Gaussian 09 GINC-KIMIK2102 CBGUSER 000156445 EM64L-G09RevD.01 31-Aug-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 188.16609999999991 0 1 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22160.inp" -scrdir="/scratch/" chk=000156445.chk nprocshared=8 mem=21GB #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 000156445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 12 12 13 7 9 10 7 12 8 13 6 10 21 22 23 8 10 11 14 15 16 17 18 13 20 19 1.782 1.8152 1.244 1.3478 1.3477 1.3477 1.3479 1.3817 1.3967 1.0154 1.0192 1.0192 1.3776 1.4556 1.5167 1.0949 1.0949 1.0953 1.0953 1.0951 1.3775 1.0829 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 5 5 22 1 1 3 4 4 7 1 1 1 11 11 14 2 2 5 9 9 9 16 16 17 3 3 13 4 4 12 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 12 13 10 21 21 22 23 23 3 8 8 7 10 10 11 14 15 14 15 15 5 8 8 16 17 18 17 18 18 13 20 20 12 19 19 101.743 116.0724 116.07 119.8974 118.0512 122.0501 106.8259 106.8277 106.0195 115.7914 122.2415 121.9671 121.9591 114.5927 123.4481 110.5667 109.6288 109.6277 109.1851 109.1781 108.6218 122.8519 120.3727 116.7688 111.5402 111.5374 109.9185 108.5438 107.5656 107.5723 121.9647 116.1077 121.9276 121.9666 116.1086 121.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 12 12 7 7 13 13 8 8 10 10 21 21 6 6 21 21 1 1 3 3 4 4 7 7 1 1 1 14 14 14 15 15 15 3 3 20 20 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 7 7 9 9 9 7 7 12 12 8 8 13 13 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 3 8 11 14 15 1 8 13 20 7 10 12 19 22 23 22 23 2 8 2 8 4 10 4 10 2 5 2 5 16 17 18 16 17 18 16 17 18 4 19 4 19 0.0006 179.9973 179.9928 -59.5785 59.5733 179.9756 -0.0212 0.0264 -179.9912 0.0023 -179.9895 0.003 179.9942 123.2676 -123.6118 -56.3334 56.7872 -0.0151 -179.0829 179.5694 0.5017 -179.9892 0.0019 0.0073 179.9984 -149.1067 29.9855 30.9016 -150.0061 -60.779 60.7786 -179.9969 178.5276 -59.9148 59.3097 59.9087 -178.5338 -59.3092 -0.0183 179.9911 -179.9996 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4796 LenP2D= 15894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00505 0.00545 0.01296 0.01462 0.01787 0.02021 0.02223 0.02327 0.02373 0.02385 0.02458 0.02529 0.02703 0.03389 0.03827 0.05345 0.05443 0.05548 0.05786 0.10910 0.13505 0.14812 0.15904 0.16000 0.16010 0.16034 0.16102 0.16458 0.17590 0.20339 0.22058 0.22117 0.22454 0.24714 0.24928 0.24990 0.25097 0.25169 0.26764 0.28032 0.30576 0.32098 0.34216 0.34219 0.34245 0.34275 0.34370 0.35634 0.35654 0.37043 0.43447 0.44411 0.44554 0.45683 0.46172 0.47516 0.50415 0.51901 0.53656 0.55591 0.56094 0.83781 RFO step: Lambda=-7.49994090D-07. 1 2 3 0.00186736 0.00000298 0.00000000 0.00002540 0.00002536 0.00002536 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42053 3.61317 2.40508 2.59224 2.56795 2.58214 2.57082 2.68116 2.61143 1.93408 1.94728 1.94709 2.71923 2.84404 2.90072 2.07995 2.08015 2.08740 2.08735 2.08917 2.67281 2.06941 2.06621 1.74224 2.06457 2.07059 2.14100 2.05970 2.08061 1.92916 1.92193 1.92313 2.05625 2.13551 2.09142 2.10958 2.02858 2.14502 1.87596 1.87894 1.87885 1.96734 1.96709 1.89167 2.15056 2.14364 1.98897 1.94880 1.94830 1.91182 1.88794 1.88229 1.88230 2.12801 2.03461 2.12056 2.10219 2.04994 2.13106 0.00348 -3.13542 -3.14034 -1.01657 1.01944 3.14057 -0.00365 0.00047 -3.14021 -0.00165 3.13722 -0.00157 3.13993 1.22031 -0.90867 -1.98780 2.16641 -0.02887 3.10708 -3.10318 0.03277 -3.13997 0.00453 0.00437 -3.13431 3.12069 -0.01528 -0.02368 3.12353 -1.05777 1.05802 3.14157 -3.12539 -1.00959 1.07395 1.00959 3.12538 -1.07426 0.00226 -3.13924 -3.14029 0.00139 0.00002 -0.00007 0.00015 0.00011 -0.00003 0.00018 -0.00003 0.00000 0.00012 0.00009 0.00013 0.00011 0.00009 -0.00007 0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00013 0.00002 0.00001 -0.00008 -0.00004 -0.00003 0.00004 0.00014 -0.00018 0.00005 0.00003 -0.00010 -0.00001 -0.00002 0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00004 0.00002 0.00000 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00002 -0.00006 0.00002 -0.00006 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00005 0.00003 -0.00005 -0.00008 -0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00007 0.00020 0.00002 0.00000 0.00003 0.00000 0.00050 0.00004 -0.00001 0.00009 0.00003 0.00011 -0.00009 0.00000 0.00007 0.00000 -0.00002 0.00004 0.00003 0.00015 0.00001 0.00000 -0.00028 -0.00014 -0.00018 -0.00008 -0.00018 -0.00015 0.00011 -0.00016 -0.00228 -0.00001 -0.00004 0.00006 0.00011 0.00000 -0.00011 -0.00002 0.00016 0.00003 -0.00025 0.00014 -0.00005 -0.00004 0.00009 -0.00006 -0.00025 0.00019 -0.00003 0.00004 0.00008 -0.00003 0.00006 -0.00010 0.00004 0.00010 -0.00012 0.00003 0.00111 -0.00033 0.00178 0.00155 0.00160 -0.00090 0.00050 -0.00011 -0.00022 0.00020 0.00080 0.00020 -0.00015 -0.00129 0.00158 -0.00064 0.00223 0.00004 -0.00044 -0.00065 -0.00113 0.00091 0.00027 -0.00056 -0.00121 -0.00028 0.00019 0.00034 0.00081 -0.00007 -0.00006 0.00001 -0.00010 -0.00009 -0.00002 0.00004 0.00006 0.00012 -0.00025 0.00011 -0.00014 0.00022 0.00013 -0.00017 0.00011 0.00028 -0.00002 0.00038 -0.00002 -0.00049 0.00033 0.00026 0.00042 0.00040 0.00018 -0.00019 0.00020 0.00002 0.00005 0.00005 0.00001 0.00001 0.00014 0.00004 0.00004 0.00010 0.00000 0.00009 0.00025 0.00093 -0.00113 -0.00026 -0.00040 0.00062 0.00003 -0.00004 0.00002 -0.00014 0.00013 0.00001 0.00001 0.00006 0.00017 0.00005 -0.00013 -0.00014 -0.00018 0.00012 0.00006 0.00017 -0.00016 -0.00007 -0.00001 0.00004 0.00004 0.00007 0.00009 -0.00016 -0.00002 0.00015 -0.00013 0.00175 -0.00048 -0.00020 -0.00009 -0.00014 -0.00086 0.00132 -0.00015 -0.00084 0.00066 0.00072 0.00052 0.00080 -0.00160 -0.00195 -0.00077 -0.00112 0.00143 0.00036 0.00051 -0.00055 0.00066 0.00060 -0.00162 -0.00168 -0.00036 0.00071 -0.00030 0.00077 -0.00001 -0.00001 -0.00011 -0.00012 -0.00012 -0.00022 0.00014 0.00013 0.00003 -0.00081 -0.00110 -0.00009 -0.00038 0.00016 -0.00024 0.00031 0.00030 -0.00002 0.00041 -0.00002 0.00001 0.00037 0.00025 0.00051 0.00043 0.00029 -0.00029 0.00020 0.00010 0.00005 0.00003 0.00006 0.00004 0.00029 0.00005 0.00004 -0.00019 -0.00014 -0.00009 0.00032 0.00090 -0.00113 -0.00014 -0.00055 -0.00165 0.00001 -0.00008 0.00007 -0.00004 0.00013 -0.00009 0.00000 0.00021 0.00021 -0.00020 0.00001 -0.00019 -0.00022 0.00021 0.00000 -0.00008 0.00004 -0.00010 0.00003 0.00011 0.00001 0.00013 -0.00001 -0.00012 0.00008 0.00003 -0.00010 0.00287 -0.00081 0.00158 0.00146 0.00146 -0.00176 0.00182 -0.00026 -0.00105 0.00086 0.00152 0.00071 0.00065 -0.00290 -0.00037 -0.00141 0.00112 0.00145 -0.00009 -0.00013 -0.00167 0.00157 0.00086 -0.00218 -0.00289 -0.00063 0.00090 0.00004 0.00157 -0.00008 -0.00007 -0.00010 -0.00022 -0.00021 -0.00024 0.00018 0.00019 0.00016 -0.00106 -0.00099 -0.00023 -0.00016 3.42069 3.61292 2.40539 2.59254 2.56793 2.58256 2.57080 2.68118 2.61180 1.93434 1.94780 1.94751 2.71952 2.84376 2.90093 2.08005 2.08019 2.08743 2.08740 2.08922 2.67310 2.06946 2.06625 1.74205 2.06443 2.07050 2.14131 2.06060 2.07947 1.92902 1.92138 1.92149 2.05626 2.13543 2.09149 2.10955 2.02871 2.14492 1.87595 1.87916 1.87906 1.96714 1.96709 1.89148 2.15034 2.14385 1.98897 1.94873 1.94833 1.91172 1.88797 1.88240 1.88231 2.12814 2.03460 2.12045 2.10227 2.04996 2.13096 0.00635 -3.13623 -3.13875 -1.01511 1.02089 3.13880 -0.00183 0.00020 -3.14126 -0.00079 3.13874 -0.00086 3.14058 1.21741 -0.90903 -1.98921 2.16753 -0.02742 3.10699 -3.10331 0.03110 -3.13840 0.00540 0.00219 -3.13720 3.12006 -0.01438 -0.02364 3.12510 -1.05785 1.05796 3.14147 -3.12561 -1.00981 1.07371 1.00977 3.12557 -1.07410 0.00120 -3.14023 -3.14052 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000054 0.006597 0.001868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408792e-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 1 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 12 12 13 7 9 10 7 12 8 13 6 10 21 22 23 8 10 11 14 15 16 17 18 13 20 19 1.8101 1.912 1.2727 1.3718 1.3589 1.3664 1.3604 1.4188 1.3819 1.0235 1.0305 1.0304 1.439 1.505 1.535 1.1007 1.1008 1.1046 1.1046 1.1055 1.4144 1.0951 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 8 6 6 10 5 5 22 1 1 3 4 4 7 1 1 1 11 11 14 2 2 5 9 9 9 16 16 17 3 3 13 4 4 12 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 12 13 10 21 21 22 23 23 3 8 8 7 10 10 11 14 15 14 15 15 5 8 8 16 17 18 17 18 18 13 20 20 12 19 19 99.8227 118.2909 118.6362 122.6701 118.012 119.2099 110.5329 110.1186 110.1873 117.8143 122.356 119.8295 120.8702 116.2293 122.9003 107.4844 107.6556 107.6504 112.7202 112.7057 108.3846 123.2181 122.8217 113.9593 111.6583 111.6293 109.5392 108.1709 107.8471 107.8479 121.9262 116.5744 121.4994 120.4465 117.4527 122.1008 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 7 12 12 7 7 13 13 8 8 10 10 21 21 6 6 21 21 1 1 3 3 4 4 7 7 1 1 1 14 14 14 15 15 15 3 3 20 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 7 7 9 9 9 7 7 12 12 8 8 13 13 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 3 8 11 14 15 1 8 13 20 7 10 12 19 22 23 22 23 2 8 2 8 4 10 4 10 2 5 2 5 16 17 18 16 17 18 16 17 18 4 19 4 0.1993 -179.6463 -179.928 -58.2451 58.4094 179.9413 -0.2091 0.0267 -179.9208 -0.0943 179.7497 -0.0901 179.905 69.9189 -52.0627 -113.8923 124.126 -1.6541 178.0225 -177.7991 1.8775 -179.907 0.2597 0.2505 -179.5829 178.8026 -0.8755 -1.3568 178.9651 -60.6057 60.6203 179.9987 -179.0715 -57.8455 61.5329 57.8452 179.0712 -61.5504 0.1297 -179.8652 -179.9253 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-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 0 188.16609999999991 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861641 0.000000 2.661224 4.231765 0.000000 4.034587 3.450969 2.804598 0.000000 4.437457 2.320160 4.772005 2.721791 0.000000 5.293978 2.764394 6.049777 4.076804 1.381656 0.000000 1.781980 2.905786 1.347827 2.383243 3.667026 4.854150 0.000000 2.773568 2.344595 2.383407 1.347743 2.429105 3.707966 1.377636 0.000000 1.815212 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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 0.74107 1.22729 0.97849 1.00642 1.09223 0.84599 1.79062 1.79609 1.80900 0.21139 0.21088 0.20902 0.60994 0.67532 0.83694 0.28208 0.47496 0.85697 1.13251 0.85916 0.97669 0.85384 1.25457 1.10458 1.02376 0.40924 0.25646 0.33541 1.15972 0.83029 0.88697 0.74338 1.17327 0.93446 0.83415 0.26501 -0.17399 0.28601 1.15977 0.83025 0.89178 0.75185 1.17313 0.94557 0.80926 0.29421 -0.11857 0.27688 1.15911 0.83124 0.82609 0.69024 0.97461 0.96891 1.16727 0.18435 0.16594 0.44602 1.15948 0.83084 0.86394 0.79408 0.94502 1.05463 1.02923 0.19096 0.35015 0.22563 1.17430 0.81397 0.75541 0.62116 0.92929 0.89195 0.79343 0.13718 0.00904 0.25219 1.17425 0.81388 0.77159 0.32806 0.92925 0.90129 0.80955 0.01336 -0.07053 0.20969 1.17423 0.81422 0.72336 0.73397 0.80390 0.92011 0.96596 0.07662 0.10760 0.29921 1.17445 0.81392 0.79441 0.20588 0.85518 0.89068 0.78008 0.05632 0.08212 0.12759 1.17419 0.81435 0.72276 0.68083 0.89895 0.89353 0.93822 0.17972 0.15482 0.21672 1.17437 0.81417 0.77681 0.43929 0.94116 0.92156 0.75360 0.15308 0.10853 0.20809 1.17432 0.81421 0.77109 0.43897 0.92505 0.92556 0.78286 0.14245 0.12205 0.22287 0.51215 0.21815 0.51163 0.21276 0.51250 0.25465 0.51291 0.25846 0.51259 0.26223 0.51926 0.23022 0.51963 0.22773 0.49497 0.18783 0.50995 0.20813 0.51074 0.20913 1.2208 -4.1437 -2.7661 5.1295 -59.2840 -86.4668 -82.8439 -3.1890 -7.4111 -4.5042 16.9142 -10.2686 -6.6457 -3.1890 -7.4111 -4.5042 119.4137 -93.2484 1.5630 -1.7728 13.7543 -24.1328 24.1793 -8.1578 -8.8227 -9.8625 -2063.3818 -1267.8883 -132.8315 124.5758 -82.8500 26.2435 -14.5901 -6.2714 -1.2019 -676.6183 -433.6596 -249.8065 -32.9795 -22.9224 33.8463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16609999999991 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846407 0.000000 2.734080 4.346844 0.000000 4.118797 3.619483 2.822451 0.000000 4.615225 2.335913 4.851303 2.670413 0.000000 5.563058 2.848151 6.197292 4.079762 1.418811 0.000000 1.810067 2.979808 1.371755 2.440363 3.770317 5.027665 0.000000 2.852154 2.441573 2.432286 1.366412 2.421541 3.770019 1.438955 0.000000 1.912005 4.755320 2.856198 5.257488 6.361136 7.415848 2.848325 4.248977 0.000000 3.236057 1.272714 3.828405 2.439237 1.381910 2.457528 2.586171 1.505004 5.012985 0.000000 2.788467 5.473895 4.385863 6.652096 7.400952 8.286967 4.211890 5.524626 1.534997 6.020015 0.000000 4.000997 5.061038 1.358900 2.408593 4.936739 6.351029 2.344199 2.732063 4.187429 4.236473 5.722088 0.000000 4.567016 4.777247 2.424856 1.360421 4.029373 5.434667 2.757016 2.345116 5.232422 3.697783 6.736527 1.414389 0.000000 2.478665 5.174005 2.688042 5.224403 6.581576 7.703213 2.972910 4.367039 1.100665 5.286069 2.207434 3.907314 5.038782 0.000000 2.478659 5.173133 2.693285 5.224298 6.568817 7.697695 2.974394 4.365276 1.100766 5.279407 2.207334 3.912350 5.041716 1.785327 0.000000 2.979566 5.408713 4.872420 6.929639 7.434194 8.223537 4.533449 5.741544 2.197256 6.070174 1.104606 6.208295 7.129368 3.126563 2.565314 0.000000 2.979266 5.409321 4.869186 6.929405 7.445235 8.228487 4.532150 5.742583 2.196872 6.075717 1.104578 6.204787 7.126963 2.565025 3.126246 1.789202 0.000000 3.789168 6.544842 4.930303 7.428453 8.395957 9.336204 5.014580 6.395938 2.171077 7.021236 1.105543 6.197446 7.346812 2.556582 2.556536 1.786314 1.786300 0.000000 5.660403 5.703226 3.419160 2.101843 4.604513 5.947390 3.850391 3.324751 6.265173 4.541066 7.783268 2.199916 1.093390 6.015656 6.019504 8.189628 8.186469 8.346211 0.000000 4.825514 6.136604 2.092189 3.405601 6.001024 7.418556 3.320985 3.827099 4.628277 5.331554 6.139369 1.095084 2.195050 4.224182 4.231234 6.695649 6.690864 6.438109 2.567610 0.000000 5.150448 3.237563 4.831099 2.228128 1.023472 2.103452 3.977359 2.538975 6.748230 2.082691 7.925017 4.631549 3.508449 6.870256 6.863646 8.029360 8.034745 8.860981 3.883815 5.630945 0.000000 5.694663 2.960888 6.538315 4.590310 2.024962 1.030459 5.328961 4.168990 7.560965 2.809848 8.341482 6.776221 5.930565 7.984926 7.778264 8.141563 8.339443 9.403839 6.481207 7.847067 2.750586 0.000000 5.524173 2.760639 6.443516 4.567810 2.019980 1.030353 5.211688 4.083796 7.402198 2.692884 8.160444 6.722212 5.912157 7.648348 7.824806 8.136325 7.966187 9.228411 6.494998 7.799587 2.795243 1.690049 0.000000 1.0098288 0.4783030 0.3265238 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4771 LenP2D= 15737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -963.912203785937 -963.439082359115 0.473121426822 -963.859017760382 -0.419935401267 -964.127369479985 -0.268351719603 -964.146893892732 -0.019524412747 -964.165849038553 -0.018955145820 -964.166876576374 -0.001027537821 -964.167142094919 -0.000265518545 -964.167206082998 -0.000063988080 -964.167232448725 -0.000026365727 -964.167244364046 -0.000011915321 -964.167246263119 -0.000001899074 -964.167286757857 -0.000040494738 -964.167286899678 -0.000000141821 -964.167286746262 0.000000153416 -964.167287003510 -0.000000257247 -964.167287026132 -0.000000022622 -964.167287026369 -0.000000000237 -964.167287026492 -0.000000000123 -964.167287026532 -0.000000000040 -964.167287027 20 9.615804750056e+02 -4.038658099704e+03 1.227633690447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80288509e-01 -1.63025449e+00 -1.08825184e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019078651 0.028950564 0.004187035 -0.009416988 0.028505850 0.011909526 -0.009922158 -0.011042292 -0.000951553 0.009061635 -0.008300737 -0.004318584 -0.028787825 -0.019673656 0.001590104 0.022510668 0.009557774 -0.005367667 -0.041841847 0.015517170 0.001021493 0.035881220 -0.008162695 -0.005395795 -0.023195473 -0.015146437 -0.004057083 0.025145708 0.009911611 -0.004651379 0.000301478 0.008776331 0.000176433 -0.023400887 -0.007509379 -0.001000871 0.024203000 -0.018217839 0.002373008 0.000823267 -0.006128083 -0.001940554 0.001829894 -0.005855862 0.001946520 0.000420469 0.004732591 0.004449905 0.000794889 0.004984410 -0.004260103 -0.005580833 -0.003001417 -0.000331949 0.002153609 -0.007809984 0.000218591 -0.003615293 -0.007640853 -0.000412059 -0.007861362 -0.013758247 0.001112067 0.010945394 0.005907962 0.015216477 0.000472783 0.015403219 -0.011513562 0.041841847 0.013390374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.202516188343 -964.202565009775 -0.000048821432 -964.202562151590 0.000002858185 -964.202565962456 -0.000003810866 -964.202566037142 -0.000000074686 -964.202566085312 -0.000000048171 -964.202566094241 -0.000000008929 -964.202566094519 -0.000000000278 -964.202566094545 -0.000000000027 -964.202566094559 -0.000000000013 -964.202566095 10 9.605611629197e+02 -4.004639887162e+03 1.211138192764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -88.099353 -18.744786 -14.049025 -14.039506 -14.031672 -14.021450 -10.009296 -9.991521 -9.976242 -9.967272 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 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 N 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 0.74112 1.22721 0.97953 1.00589 1.09916 0.86495 1.78991 1.79466 1.80865 0.21185 0.21127 0.20943 0.59517 0.65360 0.82739 0.32658 0.47031 0.87395 1.13254 0.85916 0.97472 0.86347 1.27377 1.06335 1.03170 0.42658 0.23712 0.39050 1.15974 0.83031 0.88541 0.75791 1.17226 0.92328 0.82961 0.28218 -0.17096 0.29234 1.15975 0.83031 0.88666 0.75919 1.17210 0.93859 0.81282 0.30289 -0.11306 0.28676 1.15916 0.83119 0.82670 0.70809 0.92570 0.96929 1.19496 0.12483 0.15243 0.47770 1.15942 0.83104 0.85091 0.77340 1.09299 0.95712 0.97977 0.44450 0.21859 0.19800 1.17443 0.81404 0.75378 0.65385 0.90388 0.87578 0.77217 0.12111 0.00658 0.25727 1.17437 0.81397 0.76475 0.41197 0.90189 0.87624 0.79773 -0.00095 -0.08029 0.21296 1.17436 0.81421 0.72418 0.74776 0.76198 0.90612 0.95968 0.10522 0.10138 0.28753 1.17450 0.81397 0.78952 0.23531 0.86675 0.88359 0.75176 0.06979 0.08717 0.17474 1.17422 0.81438 0.72173 0.69412 0.89650 0.88321 0.93265 0.18581 0.15338 0.21273 1.17444 0.81421 0.77704 0.46344 0.93011 0.90939 0.74269 0.14805 0.09693 0.21324 1.17438 0.81426 0.77097 0.46425 0.90906 0.91693 0.77421 0.12988 0.12167 0.22585 0.50915 0.21848 0.50918 0.21886 0.50863 0.26106 0.50862 0.26098 0.50813 0.26803 0.51342 0.23822 0.51367 0.24011 0.47973 0.16157 0.49741 0.19892 0.49633 0.19717 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 S O N N N N C C C C C C C H H H H H H H H H H 0.309346 -0.252920 0.037900 -0.036030 -0.370058 -0.505721 -0.332895 0.127358 -0.582429 0.152897 -0.668740 -0.269558 -0.301480 0.272370 0.271959 0.230306 0.230393 0.223839 0.248361 0.246226 0.358702 0.303671 0.306503 0.00000 -4.63168077e-01 -1.04699743e+00 1.14705939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1773 -2.6612 0.2916 2.9245 -77.9683 -77.3549 -83.3626 0.7389 1.0275 0.4712 1.5937 2.2071 -3.8007 0.7389 1.0275 0.4712 -15.7537 -70.9414 32.9761 22.3351 19.9319 17.8588 18.0529 -3.4213 11.2051 0.3739 -2920.9900 -1234.6541 -115.3001 87.9344 78.1818 125.8488 14.8070 32.5005 10.0889 -608.1552 -473.1938 -250.4131 7.7749 8.5815 44.1945 0 -964.2025661 8.472E-9 1.015E-4 1.1848404,1.6408955,-2.8257359,0.5493852,0.7639312,0.3503248 C01 [X(C7H10N4O1S1)] -0.4631681 -1.0469974 0.1147059 @ -0.000064578 0.000035031 -0.000068957 -0.000030443 0.000149476 -0.000055147 -0.000105477 -0.000121038 -0.000088936 0.000064196 -0.000203232 -0.000006163 0.000298596 0.000164339 -0.000084600 0.000018414 -0.000276055 0.000002005 -0.000009892 0.000044912 0.000255365 0.000100040 0.000215290 -0.000067471 0.000151103 0.000001851 0.000061071 -0.000179589 -0.000255591 0.000121004 -0.000031931 0.000050112 -0.000014292 -0.000112574 0.000065288 -0.000054590 0.000117752 0.000036509 -0.000016488 -0.000031652 -0.000019181 -0.000013383 -0.000016887 -0.000017828 0.000003396 0.000019622 -0.000003569 0.000006020 0.000000574 0.000019447 -0.000013101 -0.000002542 -0.000012103 -0.000001417 -0.000004799 -0.000013742 0.000024541 -0.000007657 -0.000014010 0.000021214 -0.000135442 -0.000134116 -0.000008550 -0.000020681 0.000164950 0.000047650 -0.000016153 0.000123262 -0.000049172 188.16609999999991 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000156445 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16609999999991 0 1 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000156445-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 000156445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000378 0.000110 0.165463 0.036008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.7379423681 158 364 158 52 52 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 23 23 23 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 0 188.16609999999991 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846407 0.000000 2.734080 4.346844 0.000000 4.118797 3.619483 2.822451 0.000000 4.615224 2.335912 4.851303 2.670413 0.000000 5.563058 2.848150 6.197293 4.079762 1.418811 0.000000 1.810067 2.979808 1.371755 2.440363 3.770317 5.027665 0.000000 2.852154 2.441572 2.432286 1.366413 2.421541 3.770019 1.438954 0.000000 1.912005 4.755320 2.856198 5.257489 6.361135 7.415848 2.848325 4.248977 0.000000 3.236057 1.272714 3.828406 2.439238 1.381910 2.457528 2.586171 1.505004 5.012986 0.000000 2.788468 5.473895 4.385864 6.652097 7.400952 8.286967 4.211891 5.524626 1.534997 6.020016 0.000000 4.000998 5.061038 1.358900 2.408594 4.936739 6.351029 2.344199 2.732063 4.187430 4.236474 5.722089 0.000000 4.567016 4.777248 2.424856 1.360422 4.029373 5.434668 2.757016 2.345116 5.232422 3.697784 6.736527 1.414389 0.000000 2.478666 5.174005 2.688043 5.224404 6.581576 7.703214 2.972911 4.367039 1.100665 5.286070 2.207434 3.907314 5.038782 0.000000 2.478660 5.173133 2.693284 5.224298 6.568816 7.697694 2.974394 4.365275 1.100766 5.279407 2.207334 3.912350 5.041716 1.785328 0.000000 2.979566 5.408713 4.872420 6.929640 7.434193 8.223536 4.533449 5.741544 2.197256 6.070174 1.104606 6.208295 7.129367 3.126563 2.565314 0.000000 2.979267 5.409322 4.869185 6.929406 7.445235 8.228487 4.532150 5.742582 2.196871 6.075717 1.104577 6.204787 7.126962 2.565024 3.126246 1.789201 0.000000 3.789168 6.544842 4.930303 7.428453 8.395956 9.336203 5.014580 6.395937 2.171076 7.021236 1.105543 6.197446 7.346811 2.556582 2.556536 1.786313 1.786300 0.000000 5.660402 5.703226 3.419160 2.101843 4.604514 5.947390 3.850391 3.324751 6.265172 4.541067 7.783268 2.199915 1.093390 6.015656 6.019503 8.189627 8.186469 8.346210 0.000000 4.825514 6.136604 2.092189 3.405601 6.001024 7.418557 3.320985 3.827099 4.628278 5.331555 6.139370 1.095083 2.195050 4.224183 4.231234 6.695649 6.690864 6.438109 2.567609 0.000000 5.150448 3.237563 4.831099 2.228128 1.023473 2.103453 3.977358 2.538975 6.748230 2.082691 7.925017 4.631549 3.508449 6.870256 6.863645 8.029360 8.034746 8.860980 3.883815 5.630944 0.000000 5.694662 2.960887 6.538315 4.590310 2.024961 1.030459 5.328960 4.168989 7.560964 2.809847 8.341482 6.776221 5.930565 7.984926 7.778264 8.141563 8.339442 9.403838 6.481207 7.847066 2.750587 0.000000 5.524173 2.760639 6.443517 4.567810 2.019980 1.030353 5.211688 4.083796 7.402199 2.692884 8.160444 6.722212 5.912158 7.648348 7.824807 8.136325 7.966187 9.228411 6.494999 7.799587 2.795244 1.690048 0.000000 C7H10N4OS 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 0 188.16609999999991 AuxInfo=1/0/N:11,9,13,12,8,10,7,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:23SO1N2N2NNC3C3CC3CC3C3HHHHHHHHHH/rB:;;;;s5;s1s3;s4s7;s1;s2s5s8;s9;s3;s4s12;s9;s9;s11;s11;s11;s13;s12;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0098286 0.4783030 0.3265238 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= 5253 NPrTT= 26408 LenC2= 4771 LenP2D= 15737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -963.966678467453 -963.777276323337 0.189402144117 -964.079748993185 -0.302472669848 -964.135272489593 -0.055523496408 -964.193074401834 -0.057801912241 -964.201703149531 -0.008628747697 -964.202536630438 -0.000833480907 -964.202671948448 -0.000135318010 -964.202691140537 -0.000019192090 -964.202692432410 -0.000001291872 -964.202536869884 0.000155562526 -964.202536591179 0.000000278705 -964.202536967264 -0.000000376085 -964.202537057984 -0.000000090721 -964.202537104279 -0.000000046295 -964.202537107685 -0.000000003406 -964.202537107843 -0.000000000158 -964.202537107869 -0.000000000025 -964.202537107861 0.000000000007 -964.202537108 19 9.605612014048e+02 -4.004639862899e+03 1.211138182019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 4.14D+02 9.83D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 1.80D+02 2.80D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 1.06D+00 1.14D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 6.35D-04 2.77D-03. 53 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 1.19D-07 3.83D-05. 13 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.29D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 1.58D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.856 -8.581 155.793 -0.581 0.131 61.660 329.695 -35.045 346.166 -1.393 1.154 95.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.500S 2017-08-31T12:28:58.000+02:00 -88.09935 -18.74479 -14.04902 -14.03951 -14.03168 -14.02145 -10.00930 -9.99152 -9.97625 -9.96728 -9.96081 -9.92347 -9.89537 -7.69986 -5.72294 -5.71718 -5.71026 -0.96305 -0.92445 -0.89457 -0.85695 -0.76098 -0.74087 -0.71166 -0.65866 -0.62921 -0.59377 -0.55506 -0.53951 -0.50314 -0.49310 -0.46395 -0.45921 -0.44647 -0.41945 -0.41420 -0.40342 -0.39399 -0.35674 -0.35509 -0.34591 -0.33293 -0.32418 -0.30951 -0.28633 -0.27778 -0.26797 -0.23351 -0.22658 -0.21668 -0.20587 -0.20214 -0.11164 -0.08214 -0.01000 0.00404 0.02885 0.05403 0.07172 0.08894 0.10684 0.11270 0.11537 0.11822 0.13039 0.14180 0.14524 0.16615 0.17151 0.18409 0.18629 0.19380 0.20203 0.21938 0.24377 0.24444 0.26527 0.26916 0.28057 0.28202 0.28609 0.29475 0.30798 0.31375 0.32346 0.33331 0.34214 0.35139 0.37132 0.37229 0.39297 0.39969 0.42182 0.42505 0.44526 0.45265 0.45801 0.46961 0.48317 0.48600 0.52024 0.53006 0.54343 0.55713 0.57680 0.60762 0.62073 0.62387 0.64816 0.67753 0.68389 0.72317 0.72829 0.75812 0.77926 0.79155 0.81058 0.86371 0.87490 0.88855 0.90572 0.92289 0.93021 0.94693 0.98665 0.99067 1.06846 1.07347 1.07637 1.09432 1.10135 1.10834 1.13470 1.18385 1.27016 1.27370 1.30524 1.40144 1.42354 1.55152 1.68218 5.12363 5.17372 5.29886 7.47125 22.29907 22.37033 22.53043 22.56014 22.59427 22.62871 22.66006 31.39778 31.45269 31.49352 31.54399 41.54875 191.73115 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 S O N N N N C C C C C C C H H H H H H H H H H 0.309456 -0.252915 0.037855 -0.035956 -0.370047 -0.505720 -0.333032 0.127420 -0.582380 0.152843 -0.668710 -0.269531 -0.301523 0.272340 0.271935 0.230296 0.230386 0.223832 0.248365 0.246222 0.358687 0.303673 0.306503 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 N N N N C C C C C C C 0.309456 -0.252915 0.037855 -0.035956 -0.011359 0.104456 -0.333032 0.127420 -0.038105 0.152843 0.015804 -0.023309 -0.053158 0.00000 3.76801301e-01 1.08425109e+00 7.95165061e-02 1.80855686e+02 -8.58103331e+00 1.55792987e+02 -5.80516126e-01 1.30609071e-01 6.16597132e+01 -19.8765 -8.9708 -6.1624 0.0001 0.0015 0.0023 26.0473 37.9555 54.9986 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 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