Gaussian 09 GINC-KIMIK2070 CBGUSER 000035176 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 315.74089999999984 0 1 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26397.inp" -scrdir="/scratch/" chk=000035176.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035176 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 35 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 11 19 20 10 13 21 13 17 13 18 17 18 17 19 18 20 11 12 14 15 22 16 23 16 24 25 1.7275 1.5942 1.5941 1.4132 1.4066 1.0156 1.3451 1.3427 1.345 1.3429 1.3428 1.3428 1.3958 1.1816 1.3959 1.1814 1.3949 1.3948 1.3949 1.395 1.0846 1.3949 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 13 17 17 18 4 4 11 1 1 10 10 10 15 4 4 5 11 11 16 12 12 16 14 14 15 5 5 7 6 6 7 4 4 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 21 21 17 18 18 19 20 11 12 12 10 14 14 15 22 22 5 6 6 16 23 23 16 24 24 15 25 25 7 8 8 7 9 9 132.5408 114.1113 112.8598 113.5594 113.562 113.3705 113.3995 113.3967 121.3199 118.6763 120.0038 121.5135 118.4877 119.9988 119.9966 122.7935 117.1362 116.8658 116.8861 126.2481 120.0015 120.93 119.0685 120.0022 120.0345 119.9595 119.9971 120.0125 119.9902 126.633 116.6808 116.6862 126.627 116.674 116.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 2 3 2 3 19 20 19 20 8 9 8 9 3 2 3 2 -1 -1 -2 -2 180.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.765 180.4662 179.4825 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 13 13 21 21 10 10 21 21 17 17 13 13 18 18 13 13 18 18 17 17 19 19 20 20 4 4 12 12 4 4 11 11 1 1 10 10 10 10 22 22 11 11 23 23 12 12 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 13 13 17 17 13 13 18 18 17 17 18 18 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 11 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 6 7 1 14 1 14 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -150.0271 29.9589 21.2176 -158.7965 -179.9524 0.0842 8.7196 -171.2437 -179.9401 0.0193 -0.0165 -179.987 179.934 -0.0255 0.03 179.9909 0.0201 179.9906 -0.0276 -179.9884 89.9772 -89.9963 -89.9709 89.994 0.0106 179.9803 -179.9753 -0.0055 -179.9855 3.2267 0.0006 -176.7871 179.9752 -0.0534 0.0046 179.976 0.0052 -179.2826 176.971 -2.3168 0.0013 179.8273 -179.9707 -0.1447 -0.0061 -179.8322 179.2822 -0.5438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 10153 NPrTT= 51153 LenC2= 8316 LenP2D= 26307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00895 0.01542 0.01657 0.01727 0.01747 0.01951 0.02092 0.02147 0.02155 0.02156 0.02157 0.02157 0.02157 0.02171 0.02221 0.02301 0.02406 0.02433 0.02461 0.02641 0.03391 0.04586 0.05218 0.06178 0.11807 0.15565 0.15944 0.16000 0.16001 0.16006 0.19627 0.21997 0.22708 0.23293 0.24970 0.24985 0.25000 0.25010 0.25039 0.25158 0.25428 0.25659 0.27434 0.35143 0.35228 0.35267 0.35286 0.38690 0.42298 0.42458 0.43758 0.45058 0.45939 0.46314 0.46326 0.46473 0.46869 0.49491 0.51481 0.51790 0.52368 0.52413 0.54800 0.55535 0.56190 0.56639 0.59908 1.14686 1.14836 RFO step: Lambda=-6.15434165D-06. 1 2 0.00157578 0.00000100 0.00428630 0.00428600 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 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 3.46687 3.05670 3.05714 2.67426 2.59393 1.94298 2.61618 2.56759 2.59508 2.58600 2.60580 2.58574 2.58309 2.28389 2.58499 2.28393 2.69080 2.68750 2.65060 2.66388 2.06119 2.67169 2.06656 2.67042 2.06894 2.06794 2.28888 2.02344 1.97067 2.00258 1.99587 1.97959 3.13574 3.13574 2.06217 2.16900 2.05201 2.07975 2.06585 2.13759 2.09921 2.06513 2.11883 1.98455 2.12154 2.17710 2.07930 2.09101 2.11288 2.11281 2.07620 2.09418 2.08546 2.08857 2.10916 2.20149 2.04944 2.03226 2.20973 2.03554 2.03791 3.14039 3.14487 3.14227 3.14182 3.11094 -0.03633 -0.00797 3.12795 -3.12212 0.02064 -0.00267 3.14009 -3.13985 0.00054 -0.00429 3.13861 -3.13887 0.00402 -0.00578 3.13923 0.00285 -3.14003 0.00263 3.14079 1.64347 -1.49695 -1.67107 1.47360 -0.00333 3.13756 -3.13963 0.00126 -3.13708 0.00911 -0.00113 -3.13813 3.14011 -0.00269 -0.00079 3.13960 0.00058 3.14049 3.13743 -0.00584 0.00017 -3.14120 -3.14020 0.00162 -0.00008 3.14129 -3.13997 0.00139 0.00039 0.00000 -0.00004 -0.00018 -0.00032 0.00003 0.00040 0.00021 0.00035 -0.00009 0.00028 0.00045 -0.00043 -0.00027 -0.00043 -0.00025 0.00012 0.00001 -0.00014 -0.00008 0.00006 0.00004 -0.00002 -0.00018 -0.00001 -0.00004 -0.00013 -0.00001 0.00014 -0.00013 0.00000 0.00000 0.00017 0.00014 0.00008 -0.00003 -0.00004 0.00005 -0.00007 0.00002 -0.00003 -0.00016 0.00019 0.00011 -0.00019 0.00008 -0.00004 -0.00002 0.00006 0.00007 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00017 -0.00035 0.00002 -0.00007 0.00017 0.00022 0.00000 0.00006 -0.00015 -0.00011 0.00001 0.00005 0.00000 -0.00005 0.00009 0.00004 -0.00009 -0.00004 0.00011 -0.00005 -0.00003 0.00001 -0.00007 0.00008 0.00002 -0.00002 0.00007 -0.00007 0.00004 0.00004 -0.00001 -0.00001 -0.00006 -0.00010 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00005 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00066 0.00020 0.00014 -0.00021 -0.00042 0.00004 0.00061 0.00021 0.00084 -0.00019 0.00020 0.00061 -0.00114 -0.00029 -0.00116 -0.00028 0.00042 -0.00006 -0.00004 -0.00013 0.00014 -0.00010 0.00002 -0.00023 -0.00004 -0.00007 -0.00025 0.00008 0.00029 0.00004 -0.00003 0.00043 0.00538 0.00531 -0.00024 -0.00008 0.00034 0.00047 0.00010 -0.00057 -0.00017 -0.00063 0.00081 0.00039 -0.00039 0.00000 0.00031 -0.00045 0.00014 0.00009 -0.00015 0.00006 0.00000 -0.00003 0.00004 -0.00026 -0.00022 0.00048 -0.00016 0.00005 0.00012 -0.00292 0.00045 0.00026 -0.00060 0.00793 0.00964 0.00259 0.00431 -0.00237 -0.00404 0.00284 0.00117 -0.00044 0.00129 0.00030 0.00044 0.00039 -0.00148 0.00012 0.00255 -0.00144 -0.00159 0.00122 -0.00121 0.00012 0.00026 -0.00142 0.00076 0.00101 0.00128 -0.00059 -0.00032 -0.00190 -0.00340 -0.00020 -0.00170 0.00112 0.00053 0.00085 0.00026 0.00018 0.00140 0.00172 0.00294 -0.00086 -0.00096 -0.00025 -0.00036 0.00036 0.00046 -0.00088 -0.00077 0.00121 -0.00003 -0.00009 -0.00045 -0.00096 0.00011 0.00072 0.00047 0.00072 -0.00023 0.00044 0.00085 -0.00075 -0.00005 -0.00073 -0.00004 0.00045 0.00003 -0.00023 -0.00016 0.00023 0.00013 -0.00003 -0.00038 0.00001 -0.00009 -0.00105 0.00016 0.00109 -0.00059 -0.00012 -0.00011 0.00119 0.00101 0.00054 -0.00046 -0.00007 0.00029 -0.00033 0.00004 -0.00015 -0.00115 0.00130 0.00059 -0.00100 0.00040 -0.00012 -0.00020 0.00032 0.00024 -0.00027 0.00003 0.00005 -0.00004 -0.00002 0.00036 0.00007 -0.00042 0.00009 0.00025 -0.00031 0.00696 -0.00958 0.00001 -0.00130 0.01512 0.01899 0.00280 0.00667 -0.01179 -0.00855 0.00022 0.00347 0.00058 -0.00279 0.00458 0.00184 -0.00561 -0.00199 0.00598 -0.00388 -0.00126 0.00145 -0.00449 0.00539 0.00110 -0.00137 0.00456 -0.00431 0.00249 0.00310 -0.00111 -0.00051 -0.00338 -0.00656 0.00046 -0.00271 0.00081 0.00189 0.00021 0.00129 -0.00014 0.00063 0.00313 0.00389 0.00013 0.00001 -0.00096 -0.00109 -0.00016 -0.00004 -0.00094 -0.00082 0.00006 0.00002 0.00001 -0.00007 -0.00014 0.00001 0.00013 0.00007 0.00016 -0.00004 0.00006 0.00015 -0.00019 -0.00003 -0.00019 -0.00003 0.00009 0.00000 -0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00013 0.00002 0.00014 -0.00006 -0.00002 0.00003 0.00066 0.00063 0.00003 -0.00006 0.00003 0.00008 -0.00002 -0.00005 -0.00003 -0.00018 0.00021 0.00010 -0.00014 0.00004 0.00002 -0.00007 0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00040 -0.00091 0.00003 -0.00019 0.00231 0.00286 0.00054 0.00110 -0.00142 -0.00126 0.00031 0.00046 0.00001 -0.00015 0.00049 0.00023 -0.00052 -0.00035 0.00061 -0.00013 -0.00027 -0.00001 -0.00033 0.00042 0.00020 -0.00004 0.00025 -0.00042 0.00035 0.00044 -0.00017 -0.00008 -0.00053 -0.00100 0.00003 -0.00044 0.00019 0.00024 0.00011 0.00016 0.00000 0.00020 0.00048 0.00068 -0.00007 -0.00010 -0.00012 -0.00014 0.00002 0.00004 -0.00018 -0.00016 3.46693 3.05672 3.05715 2.67419 2.59379 1.94300 2.61631 2.56766 2.59524 2.58596 2.60586 2.58589 2.58290 2.28385 2.58481 2.28390 2.69089 2.68750 2.65057 2.66385 2.06123 2.67169 2.06656 2.67036 2.06894 2.06793 2.28875 2.02346 1.97081 2.00252 1.99586 1.97962 3.13639 3.13637 2.06220 2.16894 2.05204 2.07983 2.06583 2.13753 2.09918 2.06496 2.11904 1.98464 2.12140 2.17714 2.07932 2.09094 2.11292 2.11284 2.07616 2.09419 2.08546 2.08856 2.10916 2.20150 2.04943 2.03226 2.20972 2.03557 2.03789 3.14080 3.14396 3.14230 3.14163 3.11325 -0.03346 -0.00743 3.12904 -3.12353 0.01938 -0.00236 3.14055 -3.13983 0.00039 -0.00380 3.13883 -3.13939 0.00367 -0.00517 3.13910 0.00258 -3.14004 0.00230 3.14121 1.64366 -1.49699 -1.67082 1.47318 -0.00298 3.13800 -3.13980 0.00118 -3.13761 0.00811 -0.00111 -3.13857 3.14030 -0.00245 -0.00068 3.13975 0.00058 3.14070 3.13792 -0.00515 0.00010 -3.14129 -3.14032 0.00148 -0.00006 3.14133 -3.14016 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000137 0.006490 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166955e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 15 16 11 19 20 10 13 21 13 17 13 18 17 18 17 19 18 20 11 12 14 15 22 16 23 16 24 25 1.8346 1.6175 1.6178 1.4152 1.3726 1.0282 1.3844 1.3587 1.3733 1.3685 1.3789 1.3683 1.3669 1.2086 1.3679 1.2086 1.4239 1.4222 1.4026 1.4097 1.0907 1.4138 1.0936 1.4131 1.0948 1.0943 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 10 10 13 13 13 17 17 18 4 4 11 1 1 10 10 10 15 4 4 5 11 11 16 12 12 16 14 14 15 5 5 7 6 6 7 4 4 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 21 21 17 18 18 19 20 11 12 12 10 14 14 15 22 22 5 6 6 16 23 23 16 24 24 15 25 25 7 8 8 7 9 9 131.1434 115.9346 112.9112 114.7393 114.355 113.4219 179.6645 179.6644 118.1534 124.2743 117.5716 119.1609 118.3644 122.4746 120.276 118.3234 121.4 113.7061 121.5553 124.7385 119.135 119.806 121.059 121.055 118.9575 119.9874 119.4878 119.6662 120.8459 126.136 117.4243 116.4396 126.6083 116.6277 116.7637 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 2 3 2 19 20 19 8 9 8 3 2 3 -1 -1 -2 179.9313 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0 180.1877 180.0388 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 13 13 21 21 10 10 21 21 17 17 13 13 18 18 13 13 18 18 17 17 19 19 20 20 4 4 12 12 4 4 11 11 1 1 10 10 10 10 22 22 11 11 23 23 12 12 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 10 10 10 10 13 13 13 13 13 13 17 17 13 13 18 18 17 17 18 18 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 11 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 6 7 1 14 1 14 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 178.2437 -2.0814 -0.4568 179.2181 -178.8842 1.1825 -0.1529 179.9138 -179.9 0.0308 -0.2456 179.8289 -179.8441 0.2302 -0.3315 179.8649 0.1635 -179.9104 0.1507 179.9541 94.1638 -85.769 -95.7453 84.4312 -0.1906 179.769 -179.8876 0.0721 -179.7416 0.5217 -0.0649 -179.8017 179.915 -0.1543 -0.045 179.8857 0.0331 179.937 179.7616 -0.3345 0.0097 -179.9773 -179.9201 0.0929 -0.0043 179.9825 -179.9073 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 315.74089999999984 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-2.8444 3.0238 0.7313 -2.5891 -185.2726 -23.7329 -56.6799 -38.5969 -18.3109 -6.9954 -13.9600 -4.4610 -12.4757 4.0750 -7482.5770 -3492.3900 -683.7338 282.2334 -263.5976 193.2883 26.4923 -250.5995 36.3048 -1891.8466 -1491.5175 -703.3543 -11.8418 -108.3937 56.9563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.74089999999984 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.942467 0.000000 10.217222 9.552254 0.000000 3.006519 7.213638 7.316623 0.000000 4.764782 4.968189 6.922919 2.308426 0.000000 5.384467 6.930534 4.959895 2.396440 2.443186 0.000000 6.998253 4.962234 4.964068 4.125383 2.440745 2.445038 0.000000 6.889349 2.826118 7.250989 4.637520 2.329235 4.104467 2.334178 0.000000 7.712684 7.243522 2.826369 4.720861 4.096584 2.328483 2.330072 4.662268 0.000000 2.817624 8.625086 7.532741 1.415157 3.691262 3.024295 5.206457 6.010502 5.251664 0.000000 1.834591 9.454408 8.920743 2.435517 4.700440 4.430205 6.507216 7.017762 6.675095 1.423912 0.000000 4.129446 9.428106 6.674807 2.508390 4.474923 2.952817 5.383538 6.675176 4.793930 1.422165 2.434067 0.000000 4.322977 6.306390 6.288648 1.372650 1.384423 1.373257 2.754992 3.563277 3.551292 2.538302 3.765615 3.122650 0.000000 2.788926 10.848548 9.507257 3.741984 6.042874 5.438549 7.683462 8.370173 7.539751 2.477829 1.402635 2.836336 4.999556 0.000000 4.626811 10.826505 7.428196 3.778983 5.864277 4.308266 6.752162 8.083043 5.927975 2.455848 2.792296 1.409665 4.525826 2.441846 0.000000 4.110340 11.480682 8.834524 4.268937 6.538110 5.388961 7.790646 8.844257 7.217466 2.855702 2.428409 2.457500 5.309211 1.413797 1.413127 0.000000 6.122765 4.193014 6.292082 3.532529 1.358710 2.737589 1.378928 1.366911 3.549197 4.832950 5.964821 5.371503 2.310217 7.264037 6.780988 7.618721 0.000000 6.593399 6.281346 4.194273 3.590643 2.728664 1.368452 1.368316 3.543476 1.367920 4.380607 5.772881 4.273649 2.304007 6.806579 5.582157 6.726242 2.296462 0.000000 7.707123 1.617537 8.195514 5.709972 3.421088 5.313023 3.419914 1.208581 5.738303 7.108515 8.028175 7.845901 4.724201 9.405667 9.249985 9.958686 2.575482 4.701760 0.000000 8.760790 8.189833 1.617771 5.805452 5.305168 3.416620 3.418208 5.740967 1.208602 6.173465 7.589406 5.501779 4.709541 8.322395 6.463666 7.827235 4.709486 2.576512 6.752663 0.000000 2.430105 6.903685 8.228784 1.028182 2.351477 3.269679 4.583530 4.573347 5.546026 2.081474 2.558171 3.393412 2.010025 3.959454 4.537261 4.772918 3.704121 4.313070 5.512976 6.679455 0.000000 4.981537 9.045918 5.587679 2.744621 4.223304 2.218700 4.646910 6.233125 3.767707 2.164300 3.419395 1.090736 2.843228 3.926988 2.186102 3.451639 4.878433 3.417680 7.434689 4.420031 3.754398 0.000000 2.895293 11.520581 10.600439 4.600645 6.855100 6.468019 8.646387 9.161730 8.610241 3.459964 2.165218 3.929763 5.920197 1.093575 3.441423 2.188618 8.129441 7.832214 10.140825 9.410669 4.630173 5.020330 0.000000 5.721641 11.499844 7.054302 4.666128 6.587549 4.726113 7.143013 8.705984 5.967815 3.440575 3.887111 2.163395 5.210853 3.435616 1.094835 2.177646 7.363812 5.872274 9.898401 6.303670 5.505733 2.508177 4.351722 0.000000 4.963245 12.574961 9.517117 5.363001 7.630915 6.403063 8.826213 9.933733 8.113661 3.950007 3.419922 3.450765 6.391220 2.174356 2.186368 1.094307 8.698678 7.717840 11.051757 8.630843 5.845243 4.361032 2.519657 2.521438 0.000000 0.2255867 0.1460638 0.0886620 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= 218 218 218 218 219 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 10153 NPrTT= 51153 LenC2= 8049 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 210 210 210 210 210 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2005.24604865704 -2005.13861378962 0.107434867416 -2005.43388505531 -0.295271265686 -2005.36729048153 0.066594573776 -2005.56010627000 -0.192815788469 -2005.56968007474 -0.009573804737 -2005.57075427690 -0.001074202161 -2005.57093639131 -0.000182114413 -2005.57094806162 -0.000011670310 -2005.57095238195 -0.000004320325 -2005.57094877569 0.000003606257 -2005.57094817569 0.000000599999 -2005.57094872414 -0.000000548450 -2005.57094915768 -0.000000433535 -2005.57094928843 -0.000000130748 -2005.57094929140 -0.000000002975 -2005.57094929179 -0.000000000391 -2005.57094929183 -0.000000000040 -2005.57094929182 0.000000000015 -2005.57094929 19 2.000470279479e+03 -8.125062217780e+03 2.421347163462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 402653184 MDV= 24466249 LenX= 24466249 LenY= 24411052 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35979957e+00 -1.55431061e-01 5.27584760e-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 25 17 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.003572783 0.043013539 -0.011509373 0.007071173 0.002195958 0.010180380 0.002765855 -0.008963741 0.009269453 0.021173524 0.015118863 -0.005733187 0.006714365 0.017735799 -0.000366397 0.003760691 -0.020083924 -0.005582111 0.014863308 -0.006111348 -0.006289140 -0.043960060 -0.006984642 -0.082752723 -0.019778151 0.052509960 -0.074580047 0.033775882 -0.009182911 -0.002983869 -0.011284520 -0.023430388 0.005816716 -0.006203627 -0.020764719 0.010601624 -0.062871588 0.006140763 0.015351847 -0.009878379 0.001663127 0.000222372 0.000951656 -0.007090053 0.002035581 -0.010721464 -0.005896857 -0.000089179 -0.022061914 0.002999040 -0.021544927 -0.014270824 0.019652545 -0.019608031 0.075486069 0.026917964 0.098430109 0.028038670 -0.091552042 0.081786180 0.003701626 0.010668233 0.000594941 0.006736478 0.003561194 -0.003400171 -0.002412534 0.005116473 -0.001489567 0.000636452 -0.005496670 0.001716828 -0.005805472 -0.001736163 -0.000077310 0.098430109 0.028970344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2005.65286136916 -2005.65364771881 -0.000786349653 -2005.65362042969 0.000027289119 -2005.65365568849 -0.000035258800 -2005.65365643558 -0.000000747086 -2005.65367762706 -0.000021191476 -2005.65367785311 -0.000000226056 -2005.65367741926 0.000000433852 -2005.65367794586 -0.000000526603 -2005.65367798024 -0.000000034380 -2005.65367798252 -0.000000002274 -2005.65367798254 -0.000000000023 -2005.65367798264 -0.000000000100 -2005.65367798256 0.000000000077 -2005.65367798 14 1.998973540485e+03 -7.955222167755e+03 2.337495662678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675756. IVT= 185676 IEndB= 185676 NGot= 402653184 MDV= 24466249 LenX= 24466249 LenY= 24411052 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730855 -88.113245 -88.111012 -14.077520 -14.075348 -14.073223 -14.044071 -14.043955 -14.042482 -10.067717 -10.066344 -10.053670 -10.034319 -10.032130 -9.991204 -9.989079 -9.938787 -9.931269 -9.929914 -9.927335 -9.209807 -7.714840 -7.712616 -7.035321 -7.022018 -7.021558 -5.738359 -5.736129 -5.729029 -5.727582 -5.726808 -5.725360 -1.000715 -0.939458 -0.937519 -0.901997 -0.861904 -0.856552 -0.820728 -0.781559 -0.759448 -0.754288 -0.717898 -0.707215 -0.693302 -0.684888 -0.630815 -0.587788 -0.568136 -0.550159 -0.533921 -0.506264 -0.491586 -0.468423 -0.459700 -0.429196 -0.424248 -0.417335 -0.415724 -0.414909 -0.414250 -0.403829 -0.388788 -0.381161 -0.378835 -0.361982 -0.348973 -0.347177 -0.332846 -0.328622 -0.310861 -0.299143 -0.292960 -0.255926 -0.254156 -0.250645 -0.248811 -0.248714 -0.245909 -0.244535 -0.220992 -0.132138 -0.112922 -0.062969 -0.061823 -0.059751 -0.050524 -0.043171 -0.026997 -0.002870 0.016305 0.021266 0.053136 0.064853 0.080620 0.097695 0.109361 0.117867 0.121033 0.130865 0.138854 0.140625 0.147434 0.164462 0.168521 0.188643 0.190202 0.194898 0.206915 0.216292 0.225981 0.228325 0.233408 0.240912 0.244629 0.247135 0.268762 0.268958 0.274603 0.290792 0.304998 0.309975 0.312373 0.316188 0.324149 0.330249 0.347154 0.355028 0.356618 0.360806 0.366724 0.369056 0.376656 0.381328 0.388874 0.396633 0.401013 0.407177 0.413249 0.418809 0.429251 0.448305 0.459565 0.472872 0.502936 0.511166 0.520098 0.538894 0.542649 0.547516 0.550408 0.560860 0.563722 0.568632 0.580858 0.583016 0.591684 0.598587 0.612647 0.618826 0.638984 0.644297 0.654852 0.659288 0.668138 0.687834 0.699612 0.707247 0.708431 0.729193 0.756079 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-0.09376 0.70814 0.40990 0.07307 -0.08422 0.04625 -0.04048 -0.07796 0.04183 -0.11601 0.33813 -0.23079 0.55217 0.31901 -0.08701 1.09847 0.37451 -0.11754 -0.93183 -0.22690 0.90285 -2.84872 -1.07897 -1.21609 -1.08914 -0.25554 0.41045 0.48077 -0.57257 0.06034 -2.38958 -0.17753 -1.67553 -0.33366 1.46691 0.00007 0.00002 0.00143 -0.00158 0.00062 -0.00118 -0.00030 -0.06871 -0.01170 -0.01671 0.00057 -0.10699 -0.05080 0.01152 0.00202 0.00186 0.00743 0.01328 -0.11365 -0.09326 0.05049 -0.04003 -0.05169 -0.00321 0.00543 -0.03070 0.02276 0.01587 0.00388 -0.00243 -0.00008 -0.02465 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97487 1.00981 1.08837 0.93647 1.80252 1.78207 1.80280 0.22713 0.22893 0.22777 0.92173 0.65971 0.91914 0.95212 0.57538 0.97949 0.74109 1.22727 0.97866 1.00683 1.10875 0.81067 1.79553 1.79740 1.80182 0.21192 0.21150 0.21051 0.65586 0.68091 0.73784 0.49801 0.56330 0.76174 0.74109 1.22727 0.97867 1.00681 1.10877 0.81112 1.80372 1.78920 1.80182 0.21009 0.21334 0.21052 0.76503 0.57155 0.73781 0.78360 0.27833 0.76164 1.15908 0.83117 0.82305 0.73599 0.96173 1.01751 1.15901 0.07495 0.18679 0.44685 1.15973 0.83031 0.88836 0.74556 0.91535 1.12091 0.89942 -0.06593 0.28586 0.30189 1.15971 0.83031 0.88680 0.73977 1.02912 1.00753 0.90857 0.13255 0.09241 0.31242 1.15980 0.83024 0.89682 0.74835 1.11023 0.91611 0.89256 0.24277 -0.05675 0.29467 1.15900 0.83126 0.84085 0.46474 1.04548 1.05399 1.04628 -0.13923 -0.04922 0.31722 1.15901 0.83126 0.84117 0.46568 1.08558 1.01310 1.04610 0.26816 -0.45416 0.31774 1.17435 0.81407 0.76321 0.28388 0.82323 0.92957 0.83132 -0.15496 -0.23505 0.19518 1.17445 0.81387 0.73748 0.74915 0.95126 0.72772 0.86445 0.12495 -0.03587 0.26804 1.17435 0.81405 0.75481 0.54566 0.96600 0.89662 0.76302 0.08130 0.07246 0.23324 1.17437 0.81426 0.78426 0.21492 0.87259 0.87873 0.79644 0.00936 0.15106 0.18164 1.17438 0.81409 0.75567 0.51590 0.91728 0.93005 0.76945 0.06399 0.04772 0.22679 1.17441 0.81412 0.75527 0.53786 0.90978 0.94669 0.75000 -0.03854 0.13843 0.24139 1.17441 0.81417 0.75570 0.53052 0.94192 0.90322 0.76137 0.11927 -0.00657 0.24275 1.17431 0.81442 0.77861 0.21059 0.87220 0.87556 0.81955 0.10375 0.11216 0.19291 1.17431 0.81440 0.78062 0.19768 0.89943 0.85112 0.81631 0.19331 -0.00933 0.19205 1.17454 0.81429 0.80430 0.75562 0.90007 0.87369 0.77414 0.21709 0.21524 0.20431 1.17454 0.81429 0.80419 0.75737 0.78145 0.99257 0.77405 0.20652 0.22614 0.20461 0.47813 0.17390 0.50480 0.17280 0.51085 0.23030 0.51432 0.24922 0.51405 0.24599 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 25 Cl S S N N N N N N C C C C C C C C C C C H H H H H -0.056154 0.200385 0.199629 -0.396134 -0.081475 -0.099207 -0.034782 0.429629 0.426375 0.575209 -0.375501 -0.301500 0.122369 -0.215328 -0.229414 -0.236760 0.045938 0.090106 -0.733296 -0.735731 0.347973 0.322398 0.258849 0.236459 0.239964 0.00000 -1.54303729e+00 -2.23891355e-01 1.96827076e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9220 -0.5691 0.0500 3.9634 -131.5795 -141.6672 -136.3012 3.5439 -0.5397 -0.0046 4.9365 -5.1513 0.2148 3.5439 -0.5397 -0.0046 -260.7437 -27.0387 -33.5193 -66.7760 -30.8294 -6.5393 -16.8375 -6.8811 -11.0867 0.9401 -8491.7987 -5708.4686 -155.2914 -12.1974 32.4746 -13.4285 22.0414 70.2511 22.5082 -2465.0755 -1574.5549 -971.8127 5.8078 18.9381 -24.4073 0 -2005.653678 5.86E-9 2.348E-4 3.6701752,-3.8298373,0.1596621,2.6347972,-0.401275,-0.00343 C01 [X(C11H5Cl1N6S2)] -1.5430373 -0.2238914 0.0196827 @ 0.000000806 0.000389312 0.000005525 -0.000043406 0.000051219 -0.000011950 0.000114950 0.000064345 -0.000039636 0.000223290 -0.000222972 0.000628314 0.000085112 0.000444031 -0.000202564 0.000045406 -0.000371376 0.000215069 0.000473488 0.000004998 0.000034227 -0.000281230 0.000081070 0.000146640 -0.000344885 0.000109870 0.000201053 0.000321579 0.000029246 -0.000512260 -0.000241857 -0.000447267 -0.000071686 -0.000208452 -0.000258420 0.000342313 -0.000520475 0.000179605 -0.000162141 0.000035069 0.000108476 0.000075743 -0.000132100 0.000268463 -0.000080106 0.000140185 -0.000189120 -0.000022586 0.000424966 0.000370415 0.000065350 -0.000158862 -0.000623778 -0.000433419 -0.000052708 -0.000342115 -0.000050251 -0.000039841 0.000217468 0.000002221 -0.000083466 0.000026758 -0.000000395 0.000146620 0.000098178 -0.000158550 0.000032223 0.000009345 -0.000056868 0.000028370 -0.000003204 0.000077802 0.000035219 0.000005452 0.000008154 315.74089999999984 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000035176 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H5ClN6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.74089999999984 0 1 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26394.inp" -scrdir="/scratch/" chk=000035176-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035176 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 35 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000628 0.000235 0.209935 0.034140 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.596215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.0992243904 234 536 234 81 81 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 25 25 25 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 0 315.74089999999984 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.942467 0.000000 10.217223 9.552254 0.000000 3.006520 7.213638 7.316623 0.000000 4.764783 4.968189 6.922919 2.308426 0.000000 5.384468 6.930535 4.959895 2.396441 2.443186 0.000000 6.998253 4.962235 4.964068 4.125383 2.440744 2.445038 0.000000 6.889350 2.826118 7.250989 4.637521 2.329235 4.104467 2.334179 0.000000 7.712684 7.243523 2.826369 4.720861 4.096584 2.328483 2.330072 4.662268 0.000000 2.817624 8.625086 7.532741 1.415157 3.691262 3.024296 5.206457 6.010503 5.251664 0.000000 1.834590 9.454408 8.920744 2.435517 4.700441 4.430205 6.507216 7.017763 6.675096 1.423912 0.000000 4.129447 9.428107 6.674807 2.508390 4.474924 2.952817 5.383538 6.675176 4.793930 1.422166 2.434068 0.000000 4.322978 6.306390 6.288648 1.372650 1.384423 1.373257 2.754992 3.563277 3.551292 2.538302 3.765616 3.122651 0.000000 2.788926 10.848548 9.507257 3.741984 6.042874 5.438550 7.683462 8.370174 7.539751 2.477829 1.402635 2.836336 4.999556 0.000000 4.626811 10.826505 7.428196 3.778982 5.864276 4.308266 6.752161 8.083043 5.927975 2.455847 2.792297 1.409664 4.525826 2.441846 0.000000 4.110340 11.480683 8.834525 4.268937 6.538111 5.388962 7.790646 8.844258 7.217466 2.855702 2.428409 2.457500 5.309212 1.413797 1.413127 0.000000 6.122765 4.193014 6.292082 3.532529 1.358710 2.737590 1.378929 1.366911 3.549198 4.832950 5.964822 5.371504 2.310217 7.264037 6.780988 7.618722 0.000000 6.593399 6.281346 4.194273 3.590642 2.728663 1.368451 1.368316 3.543477 1.367921 4.380606 5.772881 4.273649 2.304007 6.806579 5.582156 6.726242 2.296463 0.000000 7.707123 1.617537 8.195515 5.709972 3.421088 5.313023 3.419914 1.208581 5.738303 7.108515 8.028175 7.845901 4.724201 9.405667 9.249985 9.958687 2.575481 4.701760 0.000000 8.760791 8.189833 1.617771 5.805452 5.305168 3.416619 3.418207 5.740966 1.208602 6.173464 7.589406 5.501779 4.709541 8.322396 6.463665 7.827235 4.709486 2.576511 6.752663 0.000000 2.430106 6.903685 8.228784 1.028182 2.351477 3.269679 4.583529 4.573347 5.546026 2.081474 2.558171 3.393413 2.010025 3.959454 4.537260 4.772918 3.704121 4.313069 5.512976 6.679455 0.000000 4.981537 9.045919 5.587680 2.744621 4.223305 2.218700 4.646910 6.233126 3.767707 2.164300 3.419395 1.090736 2.843228 3.926988 2.186101 3.451639 4.878433 3.417680 7.434690 4.420031 3.754397 0.000000 2.895293 11.520581 10.600439 4.600645 6.855101 6.468019 8.646387 9.161731 8.610241 3.459964 2.165218 3.929763 5.920197 1.093575 3.441423 2.188618 8.129441 7.832214 10.140825 9.410669 4.630173 5.020330 0.000000 5.721641 11.499844 7.054303 4.666128 6.587549 4.726114 7.143013 8.705985 5.967814 3.440575 3.887112 2.163395 5.210853 3.435616 1.094835 2.177646 7.363812 5.872274 9.898402 6.303670 5.505732 2.508177 4.351722 0.000000 4.963246 12.574961 9.517117 5.363001 7.630915 6.403063 8.826213 9.933733 8.113660 3.950007 3.419922 3.450764 6.391220 2.174356 2.186368 1.094307 8.698679 7.717839 11.051757 8.630843 5.845243 4.361031 2.519658 2.521437 0.000000 C11H5ClN6S2 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 0 315.74089999999984 AuxInfo=1/0/N:16,15,14,12,19,20,11,10,17,18,13,1,8,9,4,7,5,6,2,3/E:(5,6)(9,10)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.2,18.2,19.1,20.1/rA:25ClS1S1NN2N2N2N2N2C3C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;;;;;;;;s4;s1s10;s10;s4s5s6;s11;s12;s14s15;s5s7s8;s6s7s9;s2s8;s3s9;s4;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2255867 0.1460637 0.0886620 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= 10153 NPrTT= 51153 LenC2= 8049 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.78D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 210 210 210 210 210 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2005.38516371878 -2005.33715848578 0.048005233007 -2005.53465217372 -0.197493687941 -2005.45255730369 0.082094870025 -2005.63271989063 -0.180162586942 -2005.65074492499 -0.018025034351 -2005.65341188245 -0.002666957461 -2005.65363627665 -0.000224394200 -2005.65364240484 -0.000006128195 -2005.65364591010 -0.000003505255 -2005.65366899259 -0.000023082497 -2005.65366844698 0.000000545615 -2005.65366884413 -0.000000397146 -2005.65366934394 -0.000000499817 -2005.65366940404 -0.000000060096 -2005.65366940605 -0.000000002008 -2005.65366940638 -0.000000000329 -2005.65366940657 -0.000000000194 -2005.65366940654 0.000000000031 -2005.65366941 19 1.998973557231e+03 -7.955222059381e+03 2.337495608353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676132. IVT= 186052 IEndB= 186052 NGot= 402653184 MDV= 24465873 LenX= 24465873 LenY= 24410676 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= 27495 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384497986. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.59D-14 1.28D-09 XBig12= 1.11D+03 2.11D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.59D-14 1.28D-09 XBig12= 4.96D+02 5.39D+00. 75 vectors produced by pass 2 Test12= 1.59D-14 1.28D-09 XBig12= 6.23D+00 3.58D-01. 75 vectors produced by pass 3 Test12= 1.59D-14 1.28D-09 XBig12= 1.13D-02 1.39D-02. 73 vectors produced by pass 4 Test12= 1.59D-14 1.28D-09 XBig12= 1.09D-05 3.71D-04. 29 vectors produced by pass 5 Test12= 1.59D-14 1.28D-09 XBig12= 2.81D-09 6.57D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.28D-09 XBig12= 7.37D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 1.59D-14 1.28D-09 XBig12= 6.83D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.251 -39.726 357.846 -0.138 0.097 72.063 673.273 -93.765 784.576 -0.865 0.019 105.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1654.200S Mon May 8 11:54:21 2017 -100.73086 -88.11325 -88.11101 -14.07752 -14.07535 -14.07322 -14.04407 -14.04395 -14.04248 -10.06772 -10.06634 -10.05367 -10.03432 -10.03213 -9.99120 -9.98908 -9.93879 -9.93127 -9.92991 -9.92734 -9.20981 -7.71484 -7.71262 -7.03532 -7.02202 -7.02156 -5.73836 -5.73613 -5.72903 -5.72758 -5.72681 -5.72536 -1.00071 -0.93946 -0.93752 -0.90200 -0.86190 -0.85655 -0.82073 -0.78156 -0.75945 -0.75429 -0.71790 -0.70721 -0.69330 -0.68489 -0.63082 -0.58779 -0.56814 -0.55016 -0.53392 -0.50626 -0.49159 -0.46842 -0.45970 -0.42920 -0.42425 -0.41734 -0.41572 -0.41491 -0.41425 -0.40383 -0.38879 -0.38116 -0.37883 -0.36198 -0.34897 -0.34718 -0.33285 -0.32862 -0.31086 -0.29914 -0.29296 -0.25593 -0.25416 -0.25065 -0.24881 -0.24871 -0.24591 -0.24454 -0.22099 -0.13214 -0.11292 -0.06297 -0.06182 -0.05975 -0.05052 -0.04317 -0.02700 -0.00287 0.01630 0.02127 0.05314 0.06485 0.08062 0.09770 0.10937 0.11787 0.12104 0.13086 0.13885 0.14063 0.14743 0.16446 0.16852 0.18865 0.19020 0.19490 0.20692 0.21629 0.22599 0.22832 0.23341 0.24091 0.24462 0.24714 0.26876 0.26896 0.27460 0.29079 0.30500 0.30997 0.31237 0.31619 0.32415 0.33025 0.34715 0.35503 0.35662 0.36081 0.36673 0.36906 0.37666 0.38133 0.38888 0.39664 0.40101 0.40718 0.41325 0.41881 0.42925 0.44831 0.45957 0.47287 0.50294 0.51116 0.52010 0.53889 0.54265 0.54752 0.55041 0.56086 0.56372 0.56863 0.58086 0.58302 0.59168 0.59859 0.61265 0.61883 0.63899 0.64430 0.65485 0.65929 0.66814 0.68783 0.69961 0.70724 0.70843 0.72919 0.75608 0.78216 0.80056 0.81769 0.82274 0.83329 0.85149 0.86473 0.88147 0.89449 0.91079 0.91610 0.93255 0.95209 0.98304 1.01088 1.01893 1.05972 1.12073 1.14268 1.17158 1.18231 1.20772 1.23242 1.23472 1.27486 1.32257 1.34998 1.38722 1.41670 1.45310 1.48280 5.07403 5.07621 5.07730 5.07960 5.15607 5.15847 5.85165 5.88691 5.90721 7.38027 7.48875 8.83167 22.25811 22.35135 22.36816 22.39762 22.39818 22.41321 22.52010 22.55245 22.62075 22.64566 22.74984 31.41351 31.42281 31.44464 31.48179 31.49232 31.51281 191.61602 191.74457 217.73729 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 25 Cl S S N N N N N N C C C C C C C C C C C H H H H H -0.056165 0.200380 0.199633 -0.396138 -0.081480 -0.099207 -0.034790 0.429636 0.426362 0.575212 -0.375493 -0.301489 0.122352 -0.215331 -0.229414 -0.236762 0.045944 0.090138 -0.733294 -0.735736 0.347974 0.322393 0.258848 0.236459 0.239965 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 15 16 17 18 19 20 Cl S S N N N N N N C C C C C C C C C C C -0.056165 0.200380 0.199633 -0.048164 -0.081480 -0.099207 -0.034790 0.429636 0.426362 0.575212 -0.375493 0.020904 0.122352 0.043517 0.007046 0.003203 0.045944 0.090138 -0.733294 -0.735736 0.00000 -1.54461430e+00 2.13557384e-01 7.26025043e-03 3.65250524e+02 -3.97264208e+01 3.57845823e+02 -1.38079610e-01 9.68228159e-02 7.20634583e+01 -3.9512 -1.1435 -0.0024 -0.0008 0.0015 3.6632 11.5535 15.1953 21.7837 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 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|A|A|A 11.5428 15.1204 21.7575 33.9978 66.3695 84.9924 91.5964 142.7899 167.8466 189.7083 211.4012 225.7499 237.5677 298.2469 309.5017 348.6815 376.4732 399.0846 403.7508 416.4478 438.6644 442.3297 444.5347 451.7116 537.3453 552.8786 599.7387 664.7727 684.1038 703.7466 709.9978 722.1373 736.5091 761.0620 774.7334 805.1723 823.4182 870.5605 876.8616 903.8247 955.1888 1002.3260 1008.2967 1031.6653 1047.7436 1076.0758 1129.9889 1172.9108 1208.9777 1238.5305 1278.4608 1311.7406 1350.6537 1374.9185 1400.6176 1436.0235 1443.0405 1463.3960 1491.9522 1556.4707 1585.7268 1612.6574 2178.6281 2201.6613 3145.3222 3161.5658 3178.3889 3192.7627 3458.0528 20.5648 17.3286 9.6472 10.9337 8.0132 12.9703 9.4563 5.7325 17.7000 8.4887 12.0784 8.8930 11.0138 5.1907 16.5713 8.4871 13.9771 9.7870 12.7514 12.4628 13.2703 3.9942 8.4500 12.5364 3.6208 10.0053 7.4908 7.5739 4.0744 11.0565 9.4233 4.6779 13.2313 1.2142 1.9546 3.6613 6.9216 10.4461 1.3440 10.7266 1.3533 1.3173 7.1403 3.9315 2.7331 10.0216 1.6177 1.0769 5.4044 2.2035 3.4691 2.0786 8.5238 8.5727 8.3738 2.9081 5.7050 2.9023 2.7439 5.3571 4.5773 5.7133 12.9048 12.8992 1.0868 1.0922 1.0982 1.0957 1.0751 0.0016 0.0023 0.0027 0.0074 0.0208 0.0552 0.0467 0.0689 0.2938 0.1800 0.3180 0.2670 0.3662 0.2720 0.9353 0.6080 1.1672 0.9184 1.2247 1.2735 1.5045 0.4604 0.9838 1.5071 0.6160 1.8019 1.5875 1.9721 1.1235 3.2263 2.7988 1.4373 4.2287 0.4143 0.6912 1.3985 2.7650 4.6645 0.6088 5.1628 0.7275 0.7797 4.2771 2.4654 1.7677 6.8371 1.2170 0.8729 4.6541 1.9915 3.3408 2.1073 9.1616 9.5482 9.6786 3.5333 6.9995 3.6619 3.5985 7.6464 6.7814 8.7544 36.0885 36.8395 6.3345 6.4321 6.5364 6.5806 7.5748 0.0047 0.0549 0.4265 0.0152 0.0353 0.1824 1.2916 0.0097 0.7854 0.0075 0.3299 2.7481 0.4603 2.6828 0.1024 1.5554 5.6587 0.6372 0.8144 1.5022 0.7874 7.9558 1.9158 0.3034 2.5979 2.3696 31.7754 35.8205 9.8498 0.2283 11.6977 0.7386 168.9287 47.4851 47.1304 89.7019 16.7972 8.4518 3.6035 51.5763 4.7796 2.7130 50.1866 41.6450 4.1045 30.8356 10.3345 2.4766 1.3117 12.8276 35.2157 31.0240 292.8578 164.9095 1048.3262 476.2812 1117.3102 182.9946 471.9028 657.9211 249.1131 119.6784 3352.3468 1222.3972 2.4613 9.3437 7.1502 23.2807 131.9897 17 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.05 -0.08 0.00 0.12 0.29 0.00 0.61 -0.13 0.00 -0.10 -0.03 0.00 -0.09 0.02 0.00 -0.14 0.00 0.00 -0.13 0.05 0.00 -0.08 0.06 0.00 -0.18 0.04 0.00 -0.11 -0.06 0.00 -0.09 -0.09 0.00 -0.14 -0.06 0.00 -0.11 0.00 0.00 -0.11 -0.11 0.00 -0.16 -0.09 0.00 -0.14 -0.12 0.00 -0.10 0.04 0.00 -0.15 0.03 0.00 0.01 0.17 0.00 0.19 -0.04 0.00 -0.08 -0.03 0.00 -0.16 -0.04 0.00 -0.09 -0.13 0.00 -0.18 -0.10 0.00 -0.15 -0.14 0.00 -0.18 0.10 0.00 0.39 0.32 0.00 -0.17 -0.12 0.00 -0.06 -0.02 0.00 -0.09 -0.14 0.00 0.03 -0.10 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