Gaussian 09 GINC-KIMIK2028 CBGUSER 000242426 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 106.06230000000001 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13508.inp" -scrdir="/scratch/" chk=000242426.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 000242426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 13 6 8 8 14 15 6 7 9 10 11 12 1.2123 1.421 1.4399 1.0233 1.4699 1.3046 1.4266 1.0149 1.0208 1.5392 1.5091 1.1112 1.1133 1.1159 1.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 8 8 14 6 6 6 7 7 9 3 3 3 5 5 11 1 1 2 2 2 3 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 13 13 8 14 15 15 7 9 10 9 10 10 5 11 12 11 12 12 2 5 5 3 4 4 120.555 118.6501 120.0495 119.3393 114.9531 113.2685 110.7516 113.7018 110.4831 110.2731 109.0888 107.9913 104.9016 114.2597 108.7987 106.6776 110.3268 109.901 106.5375 118.542 125.3154 116.0849 124.3871 114.1961 121.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 7 7 13 13 8 8 8 6 6 14 14 15 15 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 1 5 1 5 3 4 3 4 5 11 12 2 4 2 3 2 3 3 11 12 3 11 12 3 11 12 1 2 1 2 1 2 174.1627 -8.4531 4.0472 -178.5686 -4.8291 177.7385 165.1483 -12.2842 28.8293 -94.9436 150.4825 -6.2621 170.9949 -52.0247 130.4567 179.2572 1.7386 -40.1456 82.8025 -160.0084 -163.1878 -40.2397 76.9494 81.305 -155.7469 -38.5578 -152.6658 30.1505 -28.8635 153.9528 84.6208 -92.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.30D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00979 0.01145 0.01288 0.01556 0.01759 0.01897 0.02935 0.04019 0.04839 0.05651 0.06205 0.09278 0.09889 0.11579 0.12728 0.15710 0.16018 0.16115 0.20393 0.22932 0.23834 0.25249 0.25409 0.28124 0.30460 0.31966 0.32141 0.32269 0.32407 0.33598 0.38556 0.40089 0.40715 0.43863 0.44302 0.46604 0.63373 0.89526 RFO step: Lambda=-6.12733502D-06. 1 2 3 0.00201469 0.00000454 0.00000000 0.00000566 0.00000413 0.00000413 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.38527 2.65189 2.70628 1.93610 2.80836 2.47261 2.63367 1.92449 1.92498 2.93053 2.88615 2.08319 2.09494 2.10035 2.08447 2.14206 2.03887 2.10076 2.01799 2.11006 2.01945 2.06336 1.93964 1.95970 1.91147 1.88812 1.88218 1.88017 1.96696 1.91030 1.88488 1.91260 1.91935 1.86691 2.11666 2.18620 1.98024 2.16804 1.98752 2.12695 3.12641 -0.02936 0.04351 -3.11226 -0.26314 2.91738 2.81774 -0.28492 0.66175 -1.47126 2.78541 -0.08425 3.01543 -0.53522 2.64428 3.05809 -0.04560 -0.90890 1.22280 -3.01292 -3.02644 -0.89473 1.15273 1.16885 -2.98263 -0.93517 -2.57494 0.58149 -0.41600 2.74043 1.61302 -1.51373 -0.00159 0.00070 -0.00008 -0.00004 -0.00033 -0.00038 -0.00050 -0.00016 -0.00014 0.00010 -0.00030 0.00003 0.00003 0.00002 -0.00007 -0.00005 -0.00020 0.00025 0.00005 -0.00004 -0.00005 0.00006 0.00012 0.00002 -0.00005 -0.00007 -0.00001 -0.00001 0.00005 -0.00001 -0.00006 0.00006 -0.00002 -0.00001 -0.00001 0.00024 -0.00024 0.00009 0.00006 -0.00015 -0.00010 -0.00004 -0.00005 0.00001 0.00005 0.00002 -0.00002 -0.00005 0.00000 -0.00010 -0.00005 -0.00003 0.00001 0.00005 0.00002 0.00010 0.00006 -0.00005 0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00001 -0.00004 0.00007 0.00002 0.00002 -0.00004 -0.00057 0.00070 -0.00016 0.00000 -0.00005 -0.00010 0.00033 0.00028 0.00018 0.00016 -0.00016 0.00008 -0.00001 -0.00003 -0.00005 -0.00002 -0.00016 0.00012 0.00062 0.00013 -0.00006 -0.00024 0.00082 -0.00002 -0.00014 -0.00012 -0.00016 -0.00043 0.00043 -0.00016 0.00005 -0.00013 0.00003 -0.00026 -0.00025 0.00013 0.00022 0.00009 -0.00024 0.00014 -0.00337 0.00027 -0.00208 0.00156 0.00069 0.00106 -0.00065 -0.00028 -0.00178 -0.00179 -0.00143 0.00013 -0.00027 -0.00084 -0.00048 -0.00038 -0.00002 0.00261 0.00260 0.00224 0.00219 0.00218 0.00181 0.00283 0.00282 0.00246 0.00210 -0.00170 0.00253 -0.00127 0.00188 -0.00192 -0.00187 0.00181 0.00001 -0.00011 -0.00112 -0.00056 -0.00160 -0.00062 -0.00050 0.00022 -0.00125 0.00008 0.00014 0.00014 -0.00020 -0.00020 -0.00169 0.00167 0.00004 0.00005 0.00014 0.00070 0.00014 0.00052 -0.00045 -0.00004 0.00022 -0.00041 -0.00018 0.00052 -0.00093 0.00113 -0.00060 0.00003 -0.00004 0.00119 -0.00117 0.00057 0.00036 -0.00085 -0.00372 -0.00541 0.00049 -0.00120 0.00340 0.00129 -0.00106 -0.00318 -0.00075 -0.00245 -0.00225 -0.00010 0.00220 0.00781 0.00572 0.00554 0.00345 -0.00187 -0.00051 -0.00015 -0.00228 -0.00092 -0.00056 -0.00180 -0.00044 -0.00008 0.00254 0.00432 0.00326 0.00504 0.00287 0.00465 -0.00244 0.00252 -0.00015 -0.00011 -0.00117 -0.00066 -0.00127 -0.00034 -0.00032 0.00038 -0.00142 0.00015 0.00013 0.00011 -0.00025 -0.00022 -0.00186 0.00179 0.00066 0.00017 0.00008 0.00046 0.00095 0.00051 -0.00059 -0.00016 0.00007 -0.00083 0.00024 0.00036 -0.00088 0.00101 -0.00056 -0.00022 -0.00031 0.00130 -0.00097 0.00065 0.00013 -0.00072 -0.00708 -0.00513 -0.00159 0.00036 0.00410 0.00235 -0.00171 -0.00346 -0.00252 -0.00424 -0.00368 0.00003 0.00193 0.00697 0.00524 0.00517 0.00343 0.00074 0.00209 0.00209 -0.00009 0.00126 0.00126 0.00103 0.00238 0.00238 0.00464 0.00261 0.00579 0.00376 0.00476 0.00273 2.38283 2.65441 2.70613 1.93599 2.80719 2.47195 2.63240 1.92415 1.92466 2.93091 2.88474 2.08334 2.09507 2.10046 2.08422 2.14184 2.03701 2.10254 2.01865 2.11023 2.01953 2.06382 1.94059 1.96021 1.91088 1.88796 1.88225 1.87934 1.96720 1.91067 1.88401 1.91361 1.91879 1.86668 2.11635 2.18750 1.97927 2.16870 1.98764 2.12623 3.11933 -0.03449 0.04191 -3.11191 -0.25905 2.91973 2.81603 -0.28838 0.65922 -1.47549 2.78173 -0.08422 3.01735 -0.52825 2.64952 3.06326 -0.04216 -0.90816 1.22489 -3.01084 -3.02653 -0.89347 1.15398 1.16988 -2.98025 -0.93279 -2.57031 0.58410 -0.41022 2.74419 1.61778 -1.51100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001590 0.000237 0.006571 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.593442e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 13 6 8 8 14 15 6 7 9 10 11 12 1.2622 1.4033 1.4321 1.0245 1.4861 1.3084 1.3937 1.0184 1.0187 1.5508 1.5273 1.1024 1.1086 1.1115 1.1031 -DE/DX = -0.0016|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 8 6 8 8 14 6 6 6 7 7 9 3 3 3 5 5 11 1 1 2 2 2 3 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 13 13 8 14 15 15 7 9 10 9 10 10 5 11 12 11 12 12 2 5 5 3 4 4 122.731 116.8187 120.3645 115.6223 120.8974 115.7059 118.2217 111.1329 112.2826 109.5193 108.1811 107.8409 107.726 112.6985 109.4522 107.9959 109.5842 109.9705 106.9659 121.2755 125.2598 113.4591 124.2198 113.8763 121.8653 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 8 8 13 13 7 7 13 13 8 8 8 6 6 14 14 15 15 7 7 7 9 9 9 10 10 10 6 6 9 9 10 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 1 5 1 5 3 4 3 4 5 11 12 2 4 2 3 2 3 3 11 12 3 11 12 3 11 12 1 2 1 2 1 179.1302 -1.6822 2.4928 -178.3196 -15.0771 167.1537 161.4448 -16.3245 37.9152 -84.2969 159.5921 -4.8269 172.7712 -30.6656 151.5062 175.2156 -2.6125 -52.0763 70.0615 -172.6276 -173.4021 -51.2644 66.0465 66.97 -170.8922 -53.5813 -147.5334 33.3169 -23.8352 157.0152 92.4191 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.266033 0.000000 4.107376 2.428403 0.000000 4.672092 2.406713 2.382210 0.000000 2.421186 2.486428 2.527631 4.243920 0.000000 3.666464 2.842784 1.469885 3.723922 1.539215 0.000000 1.212279 1.420968 2.904396 3.730763 1.509102 2.552259 0.000000 3.572598 1.439853 1.304642 1.426629 2.825330 2.396226 2.484460 0.000000 2.623667 3.372850 3.458474 5.255858 1.111199 2.191113 2.146851 3.833996 0.000000 2.902572 3.001680 2.976337 4.612948 1.113273 2.189987 2.134152 3.282221 1.763629 0.000000 3.976560 3.332268 2.112586 4.178761 2.192677 1.115932 3.010091 2.951470 2.424476 3.086497 0.000000 4.556455 3.827042 2.084804 4.448708 2.186973 1.115626 3.480343 3.233021 2.648928 2.406117 1.788481 0.000000 2.497393 1.023349 3.319473 2.581057 3.421813 3.837835 2.112062 2.143852 4.208492 3.910406 4.217908 4.842860 0.000000 4.832202 2.657436 3.136580 1.014857 4.688949 4.416525 4.018473 2.070461 5.741016 4.889595 5.000013 5.105870 2.603418 0.000000 5.554966 3.305177 2.515344 1.020848 4.782792 3.973286 4.526138 2.056222 5.790388 5.112488 4.394203 4.514804 3.586613 1.675179 0.000000 3.3857308 1.8684520 1.2407673 -10.01137 -9.93373 -9.91673 -0.99145 -0.90837 -0.82372 -0.80970 -0.70893 -0.61366 -0.58495 -0.51724 -0.48990 -0.45432 -0.44699 -0.43535 -0.39091 -0.38073 -0.37233 -0.35606 -0.34426 -0.30647 -0.24115 -0.22064 -0.21005 -0.20113 -0.04981 0.00606 0.04906 0.07421 0.09890 0.10792 0.11404 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2.599613 2.482091 1.779767 0.000000 2.526582 1.024541 3.313490 2.562036 3.387986 3.749521 2.077580 2.141025 4.172364 3.835780 3.942158 4.806600 0.000000 4.763972 2.596406 3.240981 1.018398 4.662459 4.463572 3.939393 2.106446 5.708531 4.750828 4.914511 5.273662 2.469325 0.000000 5.597566 3.284202 2.534094 1.018655 4.749972 3.996739 4.514071 2.052211 5.798831 4.889890 4.406398 4.587428 3.563310 1.748122 0.000000 3.3990799 1.8594742 1.2486409 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.00D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -395.406743682099 -395.463234965950 -0.056491283851 -395.537584009381 -0.074349043431 -395.133146420419 0.404437588962 -395.579897862318 -0.446751441899 -395.613167058405 -0.033269196088 -395.615889599334 -0.002722540928 -395.615943277284 -0.000053677951 -395.615950969520 -0.000007692236 -395.615953558735 -0.000002589215 -395.615950140357 0.000003418378 -395.615950192802 -0.000000052446 -395.615950197625 -0.000000004823 -395.615950215112 -0.000000017487 -395.615950219587 -0.000000004475 -395.615950219647 -0.000000000060 -395.615950219653 -0.000000000005 -395.615950219656 -0.000000000003 -395.615950220 18 3.939726046081e+02 -1.665316099511e+03 5.052071928293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10935846. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.42682279e-01 -6.22377931e-02 -4.64970097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.065532070 -0.033356961 0.005059487 -0.013989757 0.019620916 0.000319908 -0.009436667 -0.003974891 0.001729071 0.011269784 0.010409169 -0.005995859 0.006986033 0.013412078 -0.005304943 -0.004451081 0.009103478 0.000939155 -0.054017955 0.010246940 -0.003667097 -0.004113336 -0.005163090 0.001254999 -0.002611858 -0.005056273 -0.000476178 -0.002275935 -0.003120810 0.002178608 -0.000505540 -0.001265003 -0.003255899 0.002776087 -0.004742459 0.004611874 0.002517347 0.000377800 0.000592084 0.002397682 -0.012090572 -0.003136439 -0.000076873 0.005599680 0.005151228 0.065532070 0.015038705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -395.624306062867 -395.624534995862 -0.000228932996 -395.624488794296 0.000046201567 -395.624542080998 -0.000053286703 -395.624543786888 -0.000001705889 -395.624524169416 0.000019617472 -395.624523997722 0.000000171693 -395.624524239649 -0.000000241927 -395.624524249175 -0.000000009526 -395.624524252177 -0.000000003002 -395.624524252494 -0.000000000317 -395.624524252509 -0.000000000015 -395.624524252510 -0.000000000001 -395.624524253 13 3.938300073616e+02 -1.665001738804e+03 5.051496489207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936245. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.748737 -14.048427 -14.024671 -13.978245 -10.016930 -10.014107 -9.930504 -9.913960 -0.964081 -0.911881 -0.828441 -0.809944 -0.704496 -0.609157 -0.593562 -0.523826 -0.502442 -0.466158 -0.442314 -0.428714 -0.387104 -0.376388 -0.365403 -0.354698 -0.340453 -0.306539 -0.243955 -0.214863 -0.210588 -0.199484 -0.052517 0.008950 0.041292 0.073234 0.095123 0.110463 0.114645 0.126567 0.142630 0.162579 0.173710 0.181176 0.207446 0.223354 0.246990 0.261327 0.274197 0.283131 0.298439 0.322025 0.346011 0.354607 0.361293 0.363504 0.394698 0.406231 0.436313 0.463689 0.470153 0.511154 0.514312 0.539152 0.583085 0.641649 0.655006 0.683927 0.741410 0.758697 0.773697 0.781980 0.806873 0.855674 0.884628 0.907241 0.921970 0.939912 1.020736 1.053043 1.089850 1.119439 1.148316 1.267274 1.307688 1.395442 1.457891 1.649124 22.350795 22.428428 22.552308 22.625015 31.418797 31.480673 31.538999 41.536509 29.117568 22.044353 22.046786 22.047439 15.958386 15.960018 15.958748 15.955692 2.392926 2.041968 2.078930 1.959615 1.641839 1.561691 1.746441 1.431940 1.528023 1.649116 1.143084 1.558537 1.505472 1.403395 1.519814 1.681268 1.561633 1.489542 1.954145 2.321813 1.898129 1.756695 2.092130 1.987438 1.343612 1.508430 1.478464 1.164693 1.240425 1.508322 1.786583 1.518829 1.433886 1.595075 1.566663 1.779561 1.358437 1.412822 1.415152 1.430298 1.165765 2.078868 1.837228 1.545060 1.701815 2.183978 2.338152 1.839103 2.026662 2.875680 2.546748 3.008248 2.521800 2.581943 2.478841 2.043268 2.080720 2.369482 2.376979 2.375571 2.672480 2.582242 2.790474 2.745112 2.828311 3.080727 3.123295 3.031807 2.707907 2.487988 2.605291 2.811335 2.671054 2.884395 3.231696 3.772223 3.904759 5.144089 57.402983 57.403659 57.404180 57.379317 80.073056 80.074816 80.070273 105.845470 3.938300073616D+02 PT289.200S 2018-01-17T10:30:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C H H H H H H H -0.193925 -0.423943 -0.058195 -0.605012 -0.488151 -0.462063 0.179036 0.160014 0.245365 0.249074 0.224923 0.230751 0.330593 0.291335 0.320198 0.00000 -10.01411 -9.93050 -9.91396 -0.96408 -0.91188 -0.82844 -0.80994 -0.70450 -0.60916 -0.59356 -0.52383 -0.50244 -0.46616 -0.44231 -0.42871 -0.38710 -0.37639 -0.36540 -0.35470 -0.34045 -0.30654 -0.24395 -0.21486 -0.21059 -0.19948 -0.05252 0.00895 0.04129 0.07323 0.09512 0.11046 0.11464 0.12657 0.14263 0.16258 0.17371 0.18118 0.20745 0.22335 0.24699 0.26133 0.27420 0.28313 0.29844 0.32202 0.34601 0.35461 0.36129 0.36350 0.39470 0.40623 0.43631 0.46369 0.47015 0.51115 0.51431 0.53915 0.58308 0.64165 0.65501 0.68393 0.74141 0.75870 0.77370 0.78198 0.80687 0.85567 0.88463 0.90724 0.92197 0.93991 1.02074 1.05304 1.08985 1.11944 1.14832 1.26727 1.30769 1.39544 1.45789 1.64912 22.35079 22.42843 22.55231 22.62502 31.41880 31.48067 31.53900 41.53651 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 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 -18.74874 -14.04843 -14.02467 -13.97824 -10.01693 -10.01411 -9.93050 -9.91396 -0.96408 -0.91188 -0.82844 -0.80994 -0.70450 -0.60916 -0.59356 -0.52383 -0.50244 -0.46616 -0.44231 -0.42871 -0.38710 -0.37639 -0.36540 -0.35470 -0.34045 -0.30654 -0.24395 -0.21486 -0.21059 -0.19948 -0.05252 0.00895 0.04129 0.07323 0.09512 0.11046 0.11464 0.12657 0.14263 0.16258 0.17371 0.18118 0.20745 0.22335 0.24699 0.26133 0.27420 0.28313 0.29844 0.32202 0.34601 0.35461 0.36129 0.36350 0.39470 0.40623 0.43631 0.46369 0.47015 0.51115 0.51431 0.53915 0.58308 0.64165 0.65501 0.68393 0.74141 0.75870 0.77370 0.78198 0.80687 0.85567 0.88463 0.90724 0.92197 0.93991 1.02074 1.05304 1.08985 1.11944 1.14832 1.26727 1.30769 1.39544 1.45789 1.64912 22.35079 22.42843 22.55231 22.62502 31.41880 31.48067 31.53900 41.53651 0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.10044 0.05594 -0.03759 -0.01436 0.02433 -0.01370 0.02838 -0.00796 0.00549 0.02416 0.01974 -0.01749 0.03170 0.01330 -0.02847 -0.03209 -0.02095 0.00180 0.00010 -0.00121 0.00250 0.00020 -0.00052 0.00214 -0.00246 0.00390 0.01319 0.01796 0.01002 0.00833 0.02265 0.02190 -0.00069 -0.01569 0.00646 -0.03067 0.02216 0.02005 -0.01230 -0.00161 -0.01079 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13254 0.85917 0.97665 0.85129 1.11403 1.23425 1.02380 0.28751 0.37894 0.37532 1.15918 0.83111 0.83122 0.70340 0.96923 0.99407 1.15635 0.07983 0.21716 0.47098 1.15973 0.83045 0.87951 0.71974 1.04528 0.93706 0.94602 0.23210 0.01857 0.30035 1.15909 0.83135 0.82067 0.73956 0.95976 0.99268 1.19416 0.21055 0.20400 0.52311 1.17424 0.81423 0.72725 0.63625 0.92004 0.85220 0.91949 0.14971 0.10037 0.19339 1.17433 0.81429 0.73215 0.64771 0.79415 0.91074 0.93014 0.08652 0.17350 0.19766 1.17461 0.81413 0.79576 0.23509 0.83126 0.90562 0.72248 0.05042 0.13473 0.16095 1.17444 0.81454 0.78445 0.17214 0.81207 0.89538 0.82146 0.08559 0.04961 0.18045 0.50715 0.24868 0.50575 0.24686 0.51042 0.27057 0.51528 0.24838 0.48733 0.18771 0.49342 0.20017 0.48727 0.17774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C H H H H H H H -0.233504 -0.412527 -0.068808 -0.634913 -0.487159 -0.461185 0.174950 0.209864 0.244179 0.247390 0.219011 0.236341 0.324957 0.306412 0.334992 0.00000 -1.08212567e+00 -3.64598449e-01 -2.45378933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7505 -0.9267 -0.6237 2.9687 -52.6732 -42.0244 -47.2875 12.8337 1.2083 1.1667 -5.3449 5.3040 0.0409 12.8337 1.2083 1.1667 -44.5594 -12.5875 -0.7922 -5.2586 -0.8822 -5.7657 5.0296 0.6864 -1.7341 -4.2486 -651.4464 -365.4988 -69.8837 62.8176 20.0281 19.2459 1.7503 7.3696 0.7745 -191.6423 -132.3982 -80.8734 11.8114 11.1745 -4.3525 0 -395.6245243 5.585E-9 4.677E-4 -3.9737824,3.9433866,0.0303958,9.5415707,0.8983413,0.8674478 C01 [X(C4H7N3O1)] -1.0821257 -0.3645984 -0.2453789 @ -0.001397717 0.000774420 0.000003188 -0.001053133 -0.000303098 -0.000092737 0.000202589 -0.000175007 0.000090922 0.000152444 0.000240444 -0.000013413 -0.000181211 -0.000375879 0.000171810 -0.000283189 -0.000144637 0.000007020 0.002301498 -0.000304128 -0.000184796 -0.000173331 0.000124702 0.000072230 0.000052913 -0.000011070 -0.000063416 -0.000002807 0.000027960 -0.000026068 -0.000039607 0.000075239 0.000026293 -0.000015121 -0.000084955 -0.000029028 0.000234734 0.000040648 -0.000002207 0.000050364 0.000131819 0.000110075 0.000151573 -0.000016459 -0.000069873 106.06230000000001 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242426 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.06230000000001 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22063.inp" -scrdir="/scratch/" chk=000242426-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 000242426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 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 (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| 0.002344 0.000473 0.013166 0.004210 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.662200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.3975330230 94 220 94 30 30 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.324157 0.000000 4.198085 2.422917 0.000000 4.684086 2.368327 2.362154 0.000000 2.480242 2.451196 2.528256 4.161575 0.000000 3.687107 2.762910 1.486120 3.682750 1.550771 0.000000 1.262231 1.403321 2.943338 3.679833 1.527286 2.538763 0.000000 3.638642 1.432102 1.308449 1.393676 2.792828 2.366929 2.488674 0.000000 2.635144 3.337819 3.487356 5.209388 1.102376 2.217329 2.144412 3.827529 0.000000 3.000809 2.915365 2.841457 4.351301 1.108597 2.186943 2.144543 3.111464 1.785606 0.000000 3.850685 3.092373 2.131675 4.092373 2.189912 1.111459 2.868626 2.847976 2.506405 3.100044 0.000000 4.586218 3.799966 2.106701 4.455496 2.188624 1.103055 3.489234 3.246177 2.599612 2.482091 1.779767 0.000000 2.526582 1.024542 3.313490 2.562036 3.387986 3.749521 2.077580 2.141025 4.172364 3.835781 3.942158 4.806600 0.000000 4.763972 2.596406 3.240981 1.018398 4.662459 4.463572 3.939393 2.106446 5.708530 4.750828 4.914511 5.273662 2.469324 0.000000 5.597567 3.284202 2.534094 1.018656 4.749972 3.996739 4.514071 2.052211 5.798831 4.889890 4.406398 4.587429 3.563310 1.748123 0.000000 C4H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.06230000000001 AuxInfo=1/0/N:5,6,7,8,4,3,2,1/CRV:3.3,4.3,6.2,8.1/rA:15O1NN2NCCC3C3HHHHHHH/rB:;;;;s3s5;s1s2s5;s2s3s4;s5;s5;s6;s6;s2;s4;s4;/rC:;;;;;;;;;;;;;;; 3.3990791 1.8594740 1.2486407 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= 1953 NPrTT= 10059 LenC2= 1911 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.00D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -395.411524170933 -395.461717321969 -0.050193151036 -395.533148128903 -0.071430806934 -395.128738697181 0.404409431721 -395.592577489386 -0.463838792204 -395.618049488072 -0.025471998686 -395.624290812702 -0.006241324630 -395.624486530194 -0.000195717492 -395.624509190397 -0.000022660202 -395.624510837209 -0.000001646813 -395.624533071722 -0.000022234513 -395.624533079645 -0.000000007923 -395.624533098730 -0.000000019085 -395.624533116361 -0.000000017632 -395.624533119162 -0.000000002801 -395.624533119233 -0.000000000071 -395.624533119254 -0.000000000020 -395.624533119254 0.000000000000 -395.624533119 18 3.938299412347e+02 -1.665001625880e+03 5.051496185025e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936401. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930093. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.27D+02 8.05D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 5.96D+01 2.25D+00. 45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 2.12D-01 5.27D-02. 45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 1.64D-04 1.77D-03. 28 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 1.81D-08 1.73D-05. 3 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 1.86D-12 2.36D-07. 1 vectors produced by pass 6 Test12= 4.00D-15 2.08D-09 XBig12= 3.91D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.051 -2.249 74.264 0.841 0.180 40.017 146.501 6.124 145.022 3.763 1.909 61.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT265S 2018-01-17T10:31:29.000+01:00 -18.74874 -14.04842 -14.02467 -13.97825 -10.01693 -10.01411 -9.93051 -9.91397 -0.96408 -0.91188 -0.82844 -0.80994 -0.70450 -0.60916 -0.59356 -0.52383 -0.50244 -0.46616 -0.44232 -0.42872 -0.38710 -0.37639 -0.36540 -0.35470 -0.34045 -0.30654 -0.24395 -0.21486 -0.21059 -0.19948 -0.05252 0.00895 0.04129 0.07323 0.09512 0.11046 0.11464 0.12656 0.14263 0.16258 0.17371 0.18117 0.20744 0.22336 0.24698 0.26132 0.27419 0.28313 0.29843 0.32203 0.34600 0.35458 0.36128 0.36351 0.39470 0.40621 0.43631 0.46369 0.47015 0.51115 0.51430 0.53915 0.58307 0.64165 0.65500 0.68393 0.74140 0.75869 0.77368 0.78197 0.80686 0.85568 0.88463 0.90724 0.92197 0.93992 1.02074 1.05305 1.08985 1.11944 1.14832 1.26727 1.30768 1.39543 1.45788 1.64912 22.35079 22.42842 22.55230 22.62501 31.41880 31.48068 31.53900 41.53651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C H H H H H H H -0.233488 -0.412575 -0.068776 -0.634902 -0.487245 -0.461165 0.174977 0.209825 0.244193 0.247425 0.219022 0.236350 0.324958 0.306414 0.334989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N N C C C C -0.233488 -0.087617 -0.068776 0.006501 0.004373 -0.005793 0.174977 0.209825 0.00000 1.10689155e+00 -2.59832863e-01 2.67046436e-01 8.20505666e+01 -2.24901716e+00 7.42643858e+01 8.40988729e-01 1.79724837e-01 4.00170178e+01 -0.0013 -0.0013 -0.0010 7.4241 11.5656 18.5174 135.1717 158.4120 258.3156 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 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 135.1511 158.4080 258.3149 329.3991 364.4548 446.9823 477.7209 490.8899 550.6171 561.9122 648.3258 668.3348 705.7572 774.3904 866.3901 927.7267 968.6712 1013.5351 1050.4111 1152.0979 1167.3005 1225.0452 1282.4339 1288.5035 1303.9671 1356.7590 1427.1226 1436.8264 1473.3237 1605.4155 1642.6563 1671.4840 2956.4936 2994.2759 3060.5327 3089.7149 3511.8620 3533.8394 3680.9275 5.2881 2.7355 2.6073 3.8629 1.0613 2.8382 4.3967 5.2425 1.3175 2.1542 2.0328 4.7348 2.4626 2.4365 3.7957 2.7579 2.4987 1.9207 2.0656 2.4998 1.2366 1.5286 1.7881 2.0464 1.5243 1.6582 2.7554 1.0936 1.0917 1.3292 5.0699 5.0988 1.0703 1.0647 1.0936 1.0964 1.0769 1.0454 1.1031 0.0569 0.0404 0.1025 0.2469 0.0831 0.3341 0.5912 0.7443 0.2353 0.4008 0.5034 1.2461 0.7227 0.8609 1.6787 1.3985 1.3814 1.1625 1.3428 1.9549 0.9928 1.3516 1.7327 2.0018 1.5271 1.7985 3.3064 1.3302 1.3962 2.0185 8.0602 8.3932 5.5121 5.6241 6.0353 6.1668 7.8250 7.6917 8.8062 8.4009 1.0261 11.1995 3.0773 108.2922 9.0234 18.1736 14.5925 164.8337 87.0239 53.3805 13.1850 76.3714 3.4175 13.8050 7.1457 8.6269 19.1931 4.4714 2.6278 11.9078 83.9787 118.8585 3.5545 2.8037 53.9961 159.8306 14.6140 3.4849 128.8820 254.3448 428.9333 56.4156 15.3419 34.5224 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