Gaussian 09 GINC-KIMIK2069 CBGUSER 000224699 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.10039999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14915.inp" -scrdir="/scratch/" chk=000224699.chk nprocshared=4 mem=3GB #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 000224699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 5 8 8 8 9 9 9 10 10 11 11 12 12 12 8 9 12 4 10 5 11 6 7 10 13 14 11 15 16 17 18 19 20 21 22 23 1.4978 1.4971 1.4922 1.2475 1.4761 1.2476 1.4762 1.1385 1.1384 1.5451 1.112 1.1107 1.5452 1.1114 1.1112 1.1195 1.1126 1.1187 1.1132 1.1029 1.1028 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 4 5 1 1 1 10 10 13 1 1 1 11 11 15 2 2 2 8 8 17 3 3 3 9 9 19 1 1 1 21 21 22 1 1 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 12 10 11 10 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 111.7374 111.1126 111.0432 122.5677 122.4618 106.8212 113.5376 110.4314 110.1211 109.9364 106.0079 106.9593 113.8681 109.9283 110.3671 109.7485 105.9626 112.3305 103.7198 113.0488 110.542 110.5952 106.2088 112.2227 103.7452 113.0663 110.7436 110.4366 106.2641 109.3441 108.9073 114.9368 106.8037 107.9986 108.5456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 2 3 2 3 4 5 4 5 6 7 6 7 3 22 3 22 -1 -1 -2 -2 190.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 190.4745 176.4599 175.383 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 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 13 14 10 13 14 11 15 16 11 15 16 21 22 23 21 22 23 8 17 18 9 19 20 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 -146.728 91.6922 -27.2062 88.6386 -32.9412 -151.8396 86.9702 -35.2258 -153.931 -148.3576 89.4463 -29.2589 -54.9965 -171.3629 66.6301 179.9793 63.6129 -58.3942 -72.2212 168.388 53.7967 -72.5536 167.8542 53.1748 -175.7789 -60.4553 56.8839 -52.0627 63.2608 -179.4 64.3801 179.7036 -62.9571 -176.535 -61.1184 56.3154 -52.1708 63.2458 -179.3204 64.2499 179.6666 -62.8997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 4465 NPrTT= 22863 LenC2= 4060 LenP2D= 13918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00236 0.00255 0.00438 0.00465 0.00688 0.00694 0.01087 0.04162 0.04284 0.04617 0.04668 0.04864 0.05074 0.05434 0.05658 0.05730 0.06862 0.07251 0.08809 0.08868 0.10276 0.10960 0.11497 0.11616 0.12148 0.12586 0.12679 0.13702 0.13912 0.15657 0.16037 0.16168 0.18692 0.19063 0.19735 0.21913 0.22284 0.23347 0.24034 0.25149 0.28061 0.28117 0.29319 0.31656 0.32125 0.32245 0.32281 0.32358 0.32457 0.32517 0.32636 0.32923 0.33348 0.33372 0.33509 0.34189 0.35054 0.36432 0.84418 0.85596 0.99652 1.42989 RFO step: Lambda=-3.45724622D-07. 1 2 3 0.00253369 0.00000377 0.00000000 0.00000214 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.79417 2.79334 2.79205 2.39419 2.83598 2.39391 2.83586 2.24851 2.24839 2.93004 2.10627 2.09045 2.92886 2.10684 2.09009 2.08082 2.09253 2.08217 2.09228 2.08697 2.08598 2.11080 2.00572 1.97989 1.99944 2.07742 2.07599 1.92952 1.95577 1.90855 1.90191 1.90145 1.86490 1.92513 1.97433 1.89186 1.90584 1.89760 1.86683 1.96542 1.82591 1.94574 1.92606 1.91020 1.88772 1.96405 1.82368 1.94750 1.93081 1.90550 1.88998 1.92054 1.91775 1.97658 1.87444 1.87969 1.89163 3.31782 3.31066 3.10248 3.07965 -2.42927 1.72859 -0.33583 1.50638 -0.61895 -2.68336 1.41566 -0.72458 -2.79180 -2.52893 1.61402 -0.45321 -0.91805 -2.97850 1.18665 3.01467 0.95422 -1.16382 -1.26794 2.92315 0.88699 -1.26756 2.91992 0.88150 -3.02770 -0.99451 1.08092 -0.87094 1.16224 -3.04551 1.15779 -3.09221 -1.01678 -3.06763 -1.03500 1.04319 -0.88773 1.14490 -3.06009 1.14333 -3.10723 -1.02904 0.00001 0.00000 0.00004 -0.00015 -0.00010 -0.00013 -0.00010 -0.00002 -0.00003 0.00003 -0.00006 0.00005 0.00003 -0.00004 0.00003 0.00006 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00013 0.00012 -0.00009 0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00009 0.00003 0.00004 0.00001 0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00007 -0.00006 0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00005 0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00005 0.00005 0.00000 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00009 -0.00007 -0.00015 0.00045 0.00018 0.00015 0.00015 0.00016 0.00012 0.00012 -0.00004 -0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00001 -0.00009 -0.00008 -0.00012 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00004 0.00007 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 0.00003 0.00003 0.00005 0.00020 0.00014 0.00015 -0.00016 -0.00049 -0.00016 -0.00050 -0.00004 -0.00005 0.00013 -0.00025 0.00012 0.00008 -0.00014 0.00007 0.00019 0.00005 0.00016 0.00004 0.00002 0.00002 -0.00014 0.00037 0.00022 0.00042 0.00073 0.00064 -0.00047 -0.00024 0.00041 -0.00016 0.00050 0.00001 -0.00049 -0.00008 0.00036 -0.00013 0.00038 -0.00001 0.00044 0.00039 0.00019 -0.00048 -0.00021 -0.00035 0.00039 0.00029 0.00026 -0.00040 -0.00030 -0.00025 -0.00025 0.00008 0.00018 -0.00001 -0.00002 0.00001 -0.00028 0.00076 -0.00037 0.00022 0.00230 0.00301 0.00289 0.00101 0.00173 0.00160 -0.00203 -0.00145 -0.00163 -0.00082 -0.00024 -0.00042 0.00173 0.00185 0.00165 0.00047 0.00059 0.00039 0.00025 0.00035 0.00045 0.00029 0.00039 0.00038 0.00130 0.00175 0.00089 0.00057 0.00102 0.00016 0.00077 0.00122 0.00036 -0.00054 -0.00020 -0.00093 -0.00107 -0.00072 -0.00145 -0.00093 -0.00058 -0.00131 0.00021 0.00012 0.00015 -0.00015 -0.00055 -0.00014 -0.00054 0.00002 0.00001 0.00013 -0.00024 0.00011 0.00008 -0.00013 0.00006 0.00016 0.00005 0.00013 0.00004 0.00002 0.00002 -0.00013 0.00038 0.00024 0.00042 0.00069 0.00062 -0.00047 -0.00028 0.00036 -0.00012 0.00050 0.00005 -0.00049 -0.00013 0.00030 -0.00008 0.00042 0.00003 0.00045 0.00039 0.00017 -0.00049 -0.00023 -0.00032 0.00039 0.00030 0.00025 -0.00042 -0.00031 -0.00022 -0.00027 0.00009 0.00014 0.00001 0.00000 0.00003 -0.00037 0.00069 -0.00053 0.00067 0.00248 0.00316 0.00303 0.00117 0.00185 0.00173 -0.00206 -0.00150 -0.00166 -0.00082 -0.00026 -0.00042 0.00176 0.00186 0.00167 0.00048 0.00058 0.00038 0.00030 0.00040 0.00046 0.00020 0.00031 0.00027 0.00127 0.00173 0.00090 0.00053 0.00099 0.00016 0.00080 0.00126 0.00043 -0.00057 -0.00022 -0.00093 -0.00112 -0.00077 -0.00149 -0.00090 -0.00055 -0.00126 2.79438 2.79346 2.79220 2.39404 2.83544 2.39377 2.83531 2.24853 2.24840 2.93017 2.10603 2.09056 2.92894 2.10671 2.09015 2.08097 2.09258 2.08230 2.09232 2.08699 2.08599 2.11068 2.00610 1.98013 1.99986 2.07811 2.07661 1.92904 1.95550 1.90890 1.90180 1.90195 1.86496 1.92464 1.97420 1.89216 1.90576 1.89801 1.86686 1.96587 1.82631 1.94590 1.92557 1.90997 1.88740 1.96444 1.82398 1.94775 1.93040 1.90519 1.88976 1.92028 1.91784 1.97672 1.87445 1.87968 1.89166 3.31745 3.31135 3.10195 3.08032 -2.42679 1.73174 -0.33280 1.50755 -0.61710 -2.68164 1.41359 -0.72608 -2.79346 -2.52976 1.61375 -0.45363 -0.91629 -2.97664 1.18831 3.01515 0.95479 -1.16344 -1.26764 2.92354 0.88745 -1.26736 2.92023 0.88177 -3.02643 -0.99279 1.08182 -0.87041 1.16323 -3.04535 1.15859 -3.09095 -1.01635 -3.06820 -1.03522 1.04226 -0.88885 1.14413 -3.06158 1.14243 -3.10778 -1.03030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000040 0.008654 0.002534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.273065e-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 R22 1 1 1 2 2 3 3 4 5 8 8 8 9 9 9 10 10 11 11 12 12 12 8 9 12 4 10 5 11 6 7 10 13 14 11 15 16 17 18 19 20 21 22 23 1.4786 1.4782 1.4775 1.267 1.5007 1.2668 1.5007 1.1899 1.1898 1.5505 1.1146 1.1062 1.5499 1.1149 1.106 1.1011 1.1073 1.1018 1.1072 1.1044 1.1039 1.117 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A32 A33 A34 A35 8 8 9 4 5 1 1 1 10 10 13 1 1 1 11 11 15 2 2 2 8 8 17 3 3 3 9 9 19 1 1 1 21 21 22 1 1 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 12 12 10 11 10 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 114.9195 113.4392 114.5595 119.0272 118.9457 110.5531 112.0575 109.3517 108.9716 108.9449 106.8512 110.302 113.1206 108.3958 109.1965 108.7243 106.9615 112.6104 104.6171 111.4825 110.3549 109.4462 108.1581 112.5317 104.4892 111.5833 110.6273 109.1773 108.2878 110.0391 109.8792 113.2498 107.3974 107.6981 108.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A36 A37 A38 2 3 2 4 5 4 6 7 6 3 22 3 -1 -1 -2 190.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 189.6868 177.7588 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 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 13 14 10 13 14 11 15 16 11 15 16 21 22 23 21 22 23 8 17 18 9 19 20 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 -139.1872 99.0406 -19.2418 86.3092 -35.463 -153.7454 81.1112 -41.5153 -159.9584 -144.8972 92.4763 -25.9668 -52.6005 -170.6555 67.99 172.7276 54.6726 -66.6819 -72.6474 167.484 50.8206 -72.6257 167.299 50.5063 -173.4743 -56.9814 61.9324 -49.9013 66.5916 -174.4947 66.3363 -177.1708 -58.2571 -175.7622 -59.301 59.7704 -50.8631 65.5981 -175.3305 65.5078 -178.031 -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 0 158.10039999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.777935 0.000000 3.778493 6.530911 0.000000 4.470186 1.247508 6.570709 0.000000 4.465786 7.594839 1.247569 7.732203 0.000000 5.402719 2.374242 7.009205 1.138497 8.223221 0.000000 5.394794 8.682554 2.374407 8.857377 1.138446 9.359421 0.000000 1.497834 2.509801 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3.111743 5.408381 4.058752 6.461631 0.000000 1.478170 4.955006 2.537061 5.335392 3.108390 6.075835 4.053494 2.492610 0.000000 2.490007 1.500738 5.485790 2.388002 6.414868 3.514068 7.480762 1.550511 3.721695 0.000000 2.485344 5.259704 1.500671 5.395178 2.386829 5.963268 3.512194 3.205111 1.549885 4.060765 0.000000 1.477489 4.502927 4.961470 5.407299 5.336100 6.459348 6.069475 2.471288 2.486655 3.241537 3.745942 0.000000 2.160190 2.710812 5.278293 3.361280 6.128466 4.296592 7.131520 1.114592 3.106415 2.184047 4.104620 2.607353 0.000000 2.119912 2.834396 3.986818 2.934609 5.049446 3.616109 6.176369 1.106218 2.517030 2.177502 2.876842 3.373961 1.783503 0.000000 2.173063 5.144342 2.719425 5.387110 3.372759 6.010992 4.307916 2.690121 1.114892 4.146159 2.186656 3.062257 3.015335 2.455887 0.000000 2.107172 5.873942 2.822239 6.363171 2.919098 7.152395 3.597892 3.398153 1.106030 4.558970 2.173943 2.516223 3.884567 3.588237 1.784867 0.000000 2.727686 2.073336 6.151259 3.224176 6.942637 4.401088 7.925900 2.191863 4.153057 1.101121 4.675000 2.974488 2.565774 3.094267 4.691952 4.791579 0.000000 2.755332 2.166916 5.122933 2.683691 6.063103 3.639293 7.137072 2.184819 3.777149 1.107319 3.697398 3.730025 3.097998 2.495220 4.364563 4.614998 1.788459 0.000000 2.744570 4.618662 2.072067 4.552172 3.222384 4.998166 4.399055 2.933435 2.195316 3.621842 1.101838 4.185609 3.895196 2.329340 2.566359 3.094835 4.435861 3.179050 0.000000 2.728269 5.495064 2.168011 5.748097 2.681955 6.395628 3.636147 3.641192 2.180689 4.168559 1.107188 3.821307 4.630502 3.544995 3.097774 2.491560 4.619217 3.618922 1.790398 0.000000 2.126235 4.103560 5.848953 5.179798 6.290390 6.316951 7.050203 2.679659 3.428363 2.935180 4.512194 1.104379 2.737795 3.744831 4.020773 3.563966 2.322088 3.523316 4.796866 4.457387 0.000000 2.123822 5.457717 4.940198 6.349822 5.064462 7.391468 5.628353 3.414026 2.712615 4.094500 3.844092 1.103851 3.683269 4.215203 3.463861 2.310962 3.767715 4.375439 4.513502 3.710004 1.779646 0.000000 2.175673 4.913445 5.368364 5.779851 5.712735 6.787133 6.395358 2.851834 2.860681 3.872060 4.331610 1.116989 2.568406 3.666651 3.055164 2.827041 3.663198 4.538691 4.764450 4.618154 1.793694 1.801062 0.000000 1.5515072 0.3396443 0.2875167 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= 138 138 138 138 138 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 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= 4465 NPrTT= 22863 LenC2= 4056 LenP2D= 13896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.24D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -579.239425544501 -579.288991441473 -0.049565896971 -579.161423264233 0.127568177239 -578.878029529175 0.283393735058 -579.437292922587 -0.559263393412 -579.456551363210 -0.019258440623 -579.461931767060 -0.005380403850 -579.462444760818 -0.000512993758 -579.462658509632 -0.000213748814 -579.462661128221 -0.000002618588 -579.462622463904 0.000038664316 -579.462622373600 0.000000090304 -579.462622451593 -0.000000077993 -579.462622553442 -0.000000101849 -579.462622575368 -0.000000021926 -579.462622575814 -0.000000000445 -579.462622575824 -0.000000000010 -579.462622575836 -0.000000000012 -579.462622575833 0.000000000003 -579.462622576 19 5.772236438881e+02 -2.648396472592e+03 8.424082337440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57676380e-01 1.24544590e+00 2.31783579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004859313 0.006979761 -0.020797115 0.007758210 0.019764925 0.004793588 0.013359036 -0.016116558 -0.005298859 -0.025317244 0.079272260 0.028212046 0.085632726 -0.020717493 -0.003881980 0.026272766 -0.102571735 -0.034665230 -0.106723047 0.031478830 0.007700285 -0.002560998 -0.001436172 0.009975379 0.001986694 -0.000150741 0.009687587 0.003755981 0.009797685 0.005480056 0.007499155 -0.008061554 0.000469538 0.002427113 -0.003197810 0.014313038 -0.000304363 0.002513491 0.000579989 -0.000637311 0.001945559 0.003479859 0.001723607 -0.001232290 -0.000742476 0.003102195 -0.001544968 0.002605491 -0.005110071 -0.008249937 -0.004211900 -0.000487747 -0.001069833 -0.004660277 -0.004639893 0.008464537 0.000269125 -0.001872739 0.002446948 -0.004007402 0.001008370 0.000589156 -0.000136568 -0.001097593 0.000571146 0.000007275 -0.000915534 0.000524792 -0.009171450 0.106723047 0.024926981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.477471070775 -579.477532497570 -0.000061426794 -579.477523822453 0.000008675117 -579.477533349382 -0.000009526929 -579.477533701304 -0.000000351922 -579.477533803907 -0.000000102603 -579.477533811424 -0.000000007517 -579.477533811433 -0.000000000008 -579.477533811519 -0.000000000086 -579.477533811521 -0.000000000002 -579.477533812 10 5.767589505414e+02 -2.638885618737e+03 8.379821174904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -14.161042 -14.160981 -14.077713 -14.077642 -14.062023 -14.061917 -14.017372 -9.960223 -9.959994 -9.948003 -9.947740 -9.933460 -1.046385 -1.046301 -0.906846 -0.906261 -0.863062 -0.730877 -0.711111 -0.645138 -0.624295 -0.548758 -0.502109 -0.495983 -0.473041 -0.468418 -0.455870 -0.452583 -0.440403 -0.437548 -0.410180 -0.399858 -0.397502 -0.378753 -0.378118 -0.366751 -0.361837 -0.351643 -0.337296 -0.329970 -0.263044 -0.260835 -0.227510 -0.224533 -0.186691 -0.085111 -0.084951 -0.046984 -0.046395 0.034809 0.050335 0.066570 0.079107 0.085308 0.086793 0.107506 0.115063 0.120573 0.133501 0.142968 0.148518 0.156321 0.163550 0.171243 0.183385 0.196058 0.199724 0.210052 0.214021 0.239553 0.262186 0.267084 0.273733 0.287726 0.308941 0.318185 0.326556 0.336940 0.338044 0.345046 0.352977 0.358631 0.377624 0.387987 0.393314 0.410690 0.420679 0.436829 0.444616 0.455868 0.459631 0.479102 0.513052 0.521395 0.551333 0.561110 0.567778 0.584746 0.602218 0.609600 0.624604 0.677462 0.691995 0.778177 0.783208 0.818724 0.836095 0.856184 0.863881 0.880747 0.893890 0.952882 0.980176 1.024571 1.031601 1.050066 1.059806 1.073997 1.086484 1.150838 1.161360 1.176245 1.197231 1.283211 1.291570 1.330724 1.401620 1.428639 1.434750 1.461907 22.460848 22.504854 22.546270 22.598267 22.612959 31.103173 31.124313 31.490822 31.496409 31.499758 31.501737 31.502488 22.042659 22.042679 22.048885 22.048894 22.048661 22.048658 22.050035 15.958020 15.958046 15.958380 15.958165 15.957822 2.391257 2.391365 2.205715 2.222620 1.768311 1.563556 1.618537 1.532940 1.643138 1.521309 1.519941 1.476312 1.255061 1.364982 1.616518 1.589020 1.495120 1.480606 1.458522 1.626768 1.400095 1.922964 1.843146 1.203184 1.270451 1.267562 1.202038 1.258472 1.855220 1.866176 1.848296 1.856867 1.722503 2.299726 2.307453 2.356376 2.365100 1.833848 2.014889 1.208480 1.281956 1.455212 1.364986 1.541186 1.419294 1.538008 1.483288 1.441877 1.044918 1.344135 1.647942 1.402047 1.874058 1.309128 1.421479 1.424226 2.042293 1.688616 1.381364 1.451473 1.503729 1.407460 1.705950 1.694572 1.898365 1.573631 2.002890 2.450516 2.111709 2.015441 1.759477 2.110517 2.022590 2.219460 2.242147 1.804540 1.764702 1.643888 1.877251 2.015963 2.092028 2.031568 2.188656 2.231385 2.294943 2.072537 2.256426 1.959697 2.010355 3.000836 2.995987 2.576094 2.803994 3.126055 3.047186 2.852165 3.040737 3.061703 2.769738 2.905777 2.799401 2.921387 3.152495 2.599130 2.598279 2.623896 2.828644 2.838357 2.742651 2.820612 2.656527 3.720199 3.763281 3.155519 3.120681 4.121743 3.921816 3.777664 57.404002 57.411062 57.392667 57.383529 57.386183 80.108719 80.105963 80.054284 80.048406 80.059145 80.063673 80.066063 5.767589505414D+02 PT944.800S Sat Dec 2 01:05:25 2017 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 N N N N N N N C C C C C H H H H H H H H H H H -0.098560 -0.065947 -0.068198 0.008141 0.007673 -0.047453 -0.048010 -0.356203 -0.369058 -0.423708 -0.409447 -0.643551 0.224809 0.223678 0.225225 0.222609 0.230054 0.239942 0.230867 0.239381 0.225192 0.239224 0.213341 0.00000 -14.06192 -14.01737 -9.96022 -9.95999 -9.94800 -9.94774 -9.93346 -1.04638 -1.04630 -0.90685 -0.90626 -0.86306 -0.73088 -0.71111 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7 N 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 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 H 1S|2S|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 1.15930 0.83108 0.82191 0.72343 0.89189 0.91739 1.22358 0.05557 0.05523 0.41744 1.15982 0.83037 0.88625 0.78144 1.00815 0.82169 1.04667 0.25289 -0.00887 0.27704 1.15982 0.83037 0.88618 0.78231 0.80802 1.00432 1.06399 -0.06054 0.26943 0.31430 1.15954 0.83072 0.90027 0.49510 0.99696 0.99717 1.00695 0.30252 0.02707 0.27425 1.15954 0.83072 0.90025 0.49498 1.02212 0.98231 0.99666 0.00428 0.28964 0.31024 1.16054 0.82957 0.96001 0.84475 0.81217 0.89875 0.94137 0.20352 0.16843 0.25175 1.16054 0.82957 0.95992 0.84432 0.88233 0.85694 0.91326 0.16634 0.21362 0.24489 1.17434 0.81423 0.73529 0.62900 0.83187 0.91538 0.88360 0.03733 0.18386 0.14294 1.17436 0.81424 0.73641 0.62261 0.81881 0.89293 0.91498 0.09641 0.09933 0.19224 1.17441 0.81412 0.74527 0.63567 0.77847 0.93766 0.89660 0.08985 0.21554 0.13091 1.17441 0.81412 0.74468 0.63929 0.79062 0.89833 0.92431 0.08506 0.14812 0.18617 1.17429 0.81435 0.73514 0.69607 0.95188 0.78300 0.94082 0.23191 0.08177 0.22297 0.51093 0.26755 0.51633 0.26083 0.51123 0.26746 0.51510 0.26357 0.51404 0.24855 0.51016 0.25461 0.51464 0.24866 0.50962 0.25355 0.51419 0.26088 0.51324 0.25168 0.50940 0.28341 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 N N N N N N N C C C C C H H H H H H H H H H H -0.096822 -0.055436 -0.058211 0.009443 0.009262 -0.070867 -0.071744 -0.347846 -0.362311 -0.418503 -0.405119 -0.632205 0.221516 0.222833 0.221310 0.221328 0.237407 0.235236 0.236704 0.236828 0.224932 0.235079 0.207183 0.00000 1.82197564e-01 1.25560187e+00 2.84550489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4631 3.1914 0.7233 3.3050 -102.8640 -74.1761 -70.9390 3.7997 2.7998 -2.9227 -20.2043 8.4836 11.7207 3.7997 2.7998 -2.9227 56.1628 13.0630 9.7529 -17.0523 18.6132 8.9786 -0.8632 -5.9171 11.9460 -5.2528 -4510.4942 -918.6432 -172.2725 203.8353 179.9794 179.4851 -40.7610 97.4301 -32.9494 -831.0809 -624.6147 -181.6590 -35.9127 57.8707 43.4131 0 -579.4775338 7.849E-9 5.652E-5 -15.0213947,6.3073211,8.7140736,2.8249879,2.0815917,-2.1729765 C01 [X(C5H11N7)] 0.1821976 1.2556019 0.2845505 @ 0.000039585 -0.000033222 0.000038951 -0.000140146 -0.000152895 0.000003366 -0.000043108 0.000144175 0.000130806 0.000042937 0.000112253 0.000065967 0.000083934 -0.000015741 -0.000110505 -0.000003570 0.000022230 -0.000021046 0.000015444 -0.000040932 0.000025870 -0.000036216 -0.000015382 -0.000049545 -0.000005820 0.000058293 -0.000038195 0.000151663 -0.000035868 -0.000075424 -0.000113020 -0.000096124 -0.000061943 -0.000009363 0.000043305 -0.000046644 -0.000015100 -0.000023987 0.000052432 -0.000000492 -0.000038168 -0.000043642 0.000004146 0.000005037 0.000037246 -0.000036155 0.000018716 -0.000017128 -0.000013822 0.000056107 0.000039378 -0.000015123 0.000011001 0.000012369 0.000053217 -0.000022854 0.000003638 0.000026857 0.000002992 0.000006485 0.000006212 -0.000010484 -0.000004769 0.000003677 0.000013153 0.000001589 0.000004263 -0.000001606 0.000050744 158.10039999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000224699 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H11N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.10039999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15459.inp" -scrdir="/scratch/" chk=000224699-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000181 0.000073 0.052266 0.021463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.720274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.6670084613 142 332 142 45 45 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 0 158.10039999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.827778 0.000000 3.825453 6.577763 0.000000 4.479004 1.266951 6.551533 0.000000 4.463213 7.619028 1.266803 7.704369 0.000000 5.419646 2.446835 6.944750 1.189860 8.163776 0.000000 5.395887 8.734282 2.446775 8.869929 1.189799 9.350199 0.000000 1.478613 2.538803 4.505304 3.111743 5.408382 4.058752 6.461632 0.000000 1.478169 4.955006 2.537061 5.335392 3.108390 6.075836 4.053495 2.492610 0.000000 2.490007 1.500738 5.485791 2.388003 6.414868 3.514069 7.480763 1.550511 3.721695 0.000000 2.485343 5.259704 1.500671 5.395178 2.386830 5.963267 3.512195 3.205110 1.549886 4.060764 0.000000 1.477489 4.502927 4.961470 5.407299 5.336100 6.459347 6.069475 2.471287 2.486655 3.241536 3.745942 0.000000 2.160190 2.710812 5.278293 3.361280 6.128467 4.296592 7.131520 1.114591 3.106415 2.184047 4.104620 2.607353 0.000000 2.119912 2.834396 3.986819 2.934611 5.049446 3.616109 6.176369 1.106218 2.517030 2.177503 2.876841 3.373960 1.783503 0.000000 2.173063 5.144342 2.719424 5.387110 3.372758 6.010992 4.307915 2.690121 1.114891 4.146159 2.186655 3.062258 3.015335 2.455886 0.000000 2.107171 5.873942 2.822239 6.363171 2.919099 7.152395 3.597893 3.398153 1.106030 4.558969 2.173943 2.516223 3.884566 3.588237 1.784866 0.000000 2.727687 2.073336 6.151259 3.224177 6.942638 4.401089 7.925900 2.191864 4.153057 1.101121 4.675000 2.974488 2.565774 3.094267 4.691952 4.791579 0.000000 2.755332 2.166916 5.122933 2.683691 6.063104 3.639293 7.137073 2.184819 3.777149 1.107319 3.697398 3.730024 3.097997 2.495221 4.364563 4.614998 1.788459 0.000000 2.744569 4.618663 2.072067 4.552173 3.222384 4.998167 4.399055 2.933435 2.195316 3.621842 1.101837 4.185608 3.895195 2.329340 2.566358 3.094835 4.435862 3.179051 0.000000 2.728268 5.495064 2.168012 5.748097 2.681956 6.395628 3.636148 3.641192 2.180690 4.168559 1.107189 3.821307 4.630502 3.544995 3.097774 2.491560 4.619217 3.618922 1.790398 0.000000 2.126235 4.103560 5.848953 5.179798 6.290391 6.316950 7.050204 2.679658 3.428363 2.935179 4.512194 1.104379 2.737794 3.744830 4.020773 3.563966 2.322088 3.523315 4.796866 4.457387 0.000000 2.123822 5.457717 4.940198 6.349823 5.064462 7.391468 5.628354 3.414025 2.712615 4.094500 3.844092 1.103851 3.683269 4.215203 3.463861 2.310962 3.767715 4.375439 4.513501 3.710004 1.779646 0.000000 2.175673 4.913444 5.368364 5.779851 5.712735 6.787133 6.395358 2.851834 2.860681 3.872059 4.331610 1.116989 2.568406 3.666651 3.055165 2.827041 3.663198 4.538690 4.764450 4.618154 1.793694 1.801062 0.000000 C5H11N7 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 0 158.10039999999998 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.1,7.1,8.2,9.2,10.2,11.2/rA:23NN2N2N2N2N1N1CCCCCHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s1;s1;s2s8;s3s9;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5515072 0.3396442 0.2875167 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= 4465 NPrTT= 22863 LenC2= 4056 LenP2D= 13896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.24D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -579.242706718583 -579.225573696794 0.017133021789 -578.988600308825 0.236973387969 -578.768536260386 0.220064048439 -579.392737353885 -0.624201093498 -579.341859709854 0.050877644031 -579.415335601200 -0.073475891346 -579.436104684832 -0.020769083632 -579.474306675161 -0.038201990328 -579.477273023508 -0.002966348348 -579.477406718959 -0.000133695451 -579.477420017597 -0.000013298637 -579.477552757170 -0.000132739574 -579.477552475455 0.000000281716 -579.477552682628 -0.000000207173 -579.477552883990 -0.000000201363 -579.477552909955 -0.000000025965 -579.477552913232 -0.000000003277 -579.477552913284 -0.000000000052 -579.477552913287 -0.000000000003 -579.477552913296 -0.000000000009 -579.477552913 21 5.767588047740e+02 -2.638885404489e+03 8.379820383404e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015701. 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= 10153 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= 6.06D-15 1.39D-09 XBig12= 3.32D+02 7.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 8.78D+02 8.15D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 3.83D+00 2.34D-01. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 2.45D-03 6.11D-03. 41 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 4.05D-07 7.01D-05. 6 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 4.00D-11 5.70D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 2.22D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.609 -16.865 111.416 -4.197 7.167 68.366 300.377 -79.411 277.726 -21.236 42.565 114.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.900S Sat Dec 2 01:08:32 2017 -14.16104 -14.16098 -14.07771 -14.07764 -14.06202 -14.06192 -14.01738 -9.96022 -9.96000 -9.94801 -9.94775 -9.93346 -1.04638 -1.04630 -0.90684 -0.90626 -0.86307 -0.73088 -0.71111 -0.64514 -0.62430 -0.54876 -0.50211 -0.49599 -0.47304 -0.46842 -0.45587 -0.45258 -0.44040 -0.43755 -0.41018 -0.39986 -0.39750 -0.37875 -0.37812 -0.36675 -0.36184 -0.35165 -0.33730 -0.32997 -0.26304 -0.26083 -0.22751 -0.22453 -0.18669 -0.08511 -0.08495 -0.04698 -0.04639 0.03481 0.05033 0.06657 0.07911 0.08531 0.08679 0.10750 0.11506 0.12057 0.13351 0.14298 0.14854 0.15633 0.16355 0.17124 0.18338 0.19605 0.19973 0.21007 0.21403 0.23955 0.26219 0.26708 0.27373 0.28774 0.30895 0.31818 0.32657 0.33694 0.33804 0.34504 0.35297 0.35863 0.37762 0.38798 0.39331 0.41069 0.42068 0.43682 0.44461 0.45587 0.45962 0.47909 0.51304 0.52139 0.55133 0.56111 0.56778 0.58474 0.60222 0.60960 0.62461 0.67746 0.69199 0.77816 0.78321 0.81871 0.83608 0.85618 0.86388 0.88074 0.89389 0.95288 0.98017 1.02456 1.03160 1.05006 1.05981 1.07400 1.08648 1.15083 1.16136 1.17624 1.19723 1.28322 1.29158 1.33073 1.40162 1.42865 1.43475 1.46190 22.46084 22.50485 22.54627 22.59827 22.61296 31.10317 31.12431 31.49082 31.49641 31.49975 31.50174 31.50249 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 N N N N N N N C C C C C H H H H H H H H H H H -0.096963 -0.055418 -0.058204 0.009466 0.009258 -0.070888 -0.071720 -0.347770 -0.362354 -0.418629 -0.405092 -0.632060 0.221533 0.222825 0.221316 0.221359 0.237440 0.235258 0.236708 0.236821 0.224907 0.235051 0.207156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N C C C C C -0.096963 -0.055418 -0.058204 0.009466 0.009258 -0.070888 -0.071720 0.096588 0.080322 0.054069 0.068437 0.035054 0.00000 6.37069388e-02 1.28105530e+00 2.14264404e-01 1.47608796e+02 -1.68650521e+01 1.11416257e+02 -4.19669149e+00 7.16678687e+00 6.83663131e+01 -3.6949 0.0003 0.0003 0.0004 4.6650 9.0451 28.4005 33.7788 37.3013 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 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 28.3935 33.7301 37.2351 56.9804 61.8321 89.6701 172.8528 184.6996 216.8242 219.8074 240.4992 315.8354 335.7422 367.7942 431.6785 475.7885 487.4759 491.2617 610.2565 620.9762 787.3398 800.0048 830.2368 854.8053 862.6897 1017.8538 1023.3048 1051.5720 1055.4559 1070.0650 1114.6457 1152.0876 1180.3693 1239.1070 1246.1636 1251.3845 1261.2936 1294.6547 1308.9439 1324.6506 1329.2434 1373.1554 1377.1035 1438.7475 1460.9186 1464.6338 1473.0400 1477.4411 1481.0864 1486.8440 2027.8915 2030.1384 2886.0673 2912.3569 2919.5597 3000.6703 3002.0568 3030.1594 3031.3749 3036.4214 3084.0298 3094.5790 3102.6421 8.2399 7.2729 6.1914 5.1408 3.5349 2.5229 2.4329 1.6154 2.5679 3.2509 2.4333 6.2956 3.6703 3.3924 2.8536 4.2045 13.6711 8.1360 6.7271 5.9632 1.2740 1.2106 4.1303 6.2470 5.1804 3.1890 3.4968 1.9414 2.4433 1.7185 1.3892 1.5632 1.3310 2.1324 3.2103 2.8740 1.8898 1.2826 1.3369 1.3531 1.3918 1.3112 1.2934 1.1429 1.0755 1.0826 1.0469 1.0778 1.0803 1.0724 13.5459 13.5333 1.0544 1.0681 1.0680 1.0652 1.0647 1.0801 1.0883 1.0926 1.1008 1.1015 1.0998 0.0039 0.0049 0.0051 0.0098 0.0080 0.0120 0.0428 0.0325 0.0711 0.0925 0.0829 0.3700 0.2438 0.2704 0.3133 0.5608 1.9141 1.1569 1.4761 1.3548 0.4653 0.4565 1.6774 2.6894 2.2715 1.9466 2.1574 1.2649 1.6036 1.1594 1.0169 1.2224 1.0926 1.9291 2.9373 2.6516 1.7714 1.2667 1.3495 1.3989 1.4489 1.4567 1.4451 1.3939 1.3524 1.3682 1.3384 1.3861 1.3963 1.3968 32.8207 32.8629 5.1747 5.3377 5.3636 5.6506 5.6535 5.8430 5.8920 5.9354 6.1687 6.2151 6.2380 1.0739 1.4650 0.2632 0.8283 0.3827 1.5501 0.1473 0.7947 2.4193 8.6282 6.7138 4.0386 1.0720 27.0457 1.7624 1.2883 5.5124 0.8069 10.0602 41.9786 8.7454 8.3043 3.6773 21.8639 8.1495 9.6236 3.1849 45.2888 49.9815 11.2391 8.8608 21.5720 3.7747 2.6901 41.2234 121.8240 36.1165 1.0063 8.9424 4.1058 4.1885 7.8892 1.2779 4.5022 4.3836 4.5256 13.3823 14.8217 8.2502 13.9569 549.0870 189.4464 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