Gaussian 09 GINC-KIMIK2124 CBGUSER 000074369 EM64L-G09RevD.01 6-Jun-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 188.16279999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12250.inp" -scrdir="/scratch/" chk=000074369.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074369 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 6 9 10 13 24 25 7 8 11 14 12 15 16 17 18 19 20 21 13 22 13 23 1.4513 1.4514 1.7244 1.771 1.485 1.4851 1.4103 1.0113 1.0114 1.3826 1.3825 1.3949 1.0854 1.3949 1.0854 1.0934 1.0948 1.0935 1.0933 1.0933 1.0948 1.3948 1.0869 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 13 13 24 1 1 7 6 6 11 6 6 12 4 4 4 16 16 17 4 4 4 19 19 20 7 7 13 8 8 13 5 5 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 4 6 6 9 10 10 24 25 25 7 8 8 11 14 14 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 13 23 23 11 12 12 119.4518 109.439 107.2635 109.4596 107.2578 102.6082 117.8315 117.8026 111.9631 120.0319 120.0383 119.9297 119.1123 119.093 121.7947 119.1055 122.0039 118.8899 119.1041 121.963 118.9316 110.7272 109.4319 110.9906 107.108 109.6772 108.8066 110.5989 110.7703 109.7582 109.6899 107.1324 108.8039 119.9943 119.3135 120.6922 119.9968 119.306 120.6971 120.0035 119.9919 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 9 9 9 24 24 25 25 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 10 9 10 9 10 7 8 7 8 7 8 16 17 18 16 17 18 19 20 21 19 20 21 11 12 11 12 11 14 11 14 12 15 12 15 13 22 13 22 13 23 13 23 5 12 5 12 5 11 5 11 -173.6683 -34.5108 53.6677 -167.1748 -60.0012 79.1563 -154.7471 25.2433 -25.275 154.7153 89.9994 -90.0103 -40.0544 -157.8958 82.0051 178.5365 60.6951 -59.404 47.5311 -74.3063 165.526 -171.0476 67.115 -53.0527 -0.0558 179.9647 -179.9628 0.0578 179.9913 -0.3131 0.0012 179.6969 -179.9869 0.442 0.0032 -179.5679 -0.0023 179.923 -179.7076 0.2178 -0.0065 -179.8984 179.5778 -0.3142 -179.9805 -0.001 0.0952 -179.9253 179.9849 0.0054 -0.1247 179.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 5671 NPrTT= 28274 LenC2= 5306 LenP2D= 17812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.33D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00567 0.00569 0.00746 0.00841 0.00961 0.01556 0.01559 0.01715 0.02009 0.02156 0.02158 0.02168 0.02190 0.02247 0.02308 0.02399 0.06873 0.06912 0.07642 0.07736 0.09398 0.10351 0.10466 0.15234 0.15709 0.15840 0.15989 0.15997 0.15999 0.15999 0.16000 0.16004 0.16005 0.16008 0.16322 0.17029 0.18056 0.18875 0.19664 0.21557 0.22001 0.22988 0.24356 0.24995 0.24999 0.25919 0.33193 0.34002 0.34270 0.34325 0.34426 0.34441 0.34487 0.34905 0.35161 0.35255 0.35351 0.35708 0.42495 0.42938 0.43954 0.45712 0.45748 0.45987 0.46479 0.47283 0.48402 0.50767 0.95309 RFO step: Lambda=-1.68542826D-06. 1 2 3 0.00213369 0.00000220 0.00000000 0.00000553 0.00000521 0.00000521 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 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 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 3.07677 3.07689 3.60302 3.54483 2.80000 2.80019 2.62591 1.92011 1.92009 2.66173 2.66135 2.65584 2.06959 2.65602 2.06948 2.08374 2.08871 2.10546 2.08377 2.10546 2.08870 2.70149 2.07150 2.70150 2.07155 2.15752 1.82492 1.87218 1.82384 1.87157 1.90313 1.92599 1.92781 2.01036 2.11050 2.11115 2.06080 2.07386 2.07374 2.13516 2.07283 2.09502 2.11475 2.07296 2.09463 2.11500 1.89814 1.87201 1.99118 1.88501 1.91952 1.89475 1.89797 1.99142 1.87156 1.91953 1.88532 1.89480 2.10347 2.08976 2.08987 2.10335 2.08995 2.08980 2.10179 2.10286 2.07849 -3.10756 -0.86448 0.88668 3.12976 -1.10982 1.13326 -2.73537 0.37543 -0.38434 2.72646 1.58096 -1.59143 -0.82205 -2.85656 1.32761 -3.01936 1.22931 -0.86970 0.81682 -1.33289 2.85138 3.01320 0.86348 -1.23543 0.01767 -3.11330 3.11688 -0.01409 3.12417 0.01869 0.01451 -3.09098 -3.12421 -0.01933 -0.01455 3.09034 -0.00349 -3.13137 3.10157 -0.02630 0.00357 3.13096 -3.10088 0.02652 -3.13800 -0.00688 -0.01013 3.12099 3.13796 0.00684 0.01056 -3.12056 -0.00021 -0.00033 0.00023 0.00035 -0.00033 -0.00032 0.00006 -0.00001 -0.00001 -0.00015 -0.00015 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 -0.00003 0.00013 -0.00004 0.00009 -0.00003 -0.00014 -0.00005 -0.00004 0.00010 0.00001 0.00001 -0.00001 -0.00009 -0.00006 0.00015 -0.00008 0.00004 0.00004 -0.00008 0.00005 0.00003 0.00003 0.00009 0.00000 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00012 -0.00002 -0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00004 0.00005 0.00006 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00116 -0.00128 0.00199 0.00111 -0.00114 -0.00122 -0.00007 -0.00001 -0.00001 -0.00038 -0.00024 -0.00009 -0.00011 -0.00012 -0.00010 -0.00005 0.00006 -0.00008 -0.00018 0.00004 0.00006 -0.00015 -0.00003 -0.00013 -0.00004 -0.00035 0.00120 -0.00017 0.00084 -0.00051 -0.00113 -0.00082 -0.00051 0.00118 0.00015 0.00020 -0.00032 -0.00032 -0.00022 0.00057 -0.00036 0.00009 0.00028 -0.00035 0.00016 0.00019 0.00036 0.00108 0.00041 -0.00059 -0.00056 -0.00072 0.00018 0.00028 0.00097 -0.00040 -0.00001 -0.00101 0.00005 0.00018 -0.00023 0.00002 0.00020 -0.00022 -0.00004 -0.00002 0.00006 0.00123 0.00186 0.00048 0.00110 0.00115 0.00177 0.00037 0.00147 -0.00057 0.00053 -0.00040 0.00070 0.00007 0.00000 -0.00011 0.00043 0.00036 0.00026 0.00060 0.00079 0.00121 0.00008 0.00028 0.00069 -0.00058 -0.00046 0.00051 0.00064 0.00110 0.00067 -0.00003 -0.00046 -0.00117 -0.00100 -0.00004 0.00013 0.00025 0.00018 0.00069 0.00061 -0.00011 -0.00016 -0.00028 -0.00034 -0.00027 -0.00040 -0.00019 -0.00032 0.00019 0.00032 0.00025 0.00037 0.00019 0.00010 0.00083 0.00105 -0.00039 -0.00029 0.00018 0.00000 -0.00001 -0.00003 -0.00011 0.00013 -0.00002 0.00015 -0.00001 0.00008 0.00008 0.00014 0.00017 0.00010 0.00008 0.00001 -0.00001 0.00003 -0.00001 -0.00006 -0.00017 0.00011 -0.00009 0.00035 -0.00020 0.00002 -0.00012 0.00014 -0.00002 -0.00005 0.00009 -0.00012 -0.00013 0.00023 -0.00011 0.00009 0.00002 -0.00012 0.00010 0.00002 0.00007 -0.00024 -0.00013 0.00004 0.00022 0.00004 0.00019 -0.00013 0.00005 0.00000 -0.00032 0.00019 -0.00005 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00008 -0.00027 -0.00016 -0.00005 0.00005 -0.00032 -0.00022 0.00064 0.00025 0.00091 0.00052 0.00088 0.00050 -0.00026 -0.00021 -0.00002 -0.00022 -0.00017 0.00002 -0.00082 -0.00088 -0.00108 -0.00079 -0.00085 -0.00104 0.00032 -0.00063 0.00067 -0.00027 -0.00057 -0.00049 -0.00017 -0.00008 0.00067 0.00079 0.00026 0.00039 -0.00008 -0.00027 -0.00016 -0.00035 -0.00012 0.00034 -0.00024 0.00021 -0.00071 0.00022 -0.00052 0.00041 0.00081 -0.00012 0.00035 -0.00058 -0.00098 -0.00118 0.00283 0.00216 -0.00152 -0.00152 0.00011 -0.00001 -0.00001 -0.00041 -0.00036 0.00004 -0.00013 0.00002 -0.00011 0.00003 0.00014 0.00005 -0.00001 0.00013 0.00015 -0.00014 -0.00005 -0.00009 -0.00005 -0.00040 0.00103 -0.00006 0.00074 -0.00015 -0.00133 -0.00078 -0.00060 0.00135 0.00013 0.00015 -0.00023 -0.00044 -0.00035 0.00081 -0.00047 0.00018 0.00030 -0.00047 0.00027 0.00021 0.00043 0.00084 0.00027 -0.00055 -0.00035 -0.00068 0.00037 0.00015 0.00102 -0.00040 -0.00033 -0.00081 0.00001 0.00018 -0.00019 -0.00001 0.00020 -0.00019 -0.00006 -0.00007 0.00014 0.00098 0.00169 0.00044 0.00115 0.00083 0.00155 0.00101 0.00173 0.00033 0.00105 0.00048 0.00120 -0.00019 -0.00022 -0.00013 0.00021 0.00019 0.00028 -0.00022 -0.00008 0.00013 -0.00071 -0.00057 -0.00036 -0.00027 -0.00108 0.00118 0.00036 0.00053 0.00018 -0.00019 -0.00054 -0.00050 -0.00021 0.00022 0.00052 0.00017 -0.00009 0.00053 0.00026 -0.00022 0.00018 -0.00053 -0.00013 -0.00098 -0.00017 -0.00071 0.00009 0.00100 0.00020 0.00060 -0.00020 3.07580 3.07571 3.60584 3.54699 2.79848 2.79868 2.62602 1.92010 1.92007 2.66132 2.66099 2.65588 2.06946 2.65604 2.06937 2.08378 2.08885 2.10551 2.08375 2.10559 2.08884 2.70136 2.07145 2.70141 2.07150 2.15712 1.82595 1.87213 1.82458 1.87142 1.90180 1.92521 1.92721 2.01171 2.11062 2.11130 2.06057 2.07342 2.07339 2.13596 2.07236 2.09521 2.11505 2.07249 2.09489 2.11521 1.89857 1.87285 1.99145 1.88446 1.91917 1.89408 1.89834 1.99158 1.87258 1.91913 1.88499 1.89399 2.10348 2.08994 2.08969 2.10334 2.09015 2.08961 2.10173 2.10279 2.07863 -3.10659 -0.86279 0.88712 3.13091 -1.10899 1.13480 -2.73436 0.37716 -0.38400 2.72752 1.58144 -1.59023 -0.82224 -2.85678 1.32748 -3.01915 1.22950 -0.86942 0.81661 -1.33298 2.85151 3.01249 0.86291 -1.23579 0.01741 -3.11438 3.11806 -0.01373 3.12470 0.01887 0.01432 -3.09152 -3.12472 -0.01953 -0.01433 3.09086 -0.00332 -3.13145 3.10210 -0.02604 0.00334 3.13114 -3.10140 0.02640 -3.13897 -0.00705 -0.01084 3.12108 3.13896 0.00704 0.01116 -3.12076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000081 0.008890 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881687e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 6 9 10 13 24 25 7 8 11 14 12 15 16 17 18 19 20 21 13 22 13 23 1.6282 1.6282 1.9066 1.8758 1.4817 1.4818 1.3896 1.0161 1.0161 1.4085 1.4083 1.4054 1.0952 1.4055 1.0951 1.1027 1.1053 1.1142 1.1027 1.1142 1.1053 1.4296 1.0962 1.4296 1.0962 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 9 13 13 24 1 1 7 6 6 11 6 6 12 4 4 4 16 16 17 4 4 4 19 19 20 7 7 13 8 8 13 5 5 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 4 6 6 9 10 10 24 25 25 7 8 8 11 14 14 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 13 23 23 11 12 12 123.617 104.5603 107.2681 104.4983 107.2331 109.0412 110.351 110.4555 115.185 120.9225 120.9597 118.0749 118.8232 118.8166 122.3355 118.7646 120.0361 121.1662 118.7717 120.0133 121.1807 108.7555 107.2582 114.0862 108.0031 109.9804 108.5612 108.7457 114.1002 107.2325 109.9812 108.0209 108.5643 120.52 119.7344 119.7409 120.5129 119.7452 119.7369 120.4236 120.4848 119.0889 -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 = -0.0001|-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 = 0.0002|-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 = 0.0|-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 = 0.0001|-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 = 0.0 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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 9 9 9 24 24 25 25 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 10 9 10 9 10 7 8 7 8 7 8 16 17 18 16 17 18 19 20 21 19 20 21 11 12 11 12 11 14 11 14 12 15 12 15 13 22 13 22 13 23 13 23 5 12 5 12 5 11 5 -178.0501 -49.5312 50.8031 179.322 -63.588 64.9309 -156.725 21.5108 -22.0209 156.2148 90.5822 -91.182 -47.0998 -163.669 76.0666 -172.9966 70.4342 -49.8302 46.8006 -76.3691 163.3719 172.6436 49.4739 -70.7851 1.0126 -178.3789 178.5841 -0.8074 179.0019 1.0706 0.8314 -177.0999 -179.0042 -1.1073 -0.8335 177.0634 -0.2 -179.4141 177.707 -1.507 0.2043 179.391 -177.6671 1.5196 -179.7941 -0.3942 -0.5801 178.8198 179.7916 0.392 0.6048 -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 = 0.0001|-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 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 0 188.16279999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451342 0.000000 1.451361 2.506842 0.000000 1.724424 2.597279 2.597622 0.000000 5.945964 6.525315 6.525491 6.542769 0.000000 1.771002 2.601618 2.601539 2.728248 4.174962 0.000000 2.725902 3.830172 2.934877 3.499111 3.705002 1.382583 0.000000 2.725553 2.934417 3.829754 3.498901 3.704982 1.382480 2.415973 0.000000 2.751383 3.947760 3.144055 1.485030 6.448834 3.210335 3.420622 4.146744 0.000000 2.751042 3.007754 3.939263 1.485119 6.806755 3.423335 4.417641 3.644205 2.461830 0.000000 4.024071 4.963242 4.310165 4.696500 2.429340 2.394458 1.394891 2.789825 4.488794 5.392376 0.000000 4.023789 4.309711 4.962943 4.696337 2.429280 2.394336 2.789735 1.394873 5.064034 4.779351 2.416077 0.000000 4.535711 5.156045 5.156113 5.192524 1.410253 2.764709 2.415912 2.416008 5.207734 5.544395 1.394844 1.394937 0.000000 2.888314 4.185574 2.587937 3.569865 4.568938 2.163426 1.085443 3.406899 3.247140 4.749229 2.141703 3.875025 3.391940 0.000000 2.887018 2.586828 4.184488 3.567884 4.569227 2.162844 3.406567 1.085362 4.510670 3.376576 3.875035 2.142070 3.392245 4.316162 0.000000 2.854945 4.218422 2.715255 2.133103 6.583951 3.352361 3.238955 4.531710 1.093386 3.413409 4.383650 5.409472 5.348036 2.728594 5.037810 0.000000 3.654314 4.704115 3.999590 2.117903 7.391697 4.272434 4.501227 5.115985 1.094751 2.711722 5.514897 6.027176 6.200503 4.276730 5.369723 1.760175 0.000000 3.182250 4.360537 3.749261 2.136420 5.633649 3.027806 3.084836 3.781089 1.093451 2.724583 3.880001 4.453676 4.495924 3.119608 4.272926 1.787812 1.779302 0.000000 2.901179 2.610149 4.154312 2.131544 7.294882 3.790248 4.975988 3.833259 3.407419 1.093330 5.978163 5.066691 6.016072 5.364721 3.283815 4.241018 3.664140 3.757997 0.000000 3.113709 3.402017 4.409122 2.133637 6.003834 3.185756 4.148923 3.103920 2.782645 1.093282 4.885051 4.035381 4.837196 4.677082 2.884577 3.774797 3.170973 2.597554 1.787767 0.000000 3.674872 3.989240 4.685075 2.122098 7.631875 4.408553 5.262824 4.677879 2.657739 1.094755 6.217844 5.731213 6.421490 5.480408 4.430314 3.667321 2.444448 2.989076 1.760411 1.779138 0.000000 4.873395 5.918319 4.921246 5.478169 2.670270 3.377127 2.147496 3.876706 5.042194 6.275249 1.086938 3.405699 2.162116 2.451454 4.961949 4.776258 6.014370 4.415674 6.934255 5.794890 7.023534 0.000000 4.873055 4.920633 5.918012 5.477839 2.670272 3.377072 3.876741 2.147504 5.935394 5.314983 3.405835 1.087064 2.162357 4.962067 2.452029 6.382783 6.835367 5.294167 5.487880 4.477998 6.241015 4.311815 0.000000 6.511380 7.228758 6.918670 7.087357 1.011342 4.762375 4.022535 4.517866 6.820727 7.478082 2.634953 3.342657 2.106953 4.711255 5.454992 6.836325 7.748439 5.989586 8.044123 6.713105 8.257762 2.444028 3.677427 0.000000 6.511237 6.918275 7.228760 7.087253 1.011354 4.762321 4.517867 4.022474 7.106662 7.169521 3.342725 2.634895 2.107028 5.454755 4.711628 7.349556 8.020174 6.272145 7.577023 6.290641 7.998488 3.677431 2.443970 1.751085 0.000000 1.3408318 0.4453324 0.4431269 -9.96674 -9.92783 -9.92583 -9.92346 -9.92298 -9.92273 -9.91502 -9.91498 -7.91688 -5.93699 -5.93408 -5.93197 -1.07737 -0.95445 -0.85838 -0.85618 -0.79763 -0.71250 -0.70192 -0.65682 -0.65108 -0.59186 -0.58376 -0.53144 -0.50072 -0.49270 -0.48643 -0.44494 -0.42978 -0.41658 -0.41607 -0.41150 -0.39529 -0.37827 -0.37702 -0.36715 -0.36497 -0.36277 -0.33953 -0.32683 -0.29979 -0.27611 -0.25557 -0.24874 -0.24502 -0.24390 -0.20689 -0.18949 -0.05285 -0.04410 0.00190 0.04291 0.05767 0.06295 0.07233 0.08718 0.09381 0.10351 0.10865 0.11556 0.11806 0.14111 0.14570 0.15512 0.16113 0.16608 0.17701 0.18694 0.19930 0.20328 0.22612 0.22767 0.23236 0.25312 0.26863 0.27792 0.28830 0.29445 0.32346 0.32601 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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 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 -88.31615 -18.74047 -18.73915 -14.02153 -14.01852 -9.96674 -9.92783 -9.92583 -9.92346 -9.92298 -9.92273 -9.91502 -9.91498 -7.91688 -5.93699 -5.93408 -5.93197 -1.07737 -0.95445 -0.85838 -0.85618 -0.79763 -0.71250 -0.70192 -0.65682 -0.65108 -0.59186 -0.58376 -0.53144 -0.50072 -0.49270 -0.48643 -0.44494 -0.42978 -0.41658 -0.41607 -0.41150 -0.39529 -0.37827 -0.37702 -0.36715 -0.36497 -0.36277 -0.33953 -0.32683 -0.29979 -0.27611 -0.25557 -0.24874 -0.24502 -0.24390 -0.20689 -0.18949 -0.05285 -0.04410 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74090 1.22758 0.97498 1.00650 1.14659 0.41233 1.79997 1.80061 1.79848 0.20834 0.20691 0.20896 0.75253 0.76151 0.72546 0.46337 0.18477 0.42873 1.13253 0.85906 0.95691 1.02134 1.23661 1.03843 1.13633 0.45594 0.32684 0.39963 1.13253 0.85905 0.95759 1.01936 1.24165 1.01308 1.15494 0.45474 0.31003 0.41083 1.15937 0.83093 0.81656 0.79104 1.20338 0.93022 0.89326 0.45905 0.10852 0.14408 1.15903 0.83142 0.81034 0.75969 0.95526 0.98388 1.21411 0.21314 0.21583 0.55736 1.17419 0.81394 0.74069 0.52764 0.85282 0.95036 0.88257 -0.03146 0.02983 0.23763 1.17435 0.81402 0.75509 0.51293 0.92487 0.95248 0.75731 -0.03090 0.14522 0.19759 1.17435 0.81401 0.75459 0.51806 0.92564 0.95057 0.75773 -0.02622 0.13816 0.20439 1.17425 0.81438 0.73467 0.68887 0.95173 0.86622 0.87471 0.20093 0.13869 0.16732 1.17425 0.81439 0.73471 0.68793 0.95562 0.81537 0.92175 0.20051 0.10605 0.19477 1.17427 0.81411 0.74510 0.53380 0.92008 0.92126 0.81769 0.13949 0.09890 0.25927 1.17427 0.81411 0.74522 0.53323 0.91894 0.92287 0.81698 0.13240 0.10271 0.25462 1.17443 0.81406 0.77391 0.28543 0.82961 0.96417 0.77784 -0.06304 -0.26092 0.16444 0.51440 0.21023 0.51418 0.20905 0.51250 0.22581 0.51306 0.24012 0.51688 0.25939 0.51086 0.21309 0.51848 0.25992 0.51249 0.24793 0.51819 0.24576 0.51811 0.24621 0.49687 0.19418 0.49686 0.19429 -6.1710 0.5407 -5.7211 8.4324 -72.8472 -80.1827 -91.5369 1.4910 -9.0487 0.7828 8.6751 1.3395 -10.0146 1.4910 -9.0487 0.7828 -163.9587 2.9039 -15.8000 -38.3574 8.1315 -45.4750 -10.3288 -0.9911 -14.5056 -0.8683 -2055.5880 -562.8589 -579.9055 11.4262 22.3268 1.1143 7.0842 -51.9339 -0.2673 -457.2166 -531.7942 -214.7417 1.2069 -23.3154 -1.7088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628157 0.000000 1.628219 2.870084 0.000000 1.906635 2.801247 2.800133 0.000000 6.074428 6.733212 6.732032 6.953589 0.000000 1.875842 2.825403 2.824819 3.080215 4.198780 0.000000 2.837318 4.086057 3.099708 3.861259 3.729354 1.408528 0.000000 2.837057 3.098301 4.083682 3.867052 3.729880 1.408325 2.467663 0.000000 2.792063 4.099397 3.106962 1.481696 6.896142 3.476677 3.727001 4.482605 0.000000 2.793871 3.098609 4.100028 1.481799 6.922521 3.493681 4.496924 3.752123 2.501954 0.000000 4.147623 5.213098 4.482764 5.087953 2.446722 2.421635 1.405412 2.838475 4.871619 5.489767 0.000000 4.147555 4.482157 5.211127 5.092430 2.447472 2.421630 2.838577 1.405507 5.470743 4.899172 2.464645 0.000000 4.684894 5.391758 5.390938 5.619749 1.389571 2.809210 2.461602 2.461601 5.648788 5.673572 1.429569 1.429573 0.000000 2.944451 4.407214 2.637836 3.862967 4.626046 2.174315 1.095180 3.451437 3.475715 4.802903 2.183511 3.932957 3.461394 0.000000 2.943665 2.633740 4.403369 3.873126 4.626902 2.173840 3.451244 1.095122 4.795222 3.501486 3.932774 2.183702 3.461441 4.341110 0.000000 2.826870 4.296944 2.526347 2.112333 7.099950 3.623973 3.620379 4.851221 1.102669 3.428224 4.853964 5.828915 5.845186 3.065047 5.266688 0.000000 3.747723 4.880199 4.016765 2.094957 7.838140 4.544506 4.805218 5.456193 1.105296 2.814025 5.891199 6.432632 6.635296 4.523138 5.675540 1.786317 0.000000 3.179899 4.535192 3.647465 2.187290 6.071769 3.220769 3.267766 4.121074 1.114161 2.768103 4.184985 4.879739 4.918154 3.172593 4.599871 1.815716 1.801954 0.000000 2.826705 2.514710 4.290963 2.112306 7.136840 3.645972 4.869957 3.655502 3.427812 1.102682 5.854655 4.892515 5.879313 5.276901 3.103430 4.210880 3.804361 3.753871 0.000000 3.185170 3.635090 4.546136 2.187549 6.105926 3.244024 4.147101 3.293888 2.766022 1.114162 4.910564 4.215823 4.951133 4.621173 3.191916 3.754519 3.176865 2.564116 1.815735 0.000000 3.748090 4.010561 4.876745 2.094708 7.866075 4.559492 5.466907 4.831506 2.816568 1.105292 6.449377 5.921116 6.660568 5.677689 4.552611 3.804771 2.679601 3.184845 1.786525 1.801985 0.000000 5.006288 6.186112 5.072068 5.873322 2.688371 3.417839 2.169108 3.934575 5.435852 6.383090 1.096190 3.458953 2.190911 2.516046 5.028675 5.288018 6.407446 4.704854 6.836331 5.800565 7.285537 0.000000 5.006250 5.070712 6.183533 5.880382 2.689522 3.417885 3.934701 2.169333 6.366306 5.465850 3.458950 1.096219 2.190895 5.028884 2.516546 6.813150 7.271949 5.770333 5.330748 4.734492 6.442382 4.366827 0.000000 6.653469 7.461971 7.117576 7.514066 1.016078 4.800426 4.057370 4.557239 7.286764 7.606142 2.660310 3.373101 2.101053 4.786390 5.521430 7.392881 8.216176 6.424044 7.909844 6.796118 8.523650 2.467987 3.702732 0.000000 6.654622 7.119794 7.461432 7.516643 1.016067 4.801459 4.557474 4.059138 7.581485 7.315489 3.372802 2.662090 2.101419 5.521315 4.788760 7.875553 8.498261 6.761424 7.433750 6.457569 8.248009 3.701713 2.470416 1.742572 0.000000 1.2592269 0.4108976 0.4028733 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= 159 159 159 159 159 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 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= 5671 NPrTT= 28274 LenC2= 5256 LenP2D= 17463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.494416245354 -968.480728638621 0.013687606733 -968.844216875606 -0.363488236984 -968.931797001606 -0.087580126001 -969.011014790922 -0.079217789316 -969.014251835324 -0.003237044401 -969.014827482594 -0.000575647270 -969.015030908098 -0.000203425505 -969.015033608408 -0.000002700309 -969.015035779271 -0.000002170864 -969.014756522146 0.000279257125 -969.014756885322 -0.000000363176 -969.014756755385 0.000000129937 -969.014756934428 -0.000000179043 -969.014756937145 -0.000000002717 -969.014756937571 -0.000000000425 -969.014756937589 -0.000000000018 -969.014756937614 -0.000000000025 -969.014756937585 0.000000000029 -969.014756938 19 9.668963486429e+02 -4.210718877481e+03 1.308459098913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42786734e+00 2.12708872e-01 -2.25084445e+00 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 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.062518559 0.003779497 -0.105904782 0.046724689 0.151731749 0.080643716 0.039394451 -0.158865019 0.066239680 0.032055534 0.002936559 -0.050251622 0.016888370 -0.000476080 0.003232264 -0.012419368 -0.000148968 -0.001362788 -0.011176650 -0.016220765 -0.004723142 -0.009809629 0.017215736 -0.003545178 0.003720547 0.002605318 0.013329851 0.001641186 -0.005468267 0.012921293 0.007035775 -0.017706620 0.000269131 0.007506773 0.017322906 0.001774701 -0.043006806 0.001320006 -0.008657146 0.005484955 -0.004063719 0.003277187 0.005569385 0.003663227 0.003824938 -0.000512467 -0.004745849 0.004486243 0.005341532 0.001733639 -0.002632388 -0.010761112 -0.000292034 -0.006473234 0.000414955 0.003025381 0.005481933 -0.010204183 0.006311214 -0.006048540 0.003771146 -0.003957213 -0.003559071 -0.003958954 -0.004531858 -0.000816766 -0.003823960 0.004662599 -0.000378970 -0.003718273 -0.001777713 -0.000630496 -0.003639337 0.001946274 -0.000496817 0.158865019 0.033985756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.083534084342 -969.083569735582 -0.000035651240 -969.083539557043 0.000030178539 -969.083579114605 -0.000039557562 -969.083580289878 -0.000001175273 -969.083746991152 -0.000166701273 -969.083747274410 -0.000000283258 -969.083746840673 0.000000433736 -969.083747391366 -0.000000550693 -969.083747404311 -0.000000012945 -969.083747406276 -0.000000001965 -969.083747406488 -0.000000000212 -969.083747406484 0.000000000004 -969.083747406504 -0.000000000020 -969.083747407 14 9.652660762399e+02 -4.130305164128e+03 1.269659525943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 4160749568 MDV= 4073483763 LenX= 4073483763 LenY= 4073457078 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= 13203 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 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 -88.284357 -18.753231 -18.753070 -14.033723 -14.030710 -9.979409 -9.945519 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22735 0.97809 1.00499 1.13667 0.60344 1.79692 1.79633 1.79741 0.20945 0.20764 0.20996 0.69752 0.70770 0.69425 0.47453 0.24266 0.49595 1.13286 0.85890 0.97894 1.01648 1.23213 0.91072 1.12054 0.49671 0.34765 0.44868 1.13286 0.85890 0.97899 1.01645 1.24056 0.85657 1.16603 0.50093 0.31707 0.47448 1.15983 0.83043 0.86064 0.83395 1.09428 0.90975 0.87633 0.43152 0.04786 0.18585 1.15902 0.83141 0.81153 0.75809 0.95883 0.98731 1.21035 0.19787 0.22783 0.54585 1.17438 0.81400 0.74035 0.59812 0.78337 0.93671 0.87058 -0.01578 -0.01146 0.25067 1.17440 0.81405 0.75630 0.53306 0.91481 0.94449 0.75009 -0.02333 0.13339 0.20397 1.17440 0.81405 0.75625 0.53366 0.91791 0.93848 0.75302 -0.01163 0.11533 0.21119 1.17427 0.81439 0.73408 0.69724 0.94063 0.85198 0.89243 0.21125 0.12763 0.17778 1.17427 0.81439 0.73410 0.69712 0.94337 0.81787 0.92370 0.21289 0.10124 0.20245 1.17432 0.81416 0.74503 0.54473 0.90928 0.90707 0.81635 0.13669 0.09168 0.26479 1.17432 0.81416 0.74503 0.54458 0.90720 0.90997 0.81546 0.12830 0.10459 0.25960 1.17447 0.81412 0.77297 0.30660 0.83026 0.94983 0.76838 -0.05951 -0.23964 0.16887 0.50789 0.21338 0.50784 0.21312 0.50601 0.21812 0.50699 0.24719 0.50875 0.28301 0.50582 0.21744 0.50880 0.28352 0.50698 0.24721 0.51356 0.25593 0.51353 0.25588 0.49398 0.19129 0.49397 0.19133 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.978093 -0.543614 -0.542835 -0.230438 -0.688105 -0.140951 -0.201238 -0.202661 -0.621673 -0.621399 -0.404108 -0.403208 0.513670 0.278735 0.279041 0.275864 0.245819 0.208239 0.276745 0.207682 0.245808 0.230515 0.230592 0.314728 0.314699 0.00000 -2.97468206e+00 2.60527386e-01 -2.21837145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5609 0.6622 -5.6385 9.4551 -71.4137 -81.1317 -91.8114 0.6216 -10.1888 1.1845 10.0386 0.3205 -10.3591 0.6216 -10.1888 1.1845 -200.4903 6.3729 -12.7117 -41.3036 7.1588 -46.0079 -8.3391 -0.9574 -13.2197 -1.8259 -2199.7922 -618.3903 -590.1104 16.5716 31.4989 27.4640 6.2104 -24.8038 -6.7646 -501.5272 -572.7907 -225.4955 3.6678 -19.0830 7.8838 0 -969.0837474 8.713E-9 1.691E-4 7.463439,0.2383011,-7.7017401,0.4621691,-7.5751274,0.8806707 C01 [X(C8H12N2O2S1)] -2.9746821 0.2605274 -2.2183714 @ 0.000497514 -0.000137757 0.000437733 -0.000115834 -0.000201601 -0.000040610 -0.000116946 0.000301070 -0.000067660 -0.000133909 0.000038408 -0.000654108 -0.000046152 0.000015847 -0.000029514 -0.000711152 0.000028135 -0.000139907 0.000197943 -0.000004269 0.000052862 0.000198072 -0.000018050 0.000038832 0.000088142 0.000272295 0.000336085 0.000116035 -0.000355566 0.000271673 -0.000045426 0.000071669 -0.000012044 -0.000034313 -0.000041993 -0.000009278 0.000139892 -0.000014656 0.000052435 -0.000023901 0.000037665 -0.000023363 -0.000019539 -0.000022644 -0.000032145 -0.000004197 -0.000015759 -0.000025087 -0.000016838 -0.000056867 -0.000034562 0.000024851 -0.000010843 -0.000009783 0.000002765 0.000011790 -0.000020689 0.000020544 -0.000000925 -0.000005767 -0.000008708 0.000068292 -0.000026359 -0.000005493 0.000033174 -0.000004244 0.000002342 -0.000020327 -0.000011832 -0.000004591 0.000024717 -0.000019892 -0.000001100 -0.000001805 -0.000022777 188.16279999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074369 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000074369-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 000074369 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000724 0.000176 0.044862 0.013261 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.683204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.2958225627 162 372 162 53 53 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 0 188.16279999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628157 0.000000 1.628219 2.870084 0.000000 1.906635 2.801247 2.800134 0.000000 6.074428 6.733212 6.732033 6.953589 0.000000 1.875843 2.825403 2.824819 3.080216 4.198780 0.000000 2.837318 4.086057 3.099709 3.861259 3.729354 1.408528 0.000000 2.837057 3.098301 4.083682 3.867051 3.729881 1.408325 2.467663 0.000000 2.792063 4.099397 3.106963 1.481696 6.896142 3.476678 3.727001 4.482605 0.000000 2.793871 3.098608 4.100027 1.481798 6.922521 3.493681 4.496923 3.752122 2.501954 0.000000 4.147623 5.213097 4.482763 5.087952 2.446722 2.421634 1.405411 2.838476 4.871618 5.489766 0.000000 4.147555 4.482156 5.211127 5.092430 2.447473 2.421630 2.838577 1.405507 5.470743 4.899172 2.464646 0.000000 4.684893 5.391757 5.390938 5.619748 1.389572 2.809209 2.461601 2.461601 5.648788 5.673571 1.429569 1.429573 0.000000 2.944451 4.407213 2.637835 3.862966 4.626046 2.174314 1.095180 3.451437 3.475714 4.802902 2.183511 3.932957 3.461393 0.000000 2.943665 2.633740 4.403369 3.873126 4.626903 2.173840 3.451244 1.095122 4.795223 3.501485 3.932774 2.183702 3.461441 4.341110 0.000000 2.826870 4.296943 2.526347 2.112333 7.099951 3.623973 3.620379 4.851221 1.102669 3.428224 4.853964 5.828915 5.845186 3.065047 5.266688 0.000000 3.747723 4.880198 4.016765 2.094957 7.838140 4.544506 4.805217 5.456192 1.105295 2.814025 5.891199 6.432632 6.635295 4.523138 5.675540 1.786317 0.000000 3.179900 4.535192 3.647466 2.187290 6.071769 3.220770 3.267766 4.121074 1.114161 2.768103 4.184985 4.879739 4.918154 3.172594 4.599871 1.815716 1.801953 0.000000 2.826705 2.514710 4.290962 2.112306 7.136840 3.645973 4.869956 3.655502 3.427813 1.102682 5.854654 4.892515 5.879313 5.276900 3.103429 4.210880 3.804362 3.753871 0.000000 3.185170 3.635090 4.546136 2.187549 6.105926 3.244024 4.147100 3.293888 2.766023 1.114162 4.910563 4.215823 4.951133 4.621173 3.191916 3.754519 3.176865 2.564116 1.815736 0.000000 3.748090 4.010561 4.876745 2.094708 7.866075 4.559492 5.466907 4.831505 2.816568 1.105292 6.449376 5.921116 6.660567 5.677689 4.552611 3.804771 2.679601 3.184845 1.786526 1.801985 0.000000 5.006288 6.186111 5.072068 5.873321 2.688370 3.417838 2.169107 3.934575 5.435852 6.383090 1.096190 3.458953 2.190911 2.516046 5.028675 5.288017 6.407446 4.704854 6.836331 5.800564 7.285537 0.000000 5.006250 5.070712 6.183533 5.880383 2.689522 3.417885 3.934701 2.169333 6.366307 5.465850 3.458950 1.096219 2.190894 5.028884 2.516546 6.813150 7.271949 5.770334 5.330749 4.734492 6.442383 4.366827 0.000000 6.653469 7.461971 7.117576 7.514066 1.016077 4.800425 4.057370 4.557239 7.286764 7.606142 2.660311 3.373101 2.101054 4.786391 5.521431 7.392881 8.216175 6.424045 7.909844 6.796117 8.523650 2.467987 3.702731 0.000000 6.654623 7.119795 7.461432 7.516643 1.016068 4.801459 4.557475 4.059138 7.581485 7.315489 3.372803 2.662091 2.101420 5.521316 4.788761 7.875554 8.498261 6.761425 7.433751 6.457569 8.248009 3.701714 2.470416 1.742572 0.000000 C8H12N2O2S 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 0 188.16279999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s6;s4;s4;s7;s8;s5s11s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2592269 0.4108976 0.4028733 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= 5671 NPrTT= 28274 LenC2= 5256 LenP2D= 17463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.525409407875 -968.126264661879 0.399144745996 -968.611468936424 -0.485204274545 -968.876911576824 -0.265442640400 -969.039589113416 -0.162677536592 -969.074749170877 -0.035160057461 -969.081806264518 -0.007057093641 -969.083220656602 -0.001414392084 -969.083473858288 -0.000253201686 -969.083585861320 -0.000112003032 -969.083588767356 -0.000002906035 -969.083740359056 -0.000151591700 -969.083740781651 -0.000000422595 -969.083740667037 0.000000114614 -969.083740880113 -0.000000213076 -969.083740926368 -0.000000046255 -969.083740927393 -0.000000001025 -969.083740928327 -0.000000000934 -969.083740928453 -0.000000000127 -969.083740928457 -0.000000000004 -969.083740928472 -0.000000000015 -969.083740928 21 9.652661588153e+02 -4.130305328419e+03 1.269659606112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 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= 7.41D-15 1.28D-09 XBig12= 4.48D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.98D+02 4.14D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 5.47D-01 1.44D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 1.52D-04 2.10D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 2.28D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 2.66D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 9.87D-16 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.788 -0.046 128.467 2.395 0.287 96.454 351.476 -0.211 314.376 18.317 1.237 190.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.900S Tue Jun 6 17:22:55 2017 -88.28435 -18.75323 -18.75306 -14.03373 -14.03071 -9.97941 -9.94552 -9.93333 -9.93328 -9.92576 -9.92574 -9.92522 -9.92502 -7.87566 -5.89570 -5.89333 -5.89305 -0.96178 -0.86971 -0.86751 -0.83590 -0.79176 -0.70192 -0.70050 -0.65398 -0.63375 -0.58369 -0.57458 -0.53880 -0.50091 -0.49797 -0.47105 -0.44127 -0.42265 -0.41571 -0.41328 -0.40633 -0.39936 -0.37664 -0.36887 -0.36691 -0.36061 -0.35557 -0.33757 -0.32775 -0.30207 -0.25002 -0.24746 -0.23092 -0.22947 -0.22787 -0.20475 -0.19536 -0.07785 -0.06228 -0.05934 -0.00629 0.01357 0.02554 0.04062 0.07993 0.08418 0.08531 0.09280 0.10140 0.10574 0.13891 0.14003 0.15061 0.15161 0.15414 0.17159 0.17985 0.18530 0.19636 0.21528 0.21665 0.23874 0.25034 0.26527 0.26593 0.28124 0.28773 0.30944 0.32001 0.32802 0.33010 0.33902 0.34398 0.35872 0.36911 0.37791 0.37898 0.39573 0.39728 0.41865 0.43281 0.44501 0.46040 0.46583 0.49065 0.50550 0.52663 0.53232 0.56323 0.58694 0.60034 0.60994 0.61570 0.62477 0.64088 0.65688 0.70502 0.70676 0.73836 0.77740 0.77803 0.78518 0.81794 0.84116 0.87236 0.88753 0.90339 0.90709 0.94103 0.94327 0.96129 0.98191 0.99057 1.01888 1.02694 1.08809 1.09590 1.10403 1.12060 1.14633 1.18542 1.19076 1.20546 1.34881 1.35789 1.37384 1.45442 1.47005 1.55220 5.08381 5.11677 5.15660 7.40333 22.25906 22.50950 22.51867 22.55408 22.57583 22.60948 22.68893 22.75544 31.45897 31.46897 41.45536 41.45594 191.64628 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.978172 -0.543594 -0.542878 -0.230449 -0.688084 -0.141028 -0.201206 -0.202658 -0.621733 -0.621283 -0.404219 -0.403097 0.513652 0.278711 0.279032 0.275880 0.245828 0.208252 0.276727 0.207652 0.245782 0.230546 0.230572 0.314726 0.314697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.978172 -0.543594 -0.542878 -0.230449 -0.058661 -0.141028 0.077505 0.076374 0.108227 0.108877 -0.173673 -0.172525 0.513652 0.00000 2.95201135e+00 -2.12532524e-02 2.26353544e+00 1.89788398e+02 -4.59412821e-02 1.28466869e+02 2.39513063e+00 2.87074152e-01 9.64543281e+01 -10.1740 -0.0024 -0.0022 0.0007 10.0833 13.8214 44.6175 54.6557 55.5267 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 44.5884 54.5206 55.4433 119.0546 133.2977 205.2213 214.3108 216.5728 227.7763 248.7037 284.1277 286.8004 312.0963 373.3996 391.3279 409.3394 413.7944 416.6055 429.9767 433.8712 480.0034 525.8674 598.3759 623.0809 718.2377 799.1846 811.9143 818.7807 834.0984 855.6890 947.9286 953.3980 964.5667 982.3790 1013.6057 1022.3291 1048.5390 1079.4933 1111.2986 1129.4776 1168.8731 1182.9291 1205.4902 1297.5747 1320.2528 1396.4447 1402.8098 1414.5958 1431.0526 1452.1360 1463.8687 1467.2680 1477.2740 1487.6563 1582.2539 1613.4905 1649.3623 2910.7117 2914.2193 3037.1772 3039.0350 3095.2137 3096.7901 3131.3327 3133.2106 3157.0958 3160.2176 3562.6056 3701.4823 3.3330 3.1727 3.8894 4.1477 6.4225 4.2342 1.3409 1.2756 4.2101 3.2173 5.3942 3.1849 5.6038 3.4264 3.0447 1.0852 2.8176 3.4681 1.4900 4.3729 5.4024 3.0417 7.2256 6.9207 2.9163 8.1633 6.7323 1.2547 1.8767 4.3632 12.2791 1.3458 1.3831 4.8948 1.4349 1.4407 2.5449 1.2297 1.3821 1.1984 5.0739 1.1198 1.6670 1.3010 2.6152 5.1715 1.1410 1.1413 3.6788 1.0489 1.0507 1.0462 1.0610 2.8842 7.3313 4.8411 1.2207 1.0475 1.0468 1.0860 1.0845 1.0983 1.0995 1.0888 1.0887 1.0953 1.0967 1.0453 1.1040 0.0039 0.0056 0.0070 0.0346 0.0672 0.1051 0.0363 0.0353 0.1287 0.1172 0.2566 0.1544 0.3216 0.2815 0.2747 0.1071 0.2842 0.3546 0.1623 0.4850 0.7334 0.4956 1.5243 1.5830 0.8864 3.0719 2.6148 0.4956 0.7693 1.8823 6.5008 0.7207 0.7582 2.7832 0.8686 0.8872 1.6485 0.8443 1.0057 0.9008 4.0844 0.9232 1.4273 1.2906 2.6857 5.9417 1.3229 1.3456 4.4388 1.3031 1.3266 1.3270 1.3642 3.7608 10.8139 7.4256 1.9565 5.2289 5.2378 5.9025 5.9016 6.1993 6.2125 6.2899 6.2969 6.4319 6.4530 7.8166 8.9118 0.7576 0.1295 2.0474 1.0715 0.5243 0.7120 2.7777 2.5103 2.2797 6.4668 1.1754 0.7967 9.3140 0.9731 2.2673 0.0692 0.2917 0.5072 230.4386 158.1112 88.9100 64.7438 28.1079 0.5184 0.7052 40.0224 71.2849 0.2424 61.0710 45.1098 72.1606 1.5203 1.0990 4.5361 0.7999 1.3442 49.3573 0.0094 22.1286 15.3355 11.9117 36.7832 13.1030 4.6367 74.6769 8.8268 20.1185 1.9897 2.1684 24.7805 2.0400 19.3120 51.3888 56.7747 6.5336 161.3067 257.1320 25.4696 97.5962 2.7035 48.5757 2.2550 3.0776 11.9776 12.9250 2.4389 13.2500 106.6649 25.3900 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.00 -0.02 -0.04 -0.04 0.01 -0.04 0.04 0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.18 -0.03 -0.01 0.17 0.13 0.10 0.10 -0.10 0.10 -0.09 0.03 -0.02 -0.18 -0.04 -0.02 0.18 0.00 -0.02 0.00 0.05 0.00 -0.31 -0.05 0.00 0.30 0.16 0.03 0.18 0.18 0.11 0.15 0.16 0.21 0.04 -0.14 0.03 -0.17 -0.12 0.21 -0.07 -0.13 0.11 -0.12 0.05 -0.01 -0.32 -0.06 -0.02 0.33 0.02 -0.02 -0.11 -0.03 -0.03 0.14 -0.01 0.03 -0.01 -0.02 0.06 0.07 -0.01 0.06 -0.08 0.02 -0.08 0.01 -0.02 -0.05 0.04 -0.01 0.01 -0.02 -0.04 0.00 0.07 0.03 0.00 -0.10 0.28 0.00 0.05 -0.19 -0.01 -0.04 -0.05 -0.02 0.09 0.02 -0.02 -0.08 -0.01 -0.03 0.01 -0.06 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