Gaussian 09 GINC-KIMIK2024 CBGUSER 000227767 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.17349999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32066.inp" -scrdir="/scratch/" chk=000227767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 1 2 2 3 4 4 6 6 6 7 8 8 9 9 10 11 11 12 12 13 5 7 14 20 14 5 10 7 8 9 10 11 15 12 16 14 13 17 13 18 19 1.7762 1.7367 1.3703 0.9997 1.2106 1.2396 1.4281 1.4564 1.4046 1.4046 1.3807 1.3969 1.0897 1.3969 1.0897 1.4714 1.3989 1.0898 1.3989 1.0898 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 5 1 7 7 8 1 1 6 6 6 11 6 6 12 4 4 7 8 8 13 9 9 13 11 11 12 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 20 10 4 8 9 9 6 10 10 11 15 15 12 16 16 7 14 14 13 17 17 13 18 18 12 19 19 3 10 10 90.9724 111.6794 115.7111 111.7454 119.8296 119.8286 120.3417 120.1578 108.7978 131.0444 119.5638 120.2627 120.1706 119.5638 120.2617 120.1716 112.7733 120.9656 126.2612 120.2154 119.7738 120.0097 120.2154 119.774 120.0095 120.0984 119.9505 119.9502 120.0603 111.9294 128.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 20 20 10 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 6 6 16 16 4 4 7 7 8 8 17 17 9 9 18 18 1 1 1 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 7 7 14 14 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 4 6 10 3 10 1 7 14 1 10 1 10 11 15 11 15 12 16 12 16 4 14 4 14 13 17 13 17 13 18 13 18 2 3 2 3 12 19 12 19 11 19 11 19 -0.0052 179.9999 -0.0034 -0.003 179.9977 0.0123 -0.0154 179.9948 -89.9608 90.0434 90.1048 -89.8911 179.6431 -0.9711 -0.4227 178.9631 -179.642 0.9707 0.4238 -178.9634 0.0104 179.9995 -179.9934 -0.0043 0.1326 179.7534 -179.2538 0.367 -0.1348 -179.7544 179.253 -0.3666 -0.0315 179.9692 179.9802 -0.0191 0.1546 179.8049 -179.4654 0.185 -0.1534 -179.8038 179.4653 -0.185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4631 LenP2D= 15893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00565 0.01713 0.01908 0.01955 0.02025 0.02068 0.02082 0.02099 0.02105 0.02112 0.02119 0.02138 0.02162 0.02563 0.02881 0.04591 0.05487 0.15496 0.15883 0.15993 0.16001 0.16007 0.16059 0.17607 0.21744 0.22007 0.22424 0.23902 0.24644 0.25110 0.27337 0.30522 0.31436 0.34641 0.34805 0.34838 0.34843 0.34863 0.35324 0.37099 0.40184 0.41336 0.42070 0.42613 0.44207 0.45531 0.45907 0.47353 0.48788 0.50199 0.52913 0.63766 0.96961 RFO step: Lambda=-1.35701817D-07. 1 2 0.00081792 0.00000056 0.00000067 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.92196 3.35173 2.64594 1.88178 2.37205 2.37338 2.64796 2.79436 2.69493 2.68852 2.69398 2.66113 2.07081 2.66420 2.06288 2.79659 2.67409 2.06933 2.67170 2.06914 2.07012 1.51016 1.88557 2.13611 1.83265 2.08516 2.12246 2.07436 2.06516 1.97041 2.24755 2.10550 2.08416 2.09332 2.09843 2.09465 2.09008 1.97544 2.06306 2.24117 2.09561 2.08965 2.09793 2.10333 2.08339 2.09645 2.08893 2.09690 2.09735 2.12463 1.94125 2.21724 0.00138 -3.13252 -0.00187 0.00904 3.13929 -0.00055 -0.00089 -3.06001 -0.71573 2.43880 2.37251 -0.75614 3.10498 -0.05868 0.01526 3.13479 -3.08710 0.04628 0.00146 3.13485 0.00207 3.05089 3.13130 -0.10306 -0.01896 3.12529 -3.13837 0.00587 -0.01452 3.13224 3.13526 -0.00117 0.06574 -3.08794 -2.97906 0.15044 0.00580 -3.13426 -3.13846 0.00467 0.01093 -3.13220 -3.13587 0.00419 0.00000 -0.00009 -0.00005 0.00001 -0.00012 0.00002 -0.00003 0.00002 -0.00009 0.00004 -0.00006 0.00005 -0.00001 -0.00005 -0.00001 0.00005 -0.00007 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00007 -0.00008 0.00001 0.00004 0.00003 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00029 -0.00008 -0.00002 -0.00015 0.00012 0.00010 0.00025 -0.00029 0.00012 -0.00018 0.00012 -0.00004 -0.00007 -0.00007 0.00016 -0.00017 -0.00001 0.00007 -0.00002 0.00000 0.00001 0.00009 -0.00020 0.00006 0.00027 -0.00042 0.00016 0.00010 0.00009 -0.00020 -0.00013 0.00025 -0.00012 -0.00007 -0.00008 0.00016 0.00004 -0.00016 0.00010 0.00005 -0.00007 0.00003 -0.00007 0.00019 -0.00012 0.00006 0.00001 -0.00007 0.00007 -0.00008 0.00001 0.00011 0.00000 -0.00019 0.00020 0.00008 0.00000 -0.00016 0.00006 -0.00060 -0.00037 -0.00043 -0.00020 0.00012 0.00024 -0.00002 0.00009 -0.00020 -0.00006 -0.00003 0.00011 0.00025 -0.00001 0.00003 -0.00023 0.00005 -0.00002 -0.00007 -0.00014 0.00006 -0.00007 -0.00009 -0.00022 0.00131 0.00118 0.00157 0.00144 -0.00003 -0.00008 0.00004 -0.00001 -0.00003 0.00003 0.00011 0.00016 0.00030 -0.00014 -0.00004 0.00003 -0.00003 -0.00012 -0.00012 -0.00010 -0.00001 0.00005 0.00002 0.00004 0.00000 -0.00006 0.00001 0.00006 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00012 0.00014 -0.00010 0.00005 0.00002 -0.00006 0.00001 0.00009 -0.00009 0.00008 0.00000 -0.00008 0.00000 -0.00004 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00005 0.00005 0.00001 -0.00006 -0.00001 0.00007 -0.00006 -0.00011 0.00009 0.00002 -0.00011 -0.00010 0.00026 -0.00003 0.00021 -0.00009 0.00030 0.00047 0.00058 0.00015 0.00081 0.00039 -0.00005 -0.00016 -0.00028 -0.00038 -0.00002 0.00000 0.00021 0.00023 -0.00037 -0.00056 0.00003 -0.00015 0.00020 0.00013 0.00030 0.00023 -0.00006 0.00011 -0.00009 0.00009 0.00034 0.00060 0.00054 0.00080 -0.00005 -0.00010 0.00002 -0.00003 -0.00002 0.00003 -0.00019 -0.00015 0.00018 -0.00042 -0.00012 0.00002 -0.00019 0.00000 -0.00002 0.00015 -0.00031 0.00017 -0.00016 0.00016 -0.00003 -0.00013 -0.00006 0.00022 -0.00021 -0.00002 0.00011 -0.00002 0.00000 -0.00006 0.00021 -0.00007 -0.00004 0.00032 -0.00040 0.00010 0.00011 0.00018 -0.00029 -0.00004 0.00024 -0.00020 -0.00008 -0.00012 0.00020 -0.00002 -0.00015 0.00014 -0.00001 -0.00007 0.00008 -0.00002 0.00020 -0.00018 0.00004 0.00008 -0.00012 -0.00004 0.00001 0.00004 0.00000 -0.00010 0.00007 0.00017 0.00029 -0.00008 0.00014 0.00052 -0.00002 -0.00022 0.00038 0.00018 0.00007 0.00008 -0.00030 -0.00029 -0.00023 -0.00006 0.00018 0.00035 -0.00013 -0.00057 0.00006 -0.00038 0.00025 0.00011 0.00024 0.00010 -0.00001 0.00004 -0.00017 -0.00013 0.00166 0.00178 0.00211 0.00224 -0.00008 -0.00018 0.00007 -0.00004 -0.00004 0.00006 -0.00009 0.00001 3.92214 3.35131 2.64582 1.88179 2.37186 2.37337 2.64794 2.79451 2.69462 2.68869 2.69382 2.66130 2.07078 2.66407 2.06282 2.79681 2.67389 2.06932 2.67181 2.06912 2.07011 1.51010 1.88578 2.13604 1.83261 2.08547 2.12206 2.07446 2.06527 1.97060 2.24726 2.10546 2.08440 2.09312 2.09836 2.09453 2.09028 1.97542 2.06291 2.24130 2.09560 2.08958 2.09800 2.10331 2.08359 2.09627 2.08897 2.09698 2.09723 2.12458 1.94126 2.21728 0.00139 -3.13261 -0.00180 0.00921 3.13958 -0.00063 -0.00074 -3.05949 -0.71575 2.43858 2.37289 -0.75596 3.10505 -0.05860 0.01496 3.13450 -3.08733 0.04623 0.00164 3.13519 0.00195 3.05032 3.13137 -0.10345 -0.01871 3.12540 -3.13814 0.00597 -0.01453 3.13227 3.13508 -0.00130 0.06740 -3.08616 -2.97695 0.15268 0.00572 -3.13444 -3.13840 0.00463 0.01089 -3.13214 -3.13596 0.00420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000029 0.003541 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 6 6 6 7 8 8 9 9 10 11 11 12 12 13 5 7 14 20 14 5 10 7 8 9 10 11 15 12 16 14 13 17 13 18 19 2.0754 1.7737 1.4002 0.9958 1.2552 1.2559 1.4012 1.4787 1.4261 1.4227 1.4256 1.4082 1.0958 1.4098 1.0916 1.4799 1.4151 1.095 1.4138 1.0949 1.0955 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 14 5 1 7 7 8 1 1 6 6 6 11 6 6 12 4 4 7 8 8 13 9 9 13 11 11 12 2 2 3 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 20 10 4 8 9 9 6 10 10 11 15 15 12 16 16 7 14 14 13 17 17 13 18 18 12 19 19 3 10 10 86.526 108.0353 122.3899 105.003 119.4706 121.6081 118.8523 118.3251 112.8964 128.775 120.6364 119.4134 119.9381 120.2313 120.0144 119.7526 113.1846 118.2044 128.4094 120.0694 119.728 120.2024 120.512 119.3696 120.1178 119.6869 120.1436 120.1694 121.7322 111.2257 127.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 5 5 20 20 10 5 5 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 6 6 16 16 4 4 7 7 8 8 17 17 9 9 18 1 1 1 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 7 7 14 14 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 4 6 10 3 10 1 7 14 1 10 1 10 11 15 11 15 12 16 12 16 4 14 4 14 13 17 13 17 13 18 13 18 2 3 2 3 12 19 12 19 11 19 11 0.0792 -179.4799 -0.1072 0.518 179.8678 -0.0313 -0.0507 -175.3258 -41.0083 139.733 135.9349 -43.3238 177.9022 -3.3619 0.8744 179.6103 -176.8779 2.6519 0.0837 179.6134 0.1187 174.8032 179.4104 -5.9051 -1.0864 179.0657 -179.8156 0.3364 -0.8321 179.4639 179.6369 -0.0671 3.7669 -176.9259 -170.6878 8.6194 0.3322 -179.5797 -179.8206 0.2675 0.6262 -179.4619 -179.6721 -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 0 200.17349999999993 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.830324 0.000000 4.704121 2.237214 0.000000 2.514517 2.718327 3.668431 0.000000 1.776207 3.955517 4.667552 1.239555 0.000000 2.771070 4.541979 3.140134 3.766212 3.931345 0.000000 1.736707 3.677589 3.037726 2.339271 2.505147 1.456438 0.000000 3.592145 5.199543 3.627490 4.621132 4.780007 1.404586 2.475727 0.000000 3.593412 5.197327 3.625144 4.620779 4.780399 1.404588 2.475715 2.436993 0.000000 2.543207 2.355582 2.413368 1.428051 2.260913 2.582352 1.380722 3.456207 3.455217 0.000000 4.824406 6.310386 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74117 1.22715 0.97975 1.00556 1.11865 0.85401 1.79240 1.79772 1.80427 0.21103 0.21001 0.20952 0.63326 0.70258 0.77866 0.32276 0.40890 0.77987 1.13232 0.85940 0.95256 0.88252 1.13927 1.06017 1.26228 0.33753 0.26665 0.50790 1.13246 0.85920 0.97407 0.84081 1.17886 1.20678 1.02153 0.30281 0.32277 0.36270 1.15994 0.82997 0.91578 0.75276 1.11080 0.91924 0.84614 0.25035 -0.05783 0.24724 1.16038 0.82952 0.93961 0.92193 0.91735 0.99192 0.85608 0.21415 0.14462 0.29702 1.17428 0.81389 0.75383 0.40034 0.87457 0.81885 0.93994 -0.16506 0.16011 -0.20730 1.17436 0.81371 0.74683 0.73511 0.97010 0.87477 0.76725 0.00202 0.03706 0.34748 1.17437 0.81399 0.75441 0.54354 0.92122 0.77227 0.92982 0.07475 0.22199 0.16074 1.17437 0.81399 0.75442 0.54353 0.92126 0.77222 0.92981 0.07493 0.22185 0.16073 1.17434 0.81391 0.76651 0.35969 0.83023 0.90363 0.87380 0.03680 -0.06422 0.20675 1.17439 0.81414 0.75787 0.50409 0.91621 0.76208 0.94226 0.01998 0.22315 0.09324 1.17439 0.81414 0.75787 0.50408 0.91619 0.76208 0.94227 0.01980 0.22326 0.09331 1.17440 0.81414 0.75709 0.52294 0.93887 0.76107 0.91734 0.15252 0.23200 -0.03366 1.17450 0.81385 0.80546 0.17455 0.81915 0.92132 0.75748 0.07231 0.15164 0.16186 0.51687 0.23464 0.51687 0.23467 0.51776 0.24489 0.51776 0.24489 0.51796 0.24421 0.46808 0.14317 -3.4044 -0.6994 -0.0012 3.4755 -89.9563 -87.3761 -79.0711 -8.3684 -0.0044 0.0123 -4.4885 -1.9083 6.3968 -8.3684 -0.0044 0.0123 -106.4746 -71.7702 -0.0089 25.3304 -59.8157 0.0000 -15.6166 -16.3601 -0.0074 -0.0320 -2523.9326 -1021.8568 -302.1611 -100.3974 -0.1924 -176.7233 -0.1999 -0.1156 -0.1224 -573.5512 -431.9631 -245.9446 0.0076 -0.0423 -9.5740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.968910 0.000000 4.846863 2.320527 0.000000 2.689653 2.651313 3.660550 0.000000 2.075410 3.898630 4.758794 1.255937 0.000000 2.796660 4.623574 3.206257 3.793031 4.110825 0.000000 1.773661 3.752362 3.127836 2.359804 2.647090 1.478713 0.000000 3.191440 5.808283 4.388591 4.801667 4.880336 1.426093 2.509040 0.000000 4.003026 4.776253 2.897430 4.543451 5.079002 1.422702 2.532957 2.452739 0.000000 2.673147 2.377170 2.450215 1.401240 2.329441 2.619025 1.425594 3.785048 3.234295 0.000000 4.537179 6.865656 5.114533 6.134574 6.268458 2.462428 3.806155 1.408211 2.830501 5.014362 0.000000 5.132937 6.027058 3.922912 5.935461 6.421630 2.455911 3.819295 2.820879 1.409835 4.615209 2.446003 0.000000 5.358912 6.964946 4.926499 6.617804 6.933973 2.844046 4.321766 2.445890 2.451627 5.356315 1.415069 1.413804 0.000000 4.123113 1.400172 1.255233 2.472585 3.643444 3.273254 2.616073 4.501441 3.390341 1.479891 5.506338 4.650719 5.573443 0.000000 2.864572 6.081310 5.002282 4.754277 4.619198 2.183927 2.713031 1.095827 3.445228 3.986559 2.173514 3.916695 3.438722 4.898394 0.000000 4.314482 4.214645 2.416859 4.294930 4.996055 2.183910 2.762138 3.445888 1.091627 3.021649 3.922102 2.169510 3.437440 2.924441 4.352571 0.000000 5.161076 7.796386 6.106273 6.961600 6.984319 3.451753 4.678434 2.170608 3.925519 5.923505 1.095045 3.440539 2.181875 6.469547 2.498121 5.017121 0.000000 6.071697 6.450475 4.263759 6.648712 7.227533 3.443786 4.697819 3.915791 2.168110 5.317109 3.440069 1.094940 2.179743 5.141909 5.011611 2.488574 4.348606 0.000000 6.410336 7.953471 5.827200 7.709390 8.025559 3.939502 5.417152 3.438676 3.443236 6.434921 2.181588 2.180725 1.095459 6.572810 4.343713 4.340015 2.516047 2.513758 0.000000 5.879433 0.995794 2.371753 3.644309 4.893468 5.197186 4.529475 6.377672 5.146399 3.232437 7.308309 6.274609 7.268965 1.953313 6.739788 4.519123 8.249671 6.569107 8.190007 0.000000 0.9383114 0.4869333 0.3382078 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4622 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.36565632237 -1002.73817242877 0.627483893599 -1003.27664428364 -0.538471854874 -1003.51186470965 -0.235220426007 -1003.60871936369 -0.096854654036 -1003.65747921770 -0.048759854010 -1003.66741066984 -0.009931452141 -1003.66860990503 -0.001199235193 -1003.66874771362 -0.000137808584 -1003.66876101145 -0.000013297838 -1003.66876277875 -0.000001767297 -1003.66870861977 0.000054158979 -1003.66870888056 -0.000000260791 -1003.66870879155 0.000000089017 -1003.66870891231 -0.000000120767 -1003.66870892483 -0.000000012513 -1003.66870892522 -0.000000000399 -1003.66870892526 -0.000000000038 -1003.66870892527 -0.000000000008 -1003.66870893 19 1.000779183111e+03 -4.208251786893e+03 1.279576753258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33940332e+00 -2.75178759e-01 -4.81490307e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.040621803 0.042120630 -0.000006097 0.031389697 -0.003170693 -0.000007440 -0.062676322 -0.032839891 0.000011292 0.004776557 -0.073421042 -0.000031553 0.040016052 0.057708552 0.000027066 0.000868573 -0.004570024 -0.000005353 -0.002995962 -0.004230912 0.000000254 0.001997474 0.000717487 0.006264266 0.002007440 0.000691948 -0.006262279 0.016040622 -0.005314460 0.000016416 -0.004854505 -0.001273312 0.009020769 -0.004846935 -0.001293178 -0.009020762 -0.011068762 -0.002546864 -0.000003710 0.037098392 0.021616600 -0.000003736 0.002352834 0.000751503 0.002792586 0.002353696 0.000743919 -0.002791712 -0.001739819 -0.000367237 0.003281147 -0.001737072 -0.000374042 -0.003281889 -0.003837248 -0.000825928 -0.000000608 -0.004522911 0.005876944 0.000001343 0.073421042 0.019366940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.69309117395 -1003.69352278366 -0.000431609701 -1003.69352270739 0.000000076262 -1003.69352328739 -0.000000579998 -1003.69352603510 -0.000002747712 -1003.69347204520 0.000053989898 -1003.69347214895 -0.000000103746 -1003.69347194503 0.000000203921 -1003.69347223078 -0.000000285754 -1003.69347225078 -0.000000019999 -1003.69347225132 -0.000000000538 -1003.69347225153 -0.000000000206 -1003.69347225156 -0.000000000037 -1003.69347225156 0.000000000003 -1003.69347225 14 9.997935702450e+02 -4.174797764024e+03 1.263600279964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.133355 -18.820758 -18.779074 -14.100909 -14.090502 -10.059688 -9.997350 -9.989580 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74117 1.22715 0.98014 1.00584 1.10432 0.91399 1.79523 1.79487 1.80216 0.21131 0.21144 0.21058 0.65310 0.65238 0.74053 0.52525 0.44701 0.76383 1.13239 0.85933 0.95728 0.89547 1.11037 1.07612 1.25162 0.33753 0.28895 0.49160 1.13254 0.85914 0.97609 0.86427 1.14753 1.18960 1.03656 0.30892 0.35254 0.37376 1.15982 0.83016 0.90575 0.72085 1.08350 0.94102 0.87462 0.25299 -0.03300 0.22845 1.16079 0.82922 0.97308 0.95589 0.81180 0.93167 0.85959 0.24655 0.12688 0.25696 1.17434 0.81392 0.75279 0.43584 0.86761 0.83514 0.90347 -0.17607 0.11627 -0.17885 1.17450 0.81374 0.74560 0.79378 0.94289 0.84953 0.75380 0.05187 0.03253 0.29448 1.17441 0.81400 0.75492 0.55883 0.91720 0.78816 0.89783 0.04986 0.22813 0.16619 1.17442 0.81396 0.76014 0.55091 0.93214 0.76742 0.89764 0.08881 0.17593 0.15585 1.17433 0.81400 0.76054 0.37293 0.80413 0.88990 0.90555 0.02589 -0.07194 0.18920 1.17441 0.81415 0.75556 0.52802 0.91850 0.78968 0.89986 0.05097 0.19054 0.10838 1.17441 0.81414 0.75664 0.52432 0.91184 0.79206 0.90398 -0.00029 0.22999 0.12778 1.17444 0.81414 0.75904 0.53557 0.94012 0.77521 0.87840 0.14480 0.18648 0.01773 1.17459 0.81389 0.80282 0.22557 0.80168 0.89261 0.75963 0.06038 0.14702 0.17199 0.51337 0.23651 0.51314 0.22535 0.51492 0.24966 0.51488 0.24782 0.51501 0.24825 0.47245 0.14061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C C C H H H H H H 0.219716 -0.400648 -0.240963 0.035830 -0.152438 0.455549 -0.452738 -0.349532 -0.317231 0.135468 -0.230063 -0.234866 -0.225933 0.149830 0.250116 0.261509 0.235413 0.237303 0.236739 0.386939 0.00000 -1.28288033e+00 -3.90207994e-01 -9.69421485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2608 -0.9918 -0.2464 3.4172 -85.4161 -88.0365 -81.8448 -7.8429 -3.5958 3.3948 -0.3169 -2.9374 3.2543 -7.8429 -3.5958 3.3948 -103.2463 -65.2379 -27.5418 19.3362 -50.9365 -14.4713 -12.0493 -15.8657 -13.9457 -3.9945 -2563.0684 -1016.2762 -398.9226 -83.1781 -21.6521 -135.0397 -197.7576 16.3149 -196.2036 -575.5943 -470.0278 -239.3509 -26.6233 -22.6170 -20.3378 0 -1003.6934723 9.943E-9 5.189E-5 -0.235637,-2.1838856,2.4195226,-5.8309976,-2.6733555,2.5239602 C01 [X(C9H6N2O2S1)] -1.2828803 -0.390208 -0.0969421 @ -0.000015086 -0.000078338 -0.000030210 -0.000066156 0.000003403 -0.000006229 0.000097342 0.000070262 0.000015710 -0.000008008 -0.000040313 -0.000036232 -0.000011359 0.000010064 0.000011773 -0.000084911 0.000066786 0.000132049 0.000111567 0.000071256 0.000009416 0.000118682 -0.000026168 -0.000067316 -0.000037019 -0.000047897 -0.000065511 -0.000062808 0.000099649 0.000000295 -0.000080935 -0.000033603 -0.000049737 0.000075132 0.000000732 -0.000022876 0.000007601 0.000041413 0.000091432 -0.000037230 -0.000116014 -0.000018522 -0.000019456 -0.000010966 0.000006101 0.000004436 0.000001823 0.000021303 0.000012868 0.000002922 0.000003422 -0.000020283 0.000002370 0.000016851 0.000004279 -0.000006111 -0.000002147 0.000011344 -0.000011271 -0.000009571 200.17349999999993 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227767 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-684.inp" -scrdir="/scratch/" chk=000227767-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 000227767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000254 0.000067 0.025014 0.005093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.240090e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.7104488816 160 372 160 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.968909 0.000000 4.846863 2.320527 0.000000 2.689653 2.651313 3.660550 0.000000 2.075410 3.898630 4.758794 1.255936 0.000000 2.796659 4.623574 3.206258 3.793032 4.110825 0.000000 1.773661 3.752362 3.127836 2.359804 2.647090 1.478713 0.000000 3.191440 5.808283 4.388591 4.801667 4.880336 1.426093 2.509040 0.000000 4.003026 4.776252 2.897430 4.543452 5.079003 1.422702 2.532957 2.452740 0.000000 2.673147 2.377169 2.450215 1.401240 2.329441 2.619025 1.425594 3.785048 3.234296 0.000000 4.537179 6.865656 5.114534 6.134575 6.268459 2.462428 3.806156 1.408211 2.830502 5.014363 0.000000 5.132937 6.027057 3.922912 5.935461 6.421630 2.455911 3.819295 2.820879 1.409835 4.615209 2.446004 0.000000 5.358911 6.964945 4.926499 6.617804 6.933973 2.844046 4.321765 2.445889 2.451627 5.356315 1.415070 1.413805 0.000000 4.123113 1.400172 1.255233 2.472585 3.643444 3.273254 2.616073 4.501441 3.390341 1.479891 5.506338 4.650719 5.573442 0.000000 2.864572 6.081310 5.002282 4.754277 4.619198 2.183928 2.713032 1.095828 3.445229 3.986559 2.173515 3.916695 3.438722 4.898394 0.000000 4.314482 4.214644 2.416859 4.294930 4.996054 2.183910 2.762138 3.445888 1.091627 3.021649 3.922103 2.169510 3.437440 2.924440 4.352571 0.000000 5.161076 7.796386 6.106273 6.961600 6.984320 3.451754 4.678435 2.170608 3.925519 5.923506 1.095044 3.440540 2.181875 6.469547 2.498121 5.017122 0.000000 6.071697 6.450475 4.263760 6.648712 7.227532 3.443786 4.697819 3.915791 2.168110 5.317110 3.440070 1.094940 2.179743 5.141909 5.011612 2.488575 4.348606 0.000000 6.410336 7.953471 5.827201 7.709390 8.025558 3.939502 5.417152 3.438676 3.443236 6.434921 2.181588 2.180726 1.095460 6.572810 4.343714 4.340015 2.516047 2.513758 0.000000 5.879433 0.995794 2.371752 3.644309 4.893468 5.197186 4.529475 6.377672 5.146398 3.232437 7.308309 6.274608 7.268964 1.953313 6.739788 4.519122 8.249671 6.569107 8.190007 0.000000 C9H6N2O2S 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 0 200.17349999999993 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:20SOO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;;s1s6;s6;s6;s4s7;s8;s9;s11s12;s2s3s10;s8;s9;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.9383114 0.4869333 0.3382079 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= 5050 NPrTT= 25962 LenC2= 4622 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.41025764553 -1002.50977813185 0.900479513675 -1003.17567244483 -0.665894312980 -1003.31447646330 -0.138804018468 -1003.65396159889 -0.339485135591 -1003.67129305420 -0.017331455314 -1003.69044778842 -0.019154734218 -1003.69272446044 -0.002276672024 -1003.69332916182 -0.000604701377 -1003.69335190837 -0.000022746550 -1003.69335498224 -0.000003073872 -1003.69349580987 -0.000140827622 -1003.69349510627 0.000000703594 -1003.69349594506 -0.000000838787 -1003.69349600479 -0.000000059732 -1003.69349606885 -0.000000064063 -1003.69349607562 -0.000000006770 -1003.69349607652 -0.000000000898 -1003.69349607661 -0.000000000090 -1003.69349607667 -0.000000000056 -1003.69349607668 -0.000000000012 -1003.69349608 21 9.997933830635e+02 -4.174797380917e+03 1.263600052895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046384. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 7.13D+02 1.42D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 5.41D+02 5.02D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.61D+00 1.50D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 2.21D-03 6.06D-03. 53 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 1.04D-06 9.90D-05. 14 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 1.10D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 2.14D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 310 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.475 -6.198 147.505 3.691 10.515 67.808 479.474 1.597 373.181 10.758 31.128 119.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.800S Sun Jan 7 11:58:28 2018 -88.13336 -18.82076 -18.77908 -14.10092 -14.09051 -10.05969 -9.99735 -9.98958 -9.95216 -9.93119 -9.92898 -9.92864 -9.92655 -9.92471 -7.73363 -5.75493 -5.75054 -5.74693 -1.03140 -1.00601 -0.94875 -0.81544 -0.78329 -0.74415 -0.69889 -0.69536 -0.61547 -0.60891 -0.57318 -0.55647 -0.51450 -0.49515 -0.46543 -0.43627 -0.43420 -0.42558 -0.42192 -0.39932 -0.39363 -0.39134 -0.37558 -0.35519 -0.34826 -0.34350 -0.32670 -0.32214 -0.30508 -0.28540 -0.25807 -0.25431 -0.25112 -0.23968 -0.23264 -0.12812 -0.10245 -0.09470 -0.05477 -0.05222 0.01731 0.02310 0.03888 0.08416 0.08705 0.11598 0.12608 0.12819 0.13304 0.14229 0.15572 0.17806 0.18872 0.19536 0.20928 0.22273 0.24006 0.24246 0.26191 0.27518 0.27647 0.29470 0.30117 0.31731 0.32632 0.32954 0.34369 0.35061 0.35439 0.35852 0.37149 0.38402 0.38445 0.38993 0.39809 0.41207 0.42657 0.42795 0.44669 0.45265 0.46377 0.47268 0.47752 0.49012 0.49428 0.52431 0.53256 0.54930 0.57058 0.57811 0.60029 0.60926 0.61391 0.62785 0.63984 0.64991 0.66739 0.67376 0.69576 0.73120 0.76409 0.79550 0.80643 0.82600 0.83839 0.88527 0.89765 0.91656 0.93713 0.95929 1.00948 1.01964 1.04130 1.06242 1.09746 1.15175 1.16503 1.23552 1.28732 1.30839 1.35901 1.47663 1.59572 1.71347 5.06940 5.12071 5.16242 7.38677 22.24032 22.42421 22.50982 22.53241 22.56322 22.62099 22.65647 22.67835 22.75347 31.30185 31.50049 41.45273 41.53060 191.63183 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 S O O N N C C C C C C C C C H H H H H H 0.219699 -0.400638 -0.240957 0.035825 -0.152449 0.455461 -0.452821 -0.349509 -0.317194 0.135460 -0.230015 -0.234932 -0.225913 0.149903 0.250149 0.261536 0.235380 0.237344 0.236732 0.386938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N C C C C C C C C C 0.219699 -0.013700 -0.240957 0.035825 -0.152449 0.455461 -0.452821 -0.099360 -0.055658 0.135460 0.005365 0.002412 0.010819 0.149903 0.00000 -1.27465433e+00 4.23526368e-01 -5.17342873e-02 2.04475499e+02 -6.19789673e+00 1.47504717e+02 3.69144605e+00 1.05147478e+01 6.78079072e+01 -3.2449 -0.0017 -0.0010 -0.0006 2.6313 8.4763 28.4848 52.2947 86.7417 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 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