.26024 0.52129 0.25305 0.52087 0.25193 0.52072 0.25073 -1.6861 1.0369 0.2956 2.0013 -103.3297 -63.7420 -74.7977 8.3113 1.5459 -0.2719 -22.7065 16.8811 5.8254 8.3113 1.5459 -0.2719 -261.5564 -5.6475 0.0238 -8.7142 40.7217 5.9439 17.9685 0.5445 0.0543 -0.4037 -6083.4397 -371.6989 -100.1507 237.3887 48.9790 -1.1813 -1.1557 -2.7702 0.6170 -797.5784 -822.6692 -89.4659 -4.3519 0.5843 2.0343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008212 0.000000 1.460755 4.998031 0.000000 2.465619 3.559197 1.541251 0.000000 1.398496 7.367108 2.523227 3.808422 0.000000 3.839832 2.666308 2.550592 1.552385 5.062677 0.000000 2.466877 7.954856 2.961766 4.475011 1.426295 5.419118 0.000000 2.444967 8.391311 3.814375 4.891155 1.427808 6.282331 2.453296 0.000000 3.748255 9.366403 4.373202 5.880631 2.459859 6.819312 1.411782 2.817925 0.000000 3.733463 9.734342 4.984869 6.198950 2.462412 7.516521 2.825299 1.407378 2.435334 0.000000 4.257686 10.186615 5.226852 6.632441 2.859346 7.764094 2.460304 2.455774 1.412949 1.416821 0.000000 4.982204 1.193344 3.869594 2.517796 6.303950 1.473001 6.809734 7.407297 8.219105 8.714519 9.088398 0.000000 2.125977 5.295344 1.113559 2.180108 2.853895 2.770212 2.954641 4.188813 4.303328 5.221064 5.284300 4.144873 0.000000 2.122443 5.299929 1.112913 2.179493 2.839036 2.776092 2.927193 4.179101 4.275734 5.206306 5.262118 4.149765 1.785749 0.000000 2.713445 3.617449 2.180624 1.106640 4.060632 2.183940 4.888514 4.972026 6.254407 6.317238 6.880897 2.763058 2.533986 3.097243 0.000000 2.715851 3.620664 2.180194 1.106321 4.054271 2.184955 4.872994 4.970054 6.236711 6.310358 6.867089 2.765560 3.097438 2.528669 1.784097 0.000000 1.019144 5.865970 2.138738 2.537646 2.081845 4.069597 3.371149 2.608876 4.540159 4.010002 4.811565 4.971272 2.871267 2.888791 2.516331 2.545233 0.000000 4.139315 3.197460 2.788700 2.194501 5.235267 1.107395 5.417265 6.514275 6.775960 7.673023 7.802196 2.105207 2.545422 3.114315 2.540404 3.103234 4.496459 0.000000 4.142781 3.197975 2.790209 2.194660 5.232655 1.107397 5.405911 6.514991 6.762392 7.669814 7.792714 2.105399 3.107053 2.553739 3.102736 2.541091 4.514104 1.778560 0.000000 2.725573 7.459132 2.633381 4.164781 2.193547 4.828117 1.094570 3.452540 2.170472 3.919744 3.444228 6.279011 2.433076 2.400371 4.707440 4.689306 3.735807 4.726477 4.711093 0.000000 2.674901 8.248810 4.135356 4.910705 2.187800 6.409689 3.449383 1.098005 3.915922 2.174854 3.448350 7.368365 4.637245 4.634768 4.843160 4.849008 2.397556 6.740965 6.747072 4.364487 0.000000 4.630359 9.930639 5.013233 6.552668 3.447153 7.309205 2.167430 3.914428 1.096528 3.432360 2.177161 8.755295 4.808465 4.777625 6.994924 6.973594 5.498764 7.172726 7.154762 2.482064 5.012432 0.000000 4.608235 10.542052 5.944279 7.055826 3.449819 8.440391 3.921600 2.165332 3.432564 1.096335 2.182104 9.570954 6.221414 6.209408 7.094102 7.089871 4.705583 8.634624 8.633529 5.016071 2.490840 4.344222 0.000000 5.352334 11.271304 6.298359 7.720437 3.954009 8.824613 3.452428 3.447922 2.184458 2.187130 1.094662 10.165352 6.310581 6.287451 7.967977 7.952712 5.889300 8.832516 8.821510 4.346172 4.352073 2.516465 2.521459 0.000000 4.1103648 0.2864149 0.2691316 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4201 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.83D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.849151349331 -496.894590060718 -0.045438711388 -496.986144655863 -0.091554595144 -496.649742143417 0.336402512445 -497.029214760009 -0.379472616592 -497.059658565434 -0.030443805425 -497.060218084157 -0.000559518723 -497.060262923151 -0.000044838993 -497.060270681891 -0.000007758740 -497.060287882511 -0.000017200620 -497.060287956580 -0.000000074069 -497.060287951542 0.000000005038 -497.060287987468 -0.000000035926 -497.060287994717 -0.000000007250 -497.060287994863 -0.000000000146 -497.060287994883 -0.000000000020 -497.060287994887 -0.000000000004 -497.060287995 17 4.950413020996e+02 -2.357662778043e+03 7.640413246243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63348768e-01 4.07955132e-01 1.16285208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000270394 -0.010385908 -0.000297378 0.064507861 -0.034047775 -0.004316147 0.004413208 -0.001683044 -0.000269255 -0.003794389 -0.009260491 -0.000399000 0.006648156 0.002532648 0.000335870 0.002780130 -0.003269520 -0.000186612 0.004489424 0.014993729 0.000111921 -0.001418570 -0.012703437 0.000088259 -0.001204631 0.003165291 -0.000139301 0.000076458 -0.006477661 0.000050794 -0.018374980 0.005971799 -0.000578033 -0.060832488 0.036589743 0.004734586 -0.000708885 0.008537817 0.006904847 -0.001188560 0.008112877 -0.006368130 0.001054076 -0.002623188 0.005434467 0.000538819 -0.002388829 -0.005337403 0.002362651 -0.003969945 0.000128333 0.001853781 0.004316985 0.005459333 0.000959943 0.004419996 -0.005404039 0.006077213 0.002096035 0.000223333 0.003528096 -0.006376068 0.000145639 -0.001227284 0.006468654 -0.000088124 -0.003788309 -0.005377625 -0.000054484 -0.006481326 0.001357916 -0.000179474 0.064507861 0.013009139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -497.065114193439 -497.066610325511 -0.001496132073 -497.066627828394 -0.000017502883 -497.066632323489 -0.000004495095 -497.066636930432 -0.000004606943 -497.066655809384 -0.000018878953 -497.066655706725 0.000000102660 -497.066655885475 -0.000000178750 -497.066655905310 -0.000000019836 -497.066655920002 -0.000000014692 -497.066655920462 -0.000000000460 -497.066655920486 -0.000000000024 -497.066655920481 0.000000000005 -497.066655920 13 4.943827046076e+02 -2.342803253656e+03 7.570161899556e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.022058 -14.016849 -9.961971 -9.957847 -9.951974 -9.947091 -9.935814 -9.901012 -9.900671 -9.898169 -9.896501 -9.890708 -0.862337 -0.844822 -0.767456 -0.749406 -0.684177 -0.669349 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-0.30741 -0.85440 -0.66744 -0.01417 -0.13491 -0.00495 0.00985 0.21290 0.03563 -1.08617 -0.46012 0.59097 -0.05838 0.35128 0.07059 -0.72973 -0.07939 2.03907 -1.72155 -0.01255 -0.65543 0.41949 -0.04897 0.55910 -0.19938 -0.10851 0.31309 0.17904 -0.01698 0.42841 -0.00865 -0.03486 -1.16725 -1.23487 0.17654 -0.71952 2.26711 -0.01301 -2.61058 0.18756 -0.08943 -0.03848 -0.39238 0.11429 -0.02013 0.33768 -0.27389 -0.09793 -0.51233 -0.50900 0.76224 -0.73993 -0.80181 -0.00756 0.60414 -0.31487 -0.00168 -0.07238 0.03210 -2.52360 -2.36678 0.58090 0.99626 0.64106 -1.84494 -0.60496 2.44314 -0.07373 -0.06543 -0.01146 -0.03757 0.14789 -0.00498 0.01876 0.00423 0.00309 -0.01330 -0.04846 0.00155 -0.04568 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.15903 0.83128 0.80797 0.73573 0.94151 0.95452 1.23705 0.11201 0.15494 0.50249 1.16045 0.82962 0.95419 0.75108 1.01843 0.86398 0.82454 0.17076 0.21624 0.22384 1.17430 0.81430 0.72975 0.62859 0.82201 0.86439 0.95076 0.04408 0.10358 0.18771 1.17428 0.81422 0.72288 0.64859 0.84064 0.87721 0.94252 0.05785 0.13657 0.22779 1.17443 0.81414 0.77012 0.28667 0.83699 0.94374 0.78372 -0.08347 -0.18517 0.19063 1.17423 0.81427 0.72694 0.64029 0.83043 0.90452 0.95709 0.04786 0.12792 0.18532 1.17431 0.81418 0.74593 0.52352 0.92489 0.90013 0.81204 0.06260 0.12395 0.28768 1.17432 0.81417 0.74505 0.53379 0.91087 0.90985 0.81072 0.09949 0.15451 0.27500 1.17443 0.81412 0.75516 0.53011 0.91390 0.93644 0.74795 -0.01603 0.11647 0.24753 1.17443 0.81416 0.75756 0.51069 0.92037 0.92856 0.74950 0.03326 0.05879 0.24699 1.17437 0.81423 0.74992 0.52377 0.92953 0.90037 0.78681 0.14841 -0.01606 0.26290 1.17467 0.81377 0.78781 0.33154 0.91603 0.80808 0.77529 0.12983 0.19392 0.22166 0.51291 0.27852 0.51301 0.27762 0.51131 0.25684 0.51124 0.25430 0.49901 0.20415 0.50410 0.24646 0.50410 0.24635 0.51880 0.24710 0.51576 0.27118 0.51679 0.26531 0.51658 0.26326 0.51605 0.25865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.436547 -0.013115 -0.319475 -0.442552 0.468206 -0.408882 -0.369227 -0.427776 -0.220074 -0.194318 -0.274247 -0.152597 0.208570 0.209361 0.231851 0.234463 0.296834 0.249444 0.249553 0.234101 0.213062 0.217909 0.220161 0.225296 0.00000 -6.85759360e-01 3.70673125e-01 2.21237414e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7430 0.9422 0.0562 1.9822 -104.7565 -63.7297 -75.2972 7.9137 0.0033 -0.0806 -23.4954 17.5314 5.9640 7.9137 0.0033 -0.0806 -277.1295 -6.7799 -2.9190 -8.5666 38.5549 -2.8193 18.5152 0.1830 -0.8796 0.4236 -6313.5636 -377.5717 -100.6282 223.4673 -21.3812 -2.2122 -0.2268 -15.4444 0.8594 -818.2002 -849.4847 -90.8798 1.1683 -4.7375 1.7675 0 -497.0666559 6.28E-9 6.569E-5 -17.4682356,13.0341738,4.4340617,5.8836514,0.0024554,-0.0599278 C01 [X(C10H12N2)] -0.6857594 0.3706731 0.0221237 @ -0.000012681 0.000036931 -0.000039863 -0.000316393 0.000118580 -0.000010856 -0.000031824 0.000074199 0.000051954 -0.000031523 0.000026367 0.000033409 0.000117875 -0.000000791 0.000050103 0.000081563 0.000004808 0.000004567 0.000105666 -0.000056723 0.000000173 -0.000028871 -0.000015171 0.000007026 -0.000080588 0.000151043 0.000001170 -0.000063092 -0.000120872 -0.000005862 0.000013070 0.000037339 0.000000802 0.000253063 -0.000114330 0.000006525 -0.000010012 -0.000018641 -0.000016237 0.000029940 -0.000029094 -0.000014354 0.000006847 -0.000040301 -0.000028300 0.000025847 -0.000033714 -0.000001377 -0.000007281 -0.000031752 -0.000028117 -0.000010083 -0.000025228 -0.000011761 -0.000004861 -0.000035284 0.000012711 0.000000154 0.000040222 -0.000011862 0.000007464 -0.000004688 -0.000001869 0.000005489 -0.000008697 0.000004155 -0.000015358 0.000037836 -0.000003400 -0.000034412 0.000007959 0.000001262 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052344 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6564.inp" -scrdir="/scratch/" chk=000052344-Freq.chk nprocshared=8 mem=31GB #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 000052344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000315 0.000066 0.052770 0.013174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.3377174764 144 336 144 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008212 0.000000 1.460755 4.998032 0.000000 2.465618 3.559198 1.541251 0.000000 1.398497 7.367109 2.523227 3.808422 0.000000 3.839833 2.666308 2.550593 1.552385 5.062678 0.000000 2.466877 7.954856 2.961766 4.475011 1.426295 5.419119 0.000000 2.444967 8.391311 3.814374 4.891154 1.427807 6.282331 2.453296 0.000000 3.748255 9.366403 4.373202 5.880631 2.459859 6.819312 1.411781 2.817924 0.000000 3.733463 9.734342 4.984869 6.198950 2.462412 7.516522 2.825298 1.407378 2.435334 0.000000 4.257686 10.186614 5.226851 6.632440 2.859346 7.764095 2.460304 2.455774 1.412949 1.416821 0.000000 4.982204 1.193344 3.869594 2.517796 6.303950 1.473001 6.809735 7.407297 8.219106 8.714519 9.088398 0.000000 2.125977 5.295345 1.113559 2.180108 2.853895 2.770213 2.954641 4.188813 4.303328 5.221064 5.284299 4.144874 0.000000 2.122443 5.299928 1.112913 2.179493 2.839036 2.776092 2.927194 4.179100 4.275735 5.206306 5.262118 4.149765 1.785749 0.000000 2.713445 3.617449 2.180624 1.106640 4.060633 2.183941 4.888515 4.972026 6.254407 6.317238 6.880896 2.763059 2.533986 3.097243 0.000000 2.715850 3.620664 2.180194 1.106321 4.054272 2.184955 4.872994 4.970053 6.236711 6.310358 6.867088 2.765560 3.097438 2.528669 1.784097 0.000000 1.019144 5.865971 2.138738 2.537646 2.081846 4.069598 3.371149 2.608875 4.540158 4.010002 4.811565 4.971273 2.871267 2.888792 2.516331 2.545233 0.000000 4.139316 3.197460 2.788701 2.194502 5.235267 1.107395 5.417266 6.514275 6.775960 7.673023 7.802196 2.105207 2.545423 3.114315 2.540405 3.103234 4.496460 0.000000 4.142781 3.197975 2.790210 2.194660 5.232655 1.107397 5.405912 6.514991 6.762392 7.669814 7.792714 2.105399 3.107054 2.553739 3.102736 2.541091 4.514105 1.778559 0.000000 2.725573 7.459132 2.633381 4.164781 2.193547 4.828117 1.094571 3.452540 2.170473 3.919745 3.444229 6.279011 2.433075 2.400371 4.707439 4.689306 3.735807 4.726477 4.711093 0.000000 2.674900 8.248811 4.135355 4.910705 2.187800 6.409690 3.449383 1.098005 3.915922 2.174853 3.448349 7.368366 4.637245 4.634768 4.843160 4.849008 2.397556 6.740965 6.747072 4.364487 0.000000 4.630359 9.930639 5.013233 6.552668 3.447152 7.309205 2.167429 3.914428 1.096529 3.432360 2.177162 8.755295 4.808464 4.777625 6.994924 6.973594 5.498764 7.172726 7.154762 2.482064 5.012431 0.000000 4.608235 10.542052 5.944278 7.055825 3.449818 8.440391 3.921599 2.165332 3.432563 1.096334 2.182103 9.570954 6.221413 6.209408 7.094102 7.089871 4.705582 8.634625 8.633529 5.016071 2.490840 4.344222 0.000000 5.352334 11.271304 6.298359 7.720436 3.954008 8.824613 3.452427 3.447922 2.184457 2.187131 1.094663 10.165353 6.310580 6.287452 7.967977 7.952712 5.889299 8.832516 8.821510 4.346172 4.352073 2.516465 2.521459 0.000000 C10H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,4,7,8,12,3,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,10.3,11.1/rA:24NN1CCC3CC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s4;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4;s4;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.1103654 0.2864149 0.2691316 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= 4656 NPrTT= 23724 LenC2= 4201 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.83D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.871142538793 -496.902501847868 -0.031359309075 -496.978480206811 -0.075978358943 -496.732166820297 0.246313386514 -497.049234842849 -0.317068022552 -497.065702998169 -0.016468155320 -497.066563895650 -0.000860897481 -497.066624753487 -0.000060857837 -497.066629961302 -0.000005207815 -497.066661784850 -0.000031823548 -497.066661697302 0.000000087548 -497.066661859717 -0.000000162415 -497.066661885527 -0.000000025810 -497.066661902815 -0.000000017288 -497.066661903248 -0.000000000433 -497.066661903300 -0.000000000052 -497.066661903301 -0.000000000001 -497.066661903 17 4.943826783775e+02 -2.342803234978e+03 7.570161772203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033429. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 3.15D+02 1.13D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 1.47D+02 3.73D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 6.22D-01 9.23D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 3.95D-04 2.71D-03. 42 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 4.53D-08 4.76D-05. 6 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 4.40D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 8.52D-16 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.36D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.922 -7.717 110.964 0.181 -0.016 61.414 304.554 -27.650 222.447 0.306 -0.066 95.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.100S 2017-05-18T15:49:09.000+02:00 -14.02206 -14.01685 -9.96197 -9.95785 -9.95197 -9.94709 -9.93581 -9.90101 -9.90067 -9.89817 -9.89650 -9.89071 -0.86234 -0.84482 -0.76746 -0.74941 -0.68418 -0.66935 -0.63846 -0.58450 -0.54646 -0.53321 -0.48424 -0.47939 -0.46277 -0.43953 -0.42560 -0.40611 -0.39602 -0.38047 -0.37360 -0.36922 -0.34532 -0.34428 -0.32091 -0.31191 -0.30732 -0.29777 -0.29671 -0.29505 -0.25903 -0.21970 -0.16902 -0.03158 -0.02190 -0.01701 -0.01422 0.03880 0.06665 0.07656 0.08976 0.09892 0.10976 0.11346 0.12325 0.13719 0.14325 0.14784 0.15851 0.16355 0.17340 0.17895 0.18614 0.21132 0.21508 0.22902 0.23694 0.24464 0.25959 0.26220 0.26581 0.28291 0.29162 0.30217 0.30742 0.32105 0.32434 0.33790 0.33817 0.36170 0.37098 0.37301 0.38740 0.39875 0.40350 0.40570 0.41162 0.41684 0.42213 0.44068 0.44576 0.45484 0.46016 0.47613 0.49263 0.50541 0.55289 0.58456 0.60812 0.61420 0.62860 0.63525 0.64448 0.65758 0.66092 0.71496 0.79849 0.81256 0.83276 0.86930 0.91109 0.91787 0.93109 0.93909 0.95642 0.98153 0.99349 1.01049 1.01892 1.05527 1.09033 1.10567 1.12375 1.14630 1.18390 1.21090 1.27862 1.29973 1.30364 1.39438 1.48804 1.52789 22.29014 22.43767 22.53096 22.55349 22.56231 22.60468 22.63245 22.64105 22.68146 22.77709 31.47576 31.53819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.436545 -0.013114 -0.319477 -0.442559 0.468204 -0.408885 -0.369229 -0.427774 -0.220072 -0.194321 -0.274244 -0.152597 0.208572 0.209359 0.231852 0.234466 0.296834 0.249445 0.249554 0.234100 0.213062 0.217910 0.220163 0.225296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.139711 -0.013114 0.098454 0.023759 0.468204 0.090113 -0.135129 -0.214713 -0.002161 0.025842 -0.048948 -0.152597 0.00000 -6.83976132e-01 3.73552575e-01 2.81167122e-02 1.80921907e+02 -7.71711799e+00 1.10963579e+02 1.81239790e-01 -1.57896100e-02 6.14135888e+01 -18.9910 -0.0005 -0.0002 0.0002 5.1615 6.3240 27.0242 41.3099 62.9594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1312 40.3770 62.9547 84.5141 118.9544 145.7929 224.4776 262.5321 284.1597 296.0117 371.2356 410.0293 472.0352 505.6609 521.2477 601.8013 614.7411 690.3780 748.5589 755.5812 812.3695 823.5054 860.7645 872.3764 931.1144 955.2006 974.7376 977.1687 1023.2664 1041.2498 1063.5018 1082.8518 1097.7624 1133.0165 1169.8242 1181.8765 1188.8984 1252.2207 1266.0470 1289.1269 1290.9680 1328.8680 1335.3010 1367.9698 1389.7852 1431.7393 1450.4138 1476.8654 1482.5573 1500.6040 1511.3226 1591.6882 1626.4752 2200.8482 2912.8348 2947.3069 2988.1085 2998.8411 3037.5030 3067.4056 3108.0792 3123.8902 3136.4514 3150.5126 3166.8870 3572.9145 3.2931 2.9221 5.7335 2.6724 2.7776 6.5568 3.4136 5.1462 1.1884 4.6595 3.6054 2.9191 3.9723 2.6921 7.1606 5.2453 6.4254 1.8277 1.1689 1.6942 1.2624 5.0788 1.3237 1.4561 5.1917 1.3596 1.2943 5.8732 2.2773 3.9322 2.7984 1.6980 1.5919 3.2522 1.0478 1.1775 1.1097 1.2998 1.1681 1.0728 1.5978 1.4053 1.5866 1.7877 2.9405 2.3687 1.0827 1.0864 1.8487 1.2680 1.9704 5.0969 6.2596 12.4397 1.0571 1.1032 1.0590 1.0584 1.1010 1.1047 1.0873 1.0857 1.0927 1.0938 1.1008 1.0771 0.0012 0.0028 0.0134 0.0112 0.0232 0.0821 0.1013 0.2090 0.0565 0.2405 0.2928 0.2892 0.5215 0.4056 1.1463 1.1193 1.4307 0.5132 0.3859 0.5699 0.4909 2.0293 0.5778 0.6529 2.6520 0.7309 0.7245 3.3042 1.4049 2.5119 1.8648 1.1731 1.1303 2.4598 0.8448 0.9691 0.9241 1.2009 1.1031 1.0504 1.5689 1.4621 1.6668 1.9711 3.3463 2.8608 1.3420 1.3961 2.3941 1.6822 2.6517 7.6080 9.7564 35.5010 5.2846 5.6463 5.5712 5.6082 5.9849 6.1243 6.1885 6.2427 6.3333 6.3964 6.5048 8.1011 12.1061 3.8886 4.6389 0.3806 10.5803 2.3429 0.8993 2.4571 84.8967 0.2017 1.5642 0.0908 1.1261 13.4678 3.2957 3.1993 0.2313 42.6615 22.7365 69.8514 0.4235 8.9489 1.1864 8.3465 2.3917 0.0559 0.5365 4.5612 5.9993 1.2492 2.4664 5.2871 0.1620 15.8582 1.5230 0.0944 11.5562 3.1124 1.0657 1.0626 32.2515 24.1804 19.9387 8.9698 47.3034 19.5913 7.8066 8.0526 3.3781 141.8365 108.3424 10.6548 210.7900 13.2859 69.4941 42.0540 0.5498 29.6513 0.2593 37.7971 15.8466 4.7752 27.7378 43.6728 14.5867 27.7310 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.25 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.06 -0.07 0.10 -0.27 0.07 -0.09 -0.27 -0.04 0.18 0.14 0.04 -0.18 0.13 0.00 0.00 -0.35 -0.05 0.21 -0.32 0.05 -0.20 -0.33 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.01 0.17 0.00 -0.01 -0.03 0.00 0.01 0.08 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.10 -0.01 0.09 0.01 0.01 -0.08 0.01 0.05 0.22 0.32 -0.06 -0.22 0.31 0.00 0.00 -0.02 0.06 0.24 -0.34 -0.05 -0.22 -0.34 0.00 0.00 0.23 0.01 0.00 -0.10 0.00 0.00 0.07 0.01 -0.01 -0.27 0.00 -0.01 -0.19 -0.04 -0.20 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