Gaussian 09 GINC-KIMIK2021 CBGUSER 000231434 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4626.inp" -scrdir="/scratch/" chk=000231434.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231434 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 12 12 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 12.0000000 12.0000000 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 0 0 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 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 2 7 23 24 4 6 8 5 9 7 15 16 7 10 11 12 13 17 14 18 13 19 14 20 21 22 1.3787 1.2978 1.0205 1.0234 1.4343 1.4345 1.3985 1.5096 1.3674 1.5384 1.1043 1.1079 1.485 1.3697 1.4333 1.4329 1.4348 1.0853 1.4333 1.0881 1.3769 1.0873 1.3779 1.0878 1.0904 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 23 4 4 6 3 3 5 4 4 4 7 7 15 3 3 7 1 1 5 3 3 11 4 4 13 6 6 14 8 8 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 23 24 24 6 8 8 5 9 9 7 15 16 15 16 16 7 10 10 5 6 6 11 12 12 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 121.4267 117.4784 108.9913 110.175 112.5853 123.801 123.6136 107.8335 118.9143 133.252 104.6708 111.6661 111.437 111.5023 110.4218 107.206 106.6481 119.1104 134.2414 130.0133 121.7269 108.2577 116.0835 116.1165 127.8 118.2793 122.516 119.2046 118.164 121.8762 119.9596 120.1565 118.8434 121.0001 120.2802 118.8196 120.9001 122.7653 117.3525 119.8822 122.715 117.4275 119.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 7 7 2 2 1 6 6 8 8 4 4 8 8 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 15 15 16 16 3 3 10 10 3 3 7 7 3 3 12 12 3 3 11 11 4 4 17 17 6 6 18 18 8 8 19 19 8 8 20 20 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 7 7 23 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 23 24 5 6 24 5 9 5 9 7 10 7 10 11 12 11 12 7 15 16 7 15 16 13 17 13 17 1 6 1 6 1 6 1 5 1 5 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 -38.4644 -164.6295 5.9822 -174.5941 -125.5828 -0.1284 -179.9785 179.7252 -0.1249 -0.3113 179.6948 179.8348 -0.1591 0.152 -179.7808 179.9897 0.0569 0.493 121.27 -118.8666 -179.6873 -58.9102 60.9532 0.02 179.9117 -179.784 0.1077 178.802 -0.6818 57.9164 -121.5674 -61.1577 119.3585 -178.9181 0.6171 1.0744 -179.3904 0.1353 -179.7206 -179.8565 0.2876 -0.0797 179.9709 179.844 -0.1055 0.0612 179.9772 -179.8624 0.0536 0.0475 179.9949 -179.8479 0.0995 -0.0214 -179.9752 179.8374 -0.1164 -0.0164 -179.9626 179.9319 -0.0142 -0.0811 179.8716 -179.9953 -0.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 5460 NPrTT= 28290 LenC2= 5141 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.59D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00603 0.01060 0.01452 0.01577 0.01685 0.01701 0.01763 0.01827 0.01902 0.01940 0.01950 0.02035 0.02042 0.02088 0.02135 0.02211 0.02264 0.04234 0.05329 0.06930 0.08398 0.09842 0.14059 0.15998 0.16000 0.16000 0.16000 0.16004 0.16103 0.16281 0.22051 0.22217 0.22881 0.23422 0.23716 0.24683 0.24967 0.25015 0.27981 0.29599 0.31397 0.32866 0.32952 0.33419 0.34746 0.34746 0.34808 0.35046 0.35084 0.35155 0.35385 0.37728 0.38020 0.39104 0.40140 0.40337 0.43308 0.43838 0.44455 0.47917 0.48201 0.49079 0.50272 0.55499 0.74749 RFO step: Lambda=-1.20053956D-06. 1 2 0.00098360 0.00000079 0.00003657 0.00003656 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.58848 2.49617 1.93508 1.91613 2.69397 2.70413 2.69476 2.88910 2.63659 2.92827 2.09808 2.09826 2.78163 2.64941 2.71532 2.71468 2.72002 2.07055 2.70979 2.06746 2.65193 2.07200 2.65905 2.07164 2.07174 2.07202 2.07637 2.16227 2.02315 2.09765 1.96058 2.16233 2.16028 1.89326 2.07476 2.31516 1.79989 1.95316 1.95266 1.94685 1.94704 1.86612 1.87229 2.07466 2.33624 2.23416 2.15027 1.89875 2.02831 2.02994 2.22494 2.06901 2.12642 2.08775 2.06508 2.11366 2.10445 2.09628 2.09170 2.09521 2.09476 2.09261 2.09582 2.13569 2.06839 2.07910 2.14167 2.06631 2.07521 -0.01193 -3.13704 -0.00005 -3.14120 -3.12444 -0.00057 3.14150 3.14093 -0.00018 -0.00088 3.14085 3.14081 -0.00065 0.00057 -3.14098 -3.14112 0.00051 0.00167 2.09634 -2.09297 -3.14049 -1.04582 1.04805 -0.00028 3.14122 -3.14125 0.00025 3.13978 -0.00220 1.04078 -2.10121 -1.04490 2.09630 -3.14001 0.00195 0.00142 -3.13980 0.00028 -3.14152 -3.14114 0.00025 -0.00051 3.14134 3.14104 -0.00029 -0.00002 3.14139 -3.14157 -0.00016 0.00034 -3.14151 -3.14117 0.00017 0.00020 3.14142 -3.14119 0.00004 0.00007 -3.14126 3.14141 0.00007 -0.00033 -3.14155 3.14144 0.00022 0.00043 0.00057 -0.00017 -0.00016 -0.00012 -0.00009 0.00013 0.00001 0.00019 0.00003 0.00009 -0.00001 -0.00011 0.00021 -0.00005 -0.00004 -0.00005 0.00006 -0.00004 0.00002 0.00019 0.00003 0.00018 0.00003 0.00001 0.00001 -0.00009 -0.00007 -0.00005 0.00013 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00004 0.00006 -0.00004 -0.00002 0.00004 0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00008 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00008 0.00005 0.00006 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00021 -0.00001 0.00006 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00026 -0.00022 -0.00028 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00024 -0.00026 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00117 0.00149 0.00140 0.00109 0.00283 0.00022 0.00006 0.00021 0.00005 0.00018 0.00011 0.00019 0.00012 -0.00009 -0.00008 -0.00010 -0.00009 -0.00050 -0.00022 -0.00023 -0.00031 -0.00003 -0.00004 0.00004 0.00010 -0.00017 -0.00010 0.00034 0.00062 0.00023 0.00051 0.00028 0.00056 -0.00025 -0.00051 -0.00015 -0.00042 -0.00005 0.00005 -0.00016 -0.00006 0.00004 0.00001 0.00003 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00009 0.00004 -0.00015 -0.00002 -0.00003 0.00007 -0.00013 -0.00003 0.00005 -0.00008 0.00008 -0.00005 0.00005 -0.00004 0.00003 -0.00006 0.00051 0.00061 -0.00032 -0.00034 -0.00018 -0.00018 0.00015 0.00002 0.00031 0.00008 0.00015 0.00006 -0.00005 0.00030 0.00000 0.00004 0.00007 0.00016 0.00013 0.00007 0.00028 0.00010 0.00025 0.00011 0.00005 0.00005 0.00004 -0.00028 -0.00021 0.00055 0.00003 0.00003 -0.00006 0.00001 -0.00013 0.00012 -0.00003 0.00015 0.00011 -0.00002 -0.00004 -0.00016 0.00009 0.00005 -0.00013 0.00007 0.00002 -0.00010 0.00017 0.00014 -0.00031 0.00014 0.00012 -0.00026 0.00000 0.00022 -0.00022 -0.00015 -0.00001 0.00015 -0.00007 -0.00012 0.00020 -0.00006 -0.00017 0.00023 -0.00006 -0.00014 0.00020 0.00525 0.00039 -0.00075 -0.00137 -0.00505 0.00012 0.00004 0.00010 0.00002 0.00051 0.00012 0.00053 0.00015 -0.00015 -0.00006 -0.00018 -0.00009 -0.00066 -0.00062 -0.00065 -0.00056 -0.00053 -0.00056 0.00009 0.00013 -0.00001 0.00002 0.00041 0.00096 0.00026 0.00082 0.00050 0.00106 -0.00041 -0.00093 0.00006 -0.00046 -0.00009 0.00016 -0.00060 -0.00035 0.00018 0.00003 0.00008 -0.00007 -0.00002 -0.00004 0.00008 0.00006 -0.00007 -0.00001 -0.00010 -0.00004 -0.00001 0.00015 -0.00026 -0.00010 -0.00007 -0.00013 0.00008 0.00002 0.00007 -0.00010 0.00009 -0.00008 0.00071 0.00060 -0.00026 -0.00028 -0.00018 -0.00018 0.00016 0.00002 0.00031 0.00008 0.00019 0.00002 -0.00004 0.00030 0.00000 0.00004 0.00008 0.00016 0.00013 0.00007 0.00028 0.00010 0.00025 0.00011 0.00005 0.00005 -0.00010 -0.00030 -0.00019 0.00051 0.00003 0.00004 -0.00006 0.00001 -0.00014 0.00013 -0.00002 0.00013 0.00017 0.00022 -0.00030 -0.00019 0.00009 0.00005 -0.00014 0.00007 0.00003 -0.00010 0.00017 0.00014 -0.00031 0.00014 0.00012 -0.00026 0.00000 0.00021 -0.00022 -0.00015 0.00000 0.00015 -0.00007 -0.00012 0.00019 -0.00006 -0.00017 0.00023 -0.00007 -0.00013 0.00020 0.00406 0.00190 0.00066 -0.00028 -0.00224 0.00035 0.00011 0.00031 0.00007 0.00069 0.00023 0.00073 0.00026 -0.00024 -0.00014 -0.00028 -0.00018 -0.00116 -0.00085 -0.00088 -0.00088 -0.00056 -0.00060 0.00013 0.00023 -0.00018 -0.00008 0.00075 0.00158 0.00050 0.00133 0.00079 0.00162 -0.00065 -0.00144 -0.00009 -0.00087 -0.00014 0.00021 -0.00075 -0.00041 0.00021 0.00003 0.00010 -0.00008 -0.00001 -0.00001 0.00010 0.00010 -0.00015 0.00003 -0.00025 -0.00007 -0.00004 0.00022 -0.00039 -0.00013 -0.00002 -0.00021 0.00015 -0.00003 0.00012 -0.00014 0.00012 -0.00014 2.58920 2.49677 1.93482 1.91585 2.69379 2.70395 2.69492 2.88912 2.63690 2.92835 2.09827 2.09828 2.78159 2.64971 2.71532 2.71473 2.72009 2.07071 2.70992 2.06753 2.65221 2.07209 2.65931 2.07174 2.07179 2.07207 2.07627 2.16198 2.02296 2.09816 1.96061 2.16236 2.16021 1.89327 2.07462 2.31529 1.79987 1.95329 1.95283 1.94707 1.94675 1.86593 1.87238 2.07471 2.33610 2.23423 2.15030 1.89865 2.02848 2.03008 2.22462 2.06915 2.12654 2.08750 2.06508 2.11387 2.10423 2.09613 2.09170 2.09536 2.09469 2.09248 2.09601 2.13562 2.06822 2.07934 2.14160 2.06618 2.07541 -0.00787 -3.13514 0.00061 -3.14148 -3.12668 -0.00023 -3.14158 3.14124 -0.00011 -0.00018 3.14108 3.14154 -0.00039 0.00033 -3.14112 -3.14140 0.00033 0.00051 2.09550 -2.09385 -3.14137 -1.04638 1.04745 -0.00015 3.14145 -3.14143 0.00017 3.14053 -0.00062 1.04128 -2.09988 -1.04411 2.09792 -3.14067 0.00051 0.00133 -3.14068 0.00013 -3.14132 3.14129 -0.00016 -0.00029 3.14138 3.14115 -0.00037 -0.00003 3.14138 -3.14147 -0.00006 0.00018 -3.14148 -3.14142 0.00010 0.00016 -3.14154 -3.14158 -0.00009 0.00005 -3.14147 3.14156 0.00004 -0.00021 3.14149 3.14157 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000081 0.007661 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061015e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 2 7 23 24 4 6 8 5 9 7 15 16 7 10 11 12 13 17 14 18 13 19 14 20 21 22 1.3698 1.3209 1.024 1.014 1.4256 1.431 1.426 1.5288 1.3952 1.5496 1.1103 1.1104 1.472 1.402 1.4369 1.4365 1.4394 1.0957 1.434 1.0941 1.4033 1.0965 1.4071 1.0963 1.0963 1.0965 -DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 23 4 4 6 3 3 5 4 4 4 7 7 15 3 3 7 1 1 5 3 3 11 4 4 13 6 6 14 8 8 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 23 24 24 6 8 8 5 9 9 7 15 16 15 16 16 7 10 10 5 6 6 11 12 12 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 118.967 123.8892 115.9179 120.1863 112.3332 123.8922 123.7747 108.4758 118.875 132.6492 103.1262 111.908 111.8792 111.5462 111.5574 106.9205 107.2742 118.869 133.8568 128.008 123.2015 108.7905 116.2135 116.307 127.4795 118.5457 121.8349 119.6194 118.3201 121.1038 120.576 120.1078 119.8457 120.0465 120.0207 119.8975 120.0818 122.3658 118.5103 119.1239 122.7085 118.391 118.9005 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 2 2 1 6 6 8 8 4 4 8 8 4 4 6 6 3 3 3 9 9 9 3 3 5 5 4 4 15 15 16 16 3 3 10 10 3 3 7 7 3 3 12 12 3 3 11 11 4 4 17 17 6 6 18 18 8 8 19 19 8 8 20 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 7 7 23 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 23 24 5 6 24 5 9 5 9 7 10 7 10 11 12 11 12 7 15 16 7 15 16 13 17 13 17 1 6 1 6 1 6 1 5 1 5 14 18 14 18 13 19 13 19 14 20 14 20 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 -0.6837 -179.7392 -0.0028 -179.9772 -179.0173 -0.0328 -180.0052 179.9619 -0.0105 -0.0502 179.9574 179.9551 -0.0373 0.0329 -179.9649 -179.9729 0.0292 0.0959 120.1116 -119.9185 -179.9369 -59.9212 60.0487 -0.0159 179.9788 -179.9804 0.0143 179.8963 -0.1263 59.6323 -120.3902 -59.8684 120.1091 -179.9095 0.1118 0.0812 -179.8975 0.0158 -179.9961 180.026 0.0141 -0.029 179.9858 179.9686 -0.0167 -0.0009 179.9885 -179.9985 -0.0091 0.0192 -179.9954 -179.9756 0.0097 0.0114 -180.0098 -179.9768 0.0021 0.0042 -179.981 179.9895 0.0042 -0.0191 180.0022 179.9915 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378689 0.000000 3.576269 4.664840 0.000000 3.689742 4.418819 1.434286 0.000000 2.572632 3.008329 2.379529 1.509575 0.000000 2.432365 3.710041 1.434535 2.386523 2.450127 0.000000 1.297829 2.334750 2.341705 2.412834 1.538386 1.484957 0.000000 4.864729 6.025923 1.398470 2.498918 3.729454 2.496954 3.692295 0.000000 5.031003 5.647061 2.413173 1.367381 2.641460 3.655259 3.770234 2.873610 0.000000 3.125533 4.499790 2.417805 3.658821 3.808598 1.369701 2.630452 2.875245 4.819166 0.000000 5.972259 6.995099 2.402645 2.828187 4.308284 3.758797 4.711835 1.433305 2.468359 4.301634 0.000000 5.229085 6.533380 2.402770 3.759754 4.749974 2.824890 4.276109 1.432945 4.299440 2.467318 2.573972 0.000000 6.019133 6.823395 2.740651 2.405723 3.883292 4.169746 4.721669 2.435750 1.434830 5.050731 1.376855 3.796668 0.000000 4.530186 5.897944 2.744119 4.172685 4.761416 2.404908 3.862253 2.437853 5.050355 1.433278 3.798825 1.377908 4.866294 0.000000 2.945174 3.089619 3.150502 2.174711 1.104347 3.218982 2.198102 4.437158 3.022623 4.530424 4.898383 5.482480 4.332491 5.501129 0.000000 2.946973 3.041824 3.134833 2.174543 1.107866 3.196120 2.187093 4.419910 3.031267 4.501265 4.888889 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2.141127 5.862552 1.090634 6.516038 6.484027 7.192803 2.479152 4.940772 2.479522 6.819055 0.000000 2.059275 1.020512 4.800733 4.281690 2.792800 4.084622 2.618780 6.192597 5.379436 5.060273 7.006213 6.875983 6.658257 6.399329 2.545941 2.819748 5.502139 5.050072 8.075379 7.958476 7.537014 7.217377 0.000000 1.966311 1.023377 5.487706 5.361177 3.982810 4.394799 3.151826 6.809548 6.613481 4.969217 7.857274 7.178754 7.758394 6.398674 3.975214 4.064668 6.910754 4.600143 8.875425 8.256291 8.728298 7.016505 1.676045 0.000000 1.1889175 0.6184561 0.4080789 -9.90816 -9.90582 -9.90277 -9.90119 -9.90115 -9.89973 -9.89877 -9.89849 -9.89668 -0.92191 -0.81449 -0.76306 -0.74968 -0.71750 -0.67365 -0.66323 -0.63383 -0.57547 -0.55469 -0.53426 -0.52090 -0.47406 -0.45892 -0.45461 -0.44025 -0.41249 -0.40971 -0.38970 -0.38069 -0.37015 -0.35781 -0.34481 -0.34246 -0.33714 -0.31832 -0.29111 -0.29068 -0.28930 -0.25505 -0.22129 -0.21743 -0.20937 -0.17456 -0.07206 -0.03903 -0.02519 0.02334 0.04844 0.06330 0.09785 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03328 -14.02295 -9.93522 -9.91339 -9.91113 -9.90816 -9.90582 -9.90277 -9.90119 -9.90115 -9.89973 -9.89877 -9.89849 -9.89668 -0.92191 -0.81449 -0.76306 -0.74968 -0.71750 -0.67365 -0.66323 -0.63383 -0.57547 -0.55469 -0.53426 -0.52090 -0.47406 -0.45892 -0.45461 -0.44025 -0.41249 -0.40971 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4.697513 5.829919 3.955808 5.395451 2.198958 5.026803 3.479322 2.863596 1.096262 4.249044 2.174425 6.534865 6.532390 6.107976 4.370324 2.714992 0.000000 7.110528 7.767584 3.867804 3.421299 4.844698 5.292427 5.795886 3.450593 2.186348 6.177515 2.160753 4.728028 1.096318 5.912086 5.195699 5.195694 2.504214 7.246644 2.485927 4.981443 0.000000 5.318038 6.687675 3.869638 5.288770 5.845453 3.420716 4.799416 3.451009 6.170206 2.180294 4.729020 2.161825 5.910545 1.096467 6.559426 6.556520 7.243567 2.511940 4.981918 2.486533 6.864034 0.000000 2.118731 1.023999 4.730610 4.151295 2.626301 4.069588 2.598527 6.156109 5.243583 5.118522 6.938664 6.886784 6.549368 6.441358 2.485427 2.496560 5.326549 5.140988 8.025229 7.977910 7.429111 7.298719 0.000000 2.029416 1.013973 5.545729 5.367955 3.951760 4.484184 3.207935 6.907418 6.627336 5.116535 7.935055 7.316016 7.802802 6.544860 3.958967 3.963878 6.885708 4.761808 8.975703 8.403239 8.774307 7.199259 1.766597 0.000000 1.1696508 0.6136806 0.4035319 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= 158 158 158 158 158 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 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= 5460 NPrTT= 28290 LenC2= 5133 LenP2D= 18031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.808764309276 -571.872043429825 -0.063279120548 -571.950468114946 -0.078424685121 -571.656645970383 0.293822144564 -571.951167527435 -0.294521557052 -571.987087822682 -0.035920295247 -571.987296220377 -0.000208397695 -571.987418322928 -0.000122102551 -571.987425095708 -0.000006772780 -571.987428418360 -0.000003322652 -571.987474015966 -0.000045597606 -571.987474179105 -0.000000163139 -571.987474138466 0.000000040639 -571.987474232989 -0.000000094523 -571.987474243776 -0.000000010787 -571.987474243945 -0.000000000170 -571.987474243976 -0.000000000031 -571.987474243994 -0.000000000018 -571.987474244 18 5.696471687035e+02 -2.938735244282e+03 9.927525508446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60579154e-01 -7.49915139e-01 5.09260082e-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 6 6 1 1 1 1 1 1 1 1 1 1 0.007809217 0.019335751 -0.008553627 0.011041669 0.002485208 0.012468762 0.018413625 -0.008637646 0.000352216 0.011243186 0.024175475 0.000547415 0.008838265 -0.006713679 -0.003917484 0.002661507 -0.032426145 0.001373431 -0.020597521 0.001612921 0.002747241 -0.010828031 0.003775436 -0.000312995 -0.012839643 -0.009674148 -0.000082498 -0.001919246 0.021912838 -0.000280900 -0.004179574 0.018552586 -0.000178695 -0.017413500 -0.011509712 0.000010841 0.000192961 -0.019083107 0.000155464 0.016071392 0.013482951 -0.000197323 0.002131949 -0.002778455 0.002133070 0.001952693 -0.001420133 0.000132253 0.001652684 -0.006868867 0.000079762 0.003659776 0.001916215 0.000171218 -0.006502132 0.000459506 -0.000071007 -0.005028093 0.003632871 -0.000050930 -0.004051645 -0.001776463 -0.000026571 -0.001718170 0.003786254 -0.000049368 -0.003509279 -0.015130476 -0.000859652 0.002917910 0.000890820 -0.005590623 0.032426145 0.009512933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.996441455359 -571.996459696113 -0.000018240754 -571.996458439731 0.000001256382 -571.996460048544 -0.000001608813 -571.996460094179 -0.000000045635 -571.996460113332 -0.000000019153 -571.996460114903 -0.000000001571 -571.996460115276 -0.000000000373 -571.996460115290 -0.000000000014 -571.996460115290 0.000000000000 -571.996460115 10 5.691096707964e+02 -2.927975041968e+03 9.877447246263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.034294 -14.031584 -9.932078 -9.916569 -9.913518 -9.910718 -9.907910 -9.905213 -9.903941 -9.902887 -9.902040 -9.899907 -9.899866 -9.898238 -0.917579 -0.808097 -0.754598 -0.740555 -0.711877 -0.667969 -0.657203 -0.630470 -0.574358 -0.552003 -0.532809 -0.523151 -0.482827 -0.458513 -0.451885 -0.436409 -0.408306 -0.407295 -0.388842 -0.376682 -0.365419 -0.354101 -0.342163 -0.337608 -0.336630 -0.320340 -0.291087 -0.288082 -0.285353 -0.252996 -0.223186 -0.217425 -0.208287 -0.166671 -0.073271 -0.039436 -0.025793 0.024055 0.042645 0.059346 0.093947 0.100433 0.116925 0.121675 0.126585 0.132186 0.138333 0.145897 0.150604 0.168520 0.179361 0.187282 0.206114 0.206847 0.211131 0.223488 0.243307 0.247728 0.255363 0.268635 0.274919 0.287736 0.296461 0.303197 0.304803 0.324543 0.337350 0.337605 0.349204 0.349645 0.352901 0.365241 0.372975 0.379229 0.385236 0.393972 0.407890 0.409582 0.419376 0.421620 0.430218 0.431040 0.442143 0.448529 0.466550 0.476960 0.481228 0.498461 0.508038 0.524366 0.526156 0.561692 0.571292 0.575293 0.596487 0.613962 0.629468 0.641021 0.643288 0.665127 0.671583 0.696473 0.731869 0.746022 0.770500 0.789944 0.801733 0.853205 0.879210 0.918682 0.928888 0.955286 0.961315 0.988829 0.998287 1.007031 1.016027 1.084797 1.092611 1.123923 1.137534 1.159862 1.176432 1.190098 1.223123 1.237206 1.258551 1.271115 1.401522 1.436071 1.454694 1.471542 22.285036 22.495815 22.551975 22.605388 22.610651 22.629524 22.654929 22.699892 22.706837 22.736432 22.777757 22.828071 31.389518 31.518472 22.048621 22.047530 15.954020 15.956345 15.953094 15.953373 15.952106 15.956402 15.955098 15.956379 15.955088 15.949377 15.955225 15.955132 2.033931 1.494819 1.694895 1.502754 1.786299 1.629499 1.602591 1.646615 1.594495 1.488875 1.499703 1.435182 1.454269 1.493565 1.305225 1.267951 1.267433 0.925449 1.426530 1.461336 1.410640 1.344268 1.370874 0.996138 1.345469 1.406256 1.500744 1.519872 1.060272 1.130877 1.898617 1.171257 1.332394 1.507953 1.562091 1.424610 1.570767 1.625722 1.392927 1.614325 1.288839 1.288034 1.246108 1.108018 1.245034 1.174696 1.391782 1.102643 1.822214 1.481397 1.557194 1.494735 1.621959 1.311222 1.512333 1.144832 1.174935 1.128424 1.434296 1.261883 1.491747 1.633609 1.245446 1.304664 1.890942 1.860095 1.369797 1.665096 1.464209 1.912030 1.421296 1.785659 2.070694 1.445164 1.691456 1.887162 1.541539 2.054856 2.032234 2.015301 1.532517 2.763534 1.676460 2.271823 2.308773 2.432134 1.433467 2.160765 1.576317 2.307056 1.660652 2.321938 1.598087 2.206291 2.388277 2.327249 2.393482 3.039165 1.908073 2.792525 2.497670 2.436203 2.492357 2.713971 1.961790 2.432116 2.588705 2.552171 2.606004 2.904943 3.032032 2.983295 2.989171 2.981994 2.992282 2.945382 2.967279 2.900684 2.604311 2.509914 2.626188 2.621330 2.982175 2.827300 3.132862 3.046018 2.787194 2.905593 3.126196 3.061739 2.911577 3.534031 57.412430 57.407957 57.411358 57.408477 57.414403 57.403756 57.403663 57.391483 57.399314 57.393097 57.390101 57.383637 80.081409 80.057737 5.691096707964D+02 PT1139.700S Wed Jan 3 12:10:03 2018 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 C C H H H H H H H H H H -0.016911 -0.512852 -0.238634 0.424192 -0.670861 0.313060 -0.099288 0.506707 -0.466459 -0.439308 -0.445217 -0.443158 -0.218187 -0.207685 0.233476 0.253395 0.249851 0.269578 0.241427 0.240747 0.222349 0.223902 0.274333 0.305542 0.00000 -9.91072 -9.90791 -9.90521 -9.90394 -9.90289 -9.90204 -9.89991 -9.89987 -9.89824 -0.91758 -0.80810 -0.75460 -0.74056 -0.71188 -0.66797 -0.65720 -0.63047 -0.57436 -0.55200 -0.53281 -0.52315 -0.48283 -0.45851 -0.45189 -0.43641 -0.40831 -0.40729 -0.38884 -0.37668 -0.36542 -0.35410 -0.34216 -0.33761 -0.33663 -0.32034 -0.29109 -0.28808 -0.28535 -0.25300 -0.22319 -0.21743 -0.20829 -0.16667 -0.07327 -0.03944 -0.02579 0.02405 0.04264 0.05935 0.09395 0.10043 0.11693 0.12168 0.12659 0.13219 0.13833 0.14590 0.15060 0.16852 0.17936 0.18728 0.20611 0.20685 0.21113 0.22349 0.24331 0.24773 0.25536 0.26864 0.27492 0.28774 0.29646 0.30320 0.30480 0.32454 0.33735 0.33760 0.34920 0.34965 0.35290 0.36524 0.37297 0.37923 0.38524 0.39397 0.40789 0.40958 0.41938 0.42162 0.43022 0.43104 0.44214 0.44853 0.46655 0.47696 0.48123 0.49846 0.50804 0.52437 0.52616 0.56169 0.57129 0.57529 0.59649 0.61396 0.62947 0.64102 0.64329 0.66513 0.67158 0.69647 0.73187 0.74602 0.77050 0.78994 0.80173 0.85320 0.87921 0.91868 0.92889 0.95529 0.96131 0.98883 0.99829 1.00703 1.01603 1.08480 1.09261 1.12392 1.13753 1.15986 1.17643 1.19010 1.22312 1.23721 1.25855 1.27112 1.40152 1.43607 1.45469 1.47154 22.28504 22.49582 22.55197 22.60539 22.61065 22.62952 22.65493 22.69989 22.70684 22.73643 22.77776 22.82807 31.38952 31.51847 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 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0.51623 0.26448 0.49558 0.19000 0.49616 0.18000 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 C C H H H H H H H H H H 0.022551 -0.595521 -0.197531 0.395644 -0.692656 0.274968 -0.040105 0.496231 -0.452979 -0.428214 -0.441249 -0.443683 -0.221859 -0.207524 0.238797 0.239750 0.242292 0.262237 0.236384 0.236028 0.218886 0.219291 0.314423 0.323838 0.00000 6.19397916e-01 -9.02601945e-01 3.60995227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5744 -2.2942 0.0918 2.7839 -62.1264 -70.9523 -87.1535 -7.9993 0.8936 -0.5027 11.2843 2.4585 -13.7428 -7.9993 0.8936 -0.5027 54.7045 2.8667 -8.1719 -1.7524 -23.8823 0.1876 2.2202 -1.5334 -2.3763 -0.8901 -1591.8942 -1140.7469 -104.1783 -84.4203 -1.9584 -11.0321 4.5660 -29.1289 7.8724 -519.7532 -429.7631 -254.3681 -2.0193 -6.5174 -5.3852 0 -571.9964601 4.046E-9 1.639E-4 8.3896184,1.8278004,-10.2174187,-5.9472688,0.6643692,-0.3737773 C01 [X(C12H10N2)] 0.6193979 -0.9026019 0.0360995 @ 0.000222160 0.000509186 -0.000060406 0.000574923 -0.000501860 0.000103645 0.000220725 -0.000121563 0.000012141 0.000114883 0.000256320 -0.000007338 -0.000044939 0.000000249 0.000045813 -0.000035047 -0.000372859 0.000012417 -0.000581067 -0.000074240 -0.000096051 -0.000073896 0.000019421 0.000006021 -0.000186065 -0.000022276 -0.000010173 -0.000038622 0.000197771 0.000019464 -0.000011113 0.000261894 -0.000016202 -0.000154531 -0.000165260 -0.000008302 0.000077407 -0.000198112 -0.000006111 0.000183455 0.000085766 0.000010020 0.000006804 -0.000085945 0.000053344 0.000047082 0.000036377 0.000015613 -0.000003189 -0.000057717 0.000008606 0.000009496 0.000024397 -0.000005427 -0.000031738 0.000002284 0.000002368 -0.000031148 0.000010860 0.000001351 -0.000001812 -0.000017898 0.000006874 0.000002131 0.000014070 -0.000008134 -0.000081354 0.000178282 -0.000081237 -0.000184544 0.000020855 0.000001705 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231434 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5138.inp" -scrdir="/scratch/" chk=000231434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231434 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 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000580 0.000164 0.015466 0.003042 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.128446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.1242213250 160 376 160 48 48 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.369765 0.000000 3.602053 4.637845 0.000000 3.707321 4.369731 1.425588 0.000000 2.582016 2.938575 2.398135 1.528844 0.000000 2.457834 3.700173 1.430963 2.372825 2.457094 0.000000 1.320918 2.318111 2.337800 2.411340 1.549575 1.471977 0.000000 4.916866 6.030253 1.426008 2.516548 3.775602 2.519915 3.713871 0.000000 5.074437 5.615406 2.428977 1.395221 2.678499 3.669462 3.796592 2.894777 0.000000 3.168091 4.532717 2.439371 3.674855 3.846879 1.402008 2.644254 2.900934 4.858610 0.000000 6.026776 6.991869 2.430700 2.857614 4.359680 3.781702 4.738968 1.436884 2.490737 4.331205 0.000000 5.287790 6.559671 2.431647 3.777888 4.798384 2.859861 4.300642 1.436549 4.324503 2.493356 2.576876 0.000000 6.073647 6.806387 2.771502 2.436749 3.928606 4.196924 4.753696 2.461097 1.439371 5.097381 1.403338 3.825082 0.000000 4.573340 5.926294 2.773172 4.192987 4.804341 2.435025 3.875958 2.462981 5.090355 1.433959 3.827843 1.407109 4.915706 0.000000 2.956302 2.992467 3.165778 2.199249 1.110256 3.221224 2.213031 4.478663 3.065496 4.560364 4.948842 5.523748 4.379082 5.535349 0.000000 2.957818 2.995502 3.164290 2.198963 1.110352 3.219514 2.213244 4.476908 3.065757 4.557945 4.947750 5.521358 4.378788 5.532634 1.784134 0.000000 5.578367 5.877625 3.439916 2.181720 3.015194 4.553878 4.394465 3.989876 1.095689 5.826259 3.469141 5.420191 2.198010 6.157212 3.159264 3.160307 0.000000 3.039155 4.379877 3.443975 4.551037 4.422785 2.178841 2.989657 3.994751 5.818741 1.094053 5.425167 3.476580 6.159828 2.202103 5.066358 5.064001 6.730900 0.000000 7.033745 8.048227 3.435033 3.953791 5.454839 4.700920 5.769391 2.198856 3.478599 5.031874 1.096453 2.862904 2.170811 4.251868 6.029994 6.028802 4.362779 6.113497 0.000000 6.376780 7.655173 3.435852 4.697513 5.829919 3.955808 5.395452 2.198959 5.026803 3.479322 2.863596 1.096263 4.249044 2.174424 6.534865 6.532391 6.107977 4.370324 2.714993 0.000000 7.110527 7.767583 3.867803 3.421299 4.844698 5.292427 5.795887 3.450592 2.186348 6.177514 2.160752 4.728027 1.096317 5.912085 5.195699 5.195694 2.504214 7.246644 2.485927 4.981443 0.000000 5.318038 6.687675 3.869637 5.288770 5.845453 3.420716 4.799415 3.451009 6.170205 2.180294 4.729020 2.161825 5.910545 1.096467 6.559425 6.556520 7.243567 2.511940 4.981918 2.486533 6.864034 0.000000 2.118730 1.023999 4.730610 4.151296 2.626301 4.069588 2.598527 6.156109 5.243583 5.118522 6.938664 6.886783 6.549368 6.441357 2.485427 2.496560 5.326549 5.140988 8.025229 7.977910 7.429111 7.298719 0.000000 2.029416 1.013973 5.545728 5.367955 3.951760 4.484184 3.207935 6.907418 6.627336 5.116535 7.935055 7.316015 7.802802 6.544860 3.958967 3.963877 6.885708 4.761808 8.975703 8.403238 8.774306 7.199259 1.766597 0.000000 C12H10N2 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,5,8,4,6,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:24N2NC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s4;s3;s1s5s6;s3;s4;s6;s8;s8;s9s11;s10s12;s5;s5;s9;s10;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1696510 0.6136806 0.4035319 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= 5460 NPrTT= 28290 LenC2= 5133 LenP2D= 18031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.821757833032 -571.867486307139 -0.045728474106 -571.917118612768 -0.049632305629 -571.759736292806 0.157382319961 -571.986093861275 -0.226357568468 -571.995143674326 -0.009049813051 -571.996273948492 -0.001130274166 -571.996431736552 -0.000157788060 -571.996437984567 -0.000006248014 -571.996441331613 -0.000003347046 -571.996458931671 -0.000017600059 -571.996458735060 0.000000196612 -571.996459071724 -0.000000336664 -571.996459150972 -0.000000079248 -571.996459164243 -0.000000013270 -571.996459164502 -0.000000000259 -571.996459164565 -0.000000000063 -571.996459164575 -0.000000000010 -571.996459165 18 5.691096641449e+02 -2.927975076123e+03 9.877447314882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 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= 7.17D-15 1.33D-09 XBig12= 9.53D+02 2.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 2.38D+02 2.94D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 1.17D+00 1.09D-01. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 4.58D-04 1.83D-03. 56 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 7.19D-08 3.60D-05. 10 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 4.42D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 2.06D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.538 4.530 178.254 -0.018 0.014 58.246 530.344 21.316 395.327 -0.127 0.024 89.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.400S Wed Jan 3 12:14:41 2018 -14.03429 -14.03158 -9.93208 -9.91657 -9.91352 -9.91072 -9.90791 -9.90521 -9.90394 -9.90289 -9.90204 -9.89991 -9.89987 -9.89824 -0.91758 -0.80810 -0.75460 -0.74055 -0.71188 -0.66797 -0.65720 -0.63047 -0.57436 -0.55200 -0.53281 -0.52315 -0.48283 -0.45851 -0.45188 -0.43641 -0.40831 -0.40729 -0.38884 -0.37668 -0.36542 -0.35410 -0.34216 -0.33761 -0.33663 -0.32034 -0.29109 -0.28808 -0.28535 -0.25300 -0.22319 -0.21742 -0.20829 -0.16667 -0.07327 -0.03944 -0.02579 0.02405 0.04264 0.05935 0.09394 0.10043 0.11693 0.12167 0.12658 0.13218 0.13833 0.14590 0.15060 0.16852 0.17936 0.18728 0.20611 0.20684 0.21113 0.22349 0.24331 0.24773 0.25536 0.26862 0.27492 0.28772 0.29646 0.30319 0.30481 0.32455 0.33734 0.33760 0.34920 0.34965 0.35288 0.36524 0.37297 0.37923 0.38524 0.39397 0.40789 0.40958 0.41938 0.42162 0.43021 0.43104 0.44214 0.44853 0.46655 0.47696 0.48123 0.49846 0.50804 0.52437 0.52616 0.56169 0.57129 0.57529 0.59649 0.61397 0.62947 0.64102 0.64329 0.66513 0.67158 0.69648 0.73187 0.74603 0.77050 0.78995 0.80174 0.85321 0.87921 0.91868 0.92889 0.95529 0.96131 0.98883 0.99827 1.00703 1.01603 1.08479 1.09261 1.12392 1.13753 1.15986 1.17642 1.19009 1.22312 1.23720 1.25855 1.27111 1.40152 1.43607 1.45469 1.47154 22.28504 22.49581 22.55197 22.60539 22.61065 22.62952 22.65493 22.69989 22.70684 22.73643 22.77776 22.82807 31.38952 31.51847 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 C C H H H H H H H H H H 0.022553 -0.595525 -0.197563 0.395682 -0.692661 0.274912 -0.040097 0.496254 -0.452986 -0.428213 -0.441249 -0.443672 -0.221859 -0.207515 0.238796 0.239754 0.242293 0.262235 0.236387 0.236029 0.218888 0.219291 0.314427 0.323839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C 0.022553 0.042741 -0.197563 0.395682 -0.214111 0.274912 -0.040097 0.496254 -0.210693 -0.165979 -0.204862 -0.207643 -0.002971 0.011775 0.00000 -6.30791650e-01 -8.95374549e-01 -9.15523655e-03 2.27537852e+02 4.53049985e+00 1.78254389e+02 -1.82775824e-02 1.41369195e-02 5.82463166e+01 -4.5910 -3.0875 -0.0008 -0.0008 -0.0007 6.5930 84.3741 160.8122 165.4125 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 84.3709 160.8121 165.4124 174.4925 243.4152 280.1806 304.8863 335.9091 390.6884 424.2142 466.0408 474.6428 477.6197 529.8828 549.3585 561.0832 609.7457 629.3220 648.7901 670.2373 761.9018 771.3095 785.1790 794.1139 837.7852 892.5977 916.6334 941.9740 954.8341 977.7812 984.3714 1015.1266 1031.1151 1047.3945 1116.5259 1128.8458 1141.4381 1173.1252 1184.5998 1207.8292 1211.9755 1238.8217 1265.1647 1319.5187 1370.3863 1396.8344 1418.5905 1435.6111 1464.6352 1469.2934 1498.7846 1588.7192 1604.5006 1616.3809 1628.3260 1647.6677 2953.8835 2995.8322 3120.3403 3122.6014 3134.5564 3144.3242 3153.5268 3165.1211 3458.5959 3683.6182 4.3100 4.0908 3.1315 3.9184 3.0199 1.3762 2.9688 5.1892 1.6786 4.1361 3.1128 6.6973 3.0777 5.6475 7.0015 1.8148 3.1404 4.8223 3.1945 4.4813 1.2521 4.0116 1.7517 5.2283 2.3380 1.4486 1.4943 6.2727 1.9471 1.3957 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