Gaussian 09 GINC-KIMIK2133 CBGUSER 000069592 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 101.4912 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10343.inp" -scrdir="/scratch/" chk=000069592.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069592 1 2 3 4 5 6 7 8 9 10 11 12 35 16 14 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 5 5 6 6 6 5 3 12 4 5 6 7 8 9 10 11 1.7709 1.3955 0.9721 1.2983 1.5103 1.5097 1.0931 1.0924 1.0939 1.0939 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 3 3 5 1 1 1 4 4 7 4 4 4 9 9 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 4 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 101.6076 111.5082 125.0767 117.7595 117.1491 107.8893 108.5269 109.5875 109.7669 111.3836 109.6259 110.3357 110.3891 110.2786 107.8367 110.1664 107.7689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 3 3 3 6 6 6 3 3 3 5 5 5 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 6 1 7 8 1 7 8 9 10 11 9 10 11 179.9946 178.5703 0.0062 -88.9793 29.1067 150.7083 89.5927 -152.3213 -30.7197 -60.7697 -179.8643 61.1612 120.5509 1.4563 -117.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1329 LenP2D= 4875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00583 0.01086 0.01536 0.05156 0.06288 0.07139 0.07302 0.07524 0.15257 0.15831 0.15979 0.16014 0.16128 0.16752 0.20058 0.22141 0.25376 0.25590 0.32019 0.33420 0.34205 0.34334 0.34363 0.34491 0.35090 0.36113 0.50415 0.53045 0.72020 RFO step: Lambda=-1.39523113D-07. 1 2 3 0.00233425 0.00000464 0.00000000 0.00000448 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.61961 2.76723 1.87466 2.49535 2.82987 2.85086 2.07499 2.07856 2.08941 2.08035 2.08783 1.78555 1.92321 1.98299 2.18750 2.11268 1.92404 1.84688 1.80853 1.95465 1.96725 1.95284 1.92631 1.93722 1.92463 1.91650 1.85659 1.90076 -3.13937 -3.12045 0.01494 -2.00009 0.05123 2.27174 1.14741 -3.08445 -0.86395 -1.04693 3.10729 0.99931 2.08803 -0.04094 -2.14892 -0.00005 -0.00008 0.00003 -0.00002 -0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00011 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00011 -0.00009 0.00001 -0.00006 0.00007 0.00005 0.00003 0.00002 0.00000 0.00003 0.00002 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00010 0.00001 0.00004 0.00002 -0.00008 -0.00008 -0.00001 -0.00006 -0.00004 0.00003 0.00009 -0.00001 0.00047 -0.00049 -0.00020 0.00029 0.00038 0.00023 0.00002 0.00011 -0.00004 -0.00050 -0.00049 -0.00042 -0.00020 -0.00019 -0.00012 -0.00033 -0.00031 0.00005 -0.00013 -0.00015 0.00004 -0.00003 0.00012 -0.00006 0.00004 -0.00001 0.00010 0.00010 -0.00031 0.00042 -0.00010 0.00018 0.00012 0.00009 -0.00018 -0.00010 -0.00006 -0.00019 -0.00028 -0.00006 0.00010 0.00027 0.00019 -0.00026 0.00046 0.00142 -0.00002 0.00013 -0.00018 -0.00093 -0.00078 -0.00110 -0.00501 -0.00481 -0.00483 -0.00398 -0.00379 -0.00380 -0.00044 -0.00040 0.00007 -0.00019 -0.00009 0.00009 0.00000 0.00014 -0.00006 0.00008 0.00001 0.00015 0.00012 -0.00032 0.00042 -0.00010 0.00028 0.00013 0.00012 -0.00016 -0.00017 -0.00014 -0.00020 -0.00034 -0.00010 0.00013 0.00036 0.00019 0.00021 -0.00003 0.00121 0.00027 0.00052 0.00005 -0.00091 -0.00066 -0.00114 -0.00551 -0.00530 -0.00525 -0.00419 -0.00398 -0.00392 3.61918 2.76682 1.87473 2.49516 2.82979 2.85095 2.07499 2.07871 2.08935 2.08043 2.08784 1.78569 1.92332 1.98267 2.18792 2.11258 1.92432 1.84701 1.80865 1.95449 1.96707 1.95269 1.92611 1.93688 1.92454 1.91662 1.85695 1.90094 -3.13916 -3.12047 0.01615 -1.99982 0.05175 2.27178 1.14650 -3.08512 -0.86509 -1.05244 3.10198 0.99406 2.08385 -0.04492 -2.15284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000034 0.007437 0.002334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.220055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 5 5 6 6 6 5 3 12 4 5 6 7 8 9 10 11 1.9154 1.4644 0.992 1.3205 1.4975 1.5086 1.098 1.0999 1.1057 1.1009 1.1048 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 3 2 3 3 5 1 1 1 4 4 7 4 4 4 9 9 10 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 4 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 102.3044 110.1917 113.617 125.3344 121.0476 110.2396 105.8182 103.621 111.9931 112.7149 111.8892 110.3693 110.9944 110.2734 109.8071 106.3747 108.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 12 2 2 3 3 3 6 6 6 3 3 3 5 5 2 3 3 4 4 4 4 4 4 4 4 4 4 4 3 4 4 5 5 5 5 5 5 6 6 6 6 6 4 5 6 1 7 8 1 7 8 9 10 11 9 10 -179.8728 -178.7885 0.8561 -114.5966 2.9354 130.1609 65.7418 -176.7262 -49.5007 -59.9845 178.0344 57.2562 119.6354 -2.3457 -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 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.528403 0.000000 3.427493 1.395514 0.000000 2.657142 2.227474 1.298319 0.000000 1.770922 3.686880 2.494073 1.510314 0.000000 3.483928 2.513400 2.406377 1.509694 2.577032 0.000000 2.358227 4.021142 2.678362 2.143032 1.093102 3.451015 0.000000 2.372021 4.359016 3.331098 2.162726 1.092364 2.690135 1.786126 0.000000 4.480655 2.493708 2.728380 2.150296 3.303198 1.093946 3.998681 3.304705 0.000000 3.394209 3.599488 3.309869 2.150966 2.599744 1.093944 3.595338 2.308275 1.768206 0.000000 3.722048 2.498609 2.730178 2.149715 3.283352 1.094128 4.192747 3.547430 1.794186 1.767591 0.000000 5.113191 0.972105 1.854282 2.989843 4.338188 3.476781 4.485145 5.110172 3.416126 4.556106 3.420895 0.000000 5.9713585 1.5149365 1.3858673 -9.89208 -9.17468 -7.00047 -6.98638 -6.98608 -1.02525 -0.82721 -0.78480 -0.66588 -0.62599 -0.52198 -0.45576 -0.43072 -0.41902 -0.40485 -0.37720 -0.36194 -0.34215 -0.33541 -0.26237 -0.25620 -0.22514 -0.22279 -0.05585 0.02808 0.03833 0.07645 0.11103 0.12718 0.13896 0.15202 0.16656 0.18631 0.22305 0.22961 0.24320 0.29169 0.29969 0.32110 0.36493 0.37777 0.42466 0.45672 0.47765 0.53036 0.56240 0.59579 0.61020 0.62933 0.65350 0.68443 0.72242 0.74745 0.85359 0.86327 0.91828 0.99356 1.01210 1.06963 1.09640 1.12808 1.15336 1.31626 1.33964 1.59771 5.89918 5.90404 5.91003 8.66689 22.41391 22.58697 22.63805 31.45355 41.43861 217.54778 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 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 -100.69389 -18.81314 -14.05013 -9.95984 -9.94878 -9.89208 -9.17468 -7.00047 -6.98638 -6.98608 -1.02525 -0.82721 -0.78480 -0.66588 -0.62599 -0.52198 -0.45576 -0.43072 -0.41902 -0.40485 -0.37720 -0.36194 -0.34215 -0.33541 -0.26237 -0.25620 -0.22514 -0.22279 -0.05585 0.02808 0.03833 0.07645 0.11103 0.12718 0.13896 0.15202 0.16656 0.18631 0.22305 0.22961 0.24320 0.29169 0.29969 0.32110 0.36493 0.37777 0.42466 0.45672 0.47765 0.53036 0.56240 0.59579 0.61020 0.62933 0.65350 0.68443 0.72242 0.74745 0.85359 0.86327 0.91828 0.99356 1.01210 1.06963 1.09640 1.12808 1.15336 1.31626 1.33964 1.59771 5.89918 5.90404 5.91003 8.66689 22.41391 22.58697 22.63805 31.45355 41.43861 217.54778 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00143 0.00002 0.00004 0.00023 0.01580 0.02420 -0.01128 0.01714 -0.00513 0.00098 -0.00013 0.00623 -0.00489 -0.00611 0.00121 0.00034 -0.00083 0.00009 -0.00013 0.00052 0.00122 0.00609 -0.00562 0.00578 -0.00332 0.00392 -0.00103 0.00346 -0.00061 -0.00183 -0.00206 -0.00037 0.00147 -0.00193 -0.00031 0.00107 0.00074 0.00253 -0.00145 -0.00020 -0.00997 -0.00445 -0.01171 -0.00470 0.01455 -0.00749 0.00181 -0.00119 0.00419 -0.00367 0.00312 0.00526 0.00599 -0.00529 -0.00896 0.01748 0.00375 -0.00595 -0.00323 -0.00073 -0.00435 -0.00309 -0.00058 -0.00021 0.00127 0.00408 0.11082 -0.00080 0.00009 0.00023 0.00006 0.00005 -1.51547 0.67118 0.00000 0.00000 0.00001 0.00002 0.00000 -0.32925 -0.00406 0.00005 0.00011 0.00068 0.04740 0.07272 -0.03396 0.05165 -0.01550 0.00297 -0.00038 0.01887 -0.01482 -0.01859 0.00369 0.00105 -0.00253 0.00024 -0.00036 0.00157 0.00368 0.01861 -0.01739 0.01787 -0.01004 0.01162 -0.00310 0.01056 -0.00184 -0.00546 -0.00618 -0.00105 0.00395 -0.00569 -0.00060 0.00327 0.00197 0.00755 -0.00408 -0.00061 -0.02914 -0.01312 -0.03409 -0.01377 0.04213 -0.02151 0.00555 -0.00327 0.01205 -0.01042 0.00908 0.01480 0.01694 -0.01486 -0.02596 0.05005 0.01086 -0.01726 -0.00946 -0.00187 -0.01240 -0.00890 -0.00163 -0.00078 0.00482 0.01552 0.45590 -0.00272 0.00036 0.00082 0.00017 0.00010 1.83772 0.01160 0.00001 -0.00001 -0.00007 -0.00017 -0.00003 0.53691 0.00695 -0.00007 -0.00019 -0.00143 -0.10503 -0.16211 0.07647 -0.11676 0.03527 -0.00684 0.00077 -0.04351 0.03439 0.04361 -0.00878 -0.00248 0.00595 -0.00020 0.00068 -0.00355 -0.00851 -0.04465 0.04376 -0.04468 0.02317 -0.02451 0.00687 -0.02511 0.00432 0.01185 0.01372 0.00180 -0.00434 0.01178 -0.00180 -0.00792 -0.00187 -0.01646 0.00658 0.00152 0.05756 0.02691 0.06594 0.02752 -0.07944 0.03864 -0.01355 0.00442 -0.02168 0.01750 -0.01755 -0.02325 -0.02762 0.02328 0.04889 -0.08819 -0.02046 0.03258 0.01886 0.00094 0.02116 0.01619 0.00256 0.00349 -0.02237 -0.07200 -2.62096 0.02096 -0.00325 -0.00661 -0.00153 -0.00099 -1.37391 -0.00297 -0.00003 0.00002 0.00018 0.00041 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22405 0.97372 1.01223 1.08337 0.91948 1.79665 1.80228 1.78969 0.22808 0.22744 0.22825 0.84296 0.91685 0.75937 0.83924 0.94136 0.66355 1.13244 0.85929 0.96195 0.92431 0.96706 1.16299 1.28479 0.24098 0.35954 0.50432 1.16005 0.82999 0.91978 0.77361 0.79071 1.14807 0.87559 0.00445 0.28369 0.24575 1.17441 0.81419 0.77158 0.29224 0.87675 0.87737 0.80041 -0.06852 0.04042 0.19994 1.17428 0.81414 0.72817 0.82530 0.84194 0.98975 0.84076 0.10139 0.30039 0.11245 1.17416 0.81432 0.72931 0.68906 0.94113 0.87070 0.93699 0.19019 0.16000 0.23376 0.51050 0.20267 0.51236 0.21166 0.50812 0.24068 0.51496 0.26949 0.50768 0.23299 0.49270 0.12749 -1.2637 0.7859 -1.2577 1.9485 -41.8765 -41.5796 -42.0447 4.3604 -3.4148 -0.9664 -0.0429 0.2540 -0.2111 4.3604 -3.4148 -0.9664 -74.0620 1.4927 -11.7041 -21.5704 -11.7011 -7.1138 -13.2925 -0.0474 -3.7252 2.2024 -733.5180 -211.6057 -117.0742 63.6973 -32.0396 28.3010 -0.9365 -24.7247 4.0882 -138.6472 -140.1808 -53.0709 -7.4237 -13.4360 3.6540 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.846900 0.000000 3.706092 1.464353 0.000000 2.809970 2.285354 1.320481 0.000000 1.915418 3.664264 2.360209 1.497504 0.000000 3.409494 2.702311 2.514718 1.508608 2.617007 0.000000 2.453796 3.900684 2.445918 2.163280 1.098037 3.543081 0.000000 2.423009 4.361605 3.175736 2.173579 1.099929 2.878937 1.821008 0.000000 4.429300 2.688929 2.859752 2.158603 3.337965 1.105666 4.171236 3.412745 0.000000 3.112143 3.787805 3.397241 2.162837 2.687916 1.100874 3.760570 2.647917 1.805360 0.000000 3.748640 2.665175 2.841923 2.156760 3.356927 1.104830 4.208204 3.818430 1.769721 1.794641 0.000000 5.501371 0.992030 1.935872 3.069403 4.293124 3.681107 4.301093 5.051101 3.641305 4.755657 3.612971 0.000000 6.0938516 1.3831412 1.2652024 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 6698 LenC2= 1321 LenP2D= 4816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -707.388499169187 -707.414881713827 -0.026382544640 -707.473864454552 -0.058982740725 -707.476052344210 -0.002187889658 -707.486718019440 -0.010665675230 -707.486802657106 -0.000084637667 -707.486819519122 -0.000016862015 -707.486828649072 -0.000009129950 -707.486922534521 -0.000093885449 -707.486922583520 -0.000000048999 -707.486922559497 0.000000024023 -707.486922607255 -0.000000047758 -707.486922611063 -0.000000003809 -707.486922611584 -0.000000000520 -707.486922611594 -0.000000000010 -707.486922611596 -0.000000000002 -707.486922612 16 7.055196476233e+02 -2.245352922808e+03 5.459205367399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192028. IVT= 38894 IEndB= 38894 NGot= 4160749568 MDV= 4155460255 LenX= 4155460255 LenY= 4155453414 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97177751e-01 3.09204005e-01 -4.94827692e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 8 7 6 6 6 1 1 1 1 1 1 0.034223359 -0.007873172 0.036131493 -0.023092361 0.016792199 0.011845142 0.035795517 -0.036724502 -0.022516218 -0.002877323 0.037651838 0.001356711 -0.039442317 -0.011835627 -0.028829801 0.015194724 0.007686476 -0.001434632 0.003630932 -0.004635463 -0.003187922 0.000110672 0.003962591 -0.000361190 -0.008198638 0.001533220 0.000501840 0.004608612 0.004501451 0.000017259 -0.006748219 0.001509187 0.004587273 -0.013204960 -0.012568198 0.001890045 0.039442317 0.017837804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.505561107784 -707.505574553838 -0.000013446054 -707.505574409506 0.000000144331 -707.505574617205 -0.000000207699 -707.505574625070 -0.000000007865 -707.505574626975 -0.000000001906 -707.505574627356 -0.000000000380 -707.505574627381 -0.000000000025 -707.505574627374 0.000000000007 -707.505574627 9 7.050758416330e+02 -2.227999000820e+03 5.375813041047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192028. IVT= 38894 IEndB= 38894 NGot= 4160749568 MDV= 4155460255 LenX= 4155460255 LenY= 4155453414 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= 3240 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 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 -100.687380 -18.811621 -14.062272 -9.966741 -9.962330 -9.905469 -9.165822 -6.991748 -6.978046 -6.977697 -0.992282 -0.822644 -0.756796 -0.669735 -0.634731 -0.510309 -0.459312 -0.423551 -0.414240 -0.389272 -0.369781 -0.358726 -0.345399 -0.334579 -0.257572 -0.253055 -0.242909 -0.229449 -0.078042 -0.010697 0.019062 0.064445 0.099996 0.122466 0.127224 0.156094 0.161212 0.177968 0.201053 0.228608 0.245335 0.277292 0.288474 0.316920 0.361502 0.373941 0.426789 0.453383 0.466044 0.534381 0.550629 0.572614 0.597651 0.631562 0.653253 0.659850 0.724501 0.737215 0.840140 0.860115 0.903660 0.960926 1.009195 1.068703 1.089251 1.125828 1.151113 1.257851 1.336526 1.553806 5.905455 5.907929 5.924006 8.646428 22.389501 22.580773 22.620986 31.443372 41.420643 217.515559 137.017178 29.118504 22.048117 15.957282 15.955813 15.955934 21.398577 20.479880 20.497609 20.498056 2.483781 2.067879 2.624009 1.724725 1.958663 1.838530 1.385320 1.611592 1.246281 1.426203 1.673676 1.705363 1.237779 1.731114 2.318515 2.315466 2.141743 2.120330 2.282981 2.227985 2.371625 1.929970 1.196545 1.282686 1.187333 1.267536 1.179367 1.126618 1.053502 1.320783 1.294939 1.298823 1.437219 1.425610 1.675372 2.028248 2.727739 2.285276 1.952689 2.824482 2.272573 2.602109 2.593984 2.840704 2.635888 2.526405 3.168050 3.065716 3.048688 3.130189 3.024076 3.145910 2.880119 2.752447 2.754046 2.663511 2.520481 2.665873 4.060637 4.706282 16.520722 16.521164 16.567225 34.747040 57.418789 57.392718 57.379721 80.065940 105.853425 561.690061 7.050758416330D+02 PT280.600S Sat Jun 3 10:53:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C H H H H H H 0.007608 -0.397669 -0.031687 0.221226 -0.728566 -0.739613 0.286826 0.275984 0.251199 0.215550 0.259335 0.379808 0.00000 -9.90547 -9.16582 -6.99175 -6.97805 -6.97770 -0.99228 -0.82264 -0.75680 -0.66973 -0.63473 -0.51031 -0.45931 -0.42355 -0.41424 -0.38927 -0.36978 -0.35873 -0.34540 -0.33458 -0.25757 -0.25306 -0.24291 -0.22945 -0.07804 -0.01070 0.01906 0.06444 0.10000 0.12247 0.12722 0.15609 0.16121 0.17797 0.20105 0.22861 0.24534 0.27729 0.28847 0.31692 0.36150 0.37394 0.42679 0.45338 0.46604 0.53438 0.55063 0.57261 0.59765 0.63156 0.65325 0.65985 0.72450 0.73721 0.84014 0.86011 0.90366 0.96093 1.00920 1.06870 1.08925 1.12583 1.15111 1.25785 1.33653 1.55381 5.90546 5.90793 5.92401 8.64643 22.38950 22.58077 22.62099 31.44337 41.42064 217.51556 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 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 -100.68738 -18.81162 -14.06227 -9.96674 -9.96233 -9.90547 -9.16582 -6.99175 -6.97805 -6.97770 -0.99228 -0.82264 -0.75680 -0.66973 -0.63473 -0.51031 -0.45931 -0.42355 -0.41424 -0.38927 -0.36978 -0.35873 -0.34540 -0.33458 -0.25757 -0.25306 -0.24291 -0.22945 -0.07804 -0.01070 0.01906 0.06444 0.10000 0.12247 0.12722 0.15609 0.16121 0.17797 0.20105 0.22861 0.24534 0.27729 0.28847 0.31692 0.36150 0.37394 0.42679 0.45338 0.46604 0.53438 0.55063 0.57261 0.59765 0.63156 0.65325 0.65985 0.72450 0.73721 0.84014 0.86011 0.90366 0.96093 1.00920 1.06870 1.08925 1.12583 1.15111 1.25785 1.33653 1.55381 5.90546 5.90793 5.92401 8.64643 22.38950 22.58077 22.62099 31.44337 41.42064 217.51556 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00115 0.00001 0.00003 0.00021 0.00707 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22403 0.97407 1.01247 1.08220 0.92966 1.79283 1.80290 1.79136 0.22882 0.22790 0.22875 0.78871 0.91880 0.77247 0.81109 0.98845 0.75537 1.13253 0.85925 0.96507 0.93784 0.94672 1.14583 1.28259 0.26089 0.37353 0.51875 1.16030 0.82973 0.93726 0.80870 0.75899 1.10766 0.87345 0.03960 0.27748 0.26809 1.17448 0.81417 0.78048 0.28632 0.86783 0.87663 0.79047 -0.08615 0.01651 0.18715 1.17444 0.81408 0.73199 0.84239 0.80503 0.99088 0.80090 0.09992 0.28333 0.14657 1.17418 0.81437 0.72668 0.70153 0.94348 0.86598 0.92996 0.20165 0.15308 0.21764 0.50654 0.20505 0.50799 0.21826 0.50281 0.24760 0.50818 0.25542 0.50211 0.23706 0.48391 0.14114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C H H H H H H -0.073724 -0.423007 -0.061247 0.292123 -0.689529 -0.728564 0.288419 0.273743 0.249585 0.236405 0.260837 0.374957 0.00000 -6.72680034e-01 1.64592500e-01 -5.44101645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7098 0.4184 -1.3830 2.2385 -44.2243 -40.1848 -42.3152 3.2498 -3.1278 -0.4296 -1.9828 2.0566 -0.0738 3.2498 -3.1278 -0.4296 -83.3401 -15.1186 -8.7491 -25.4909 -19.5818 -7.5450 -14.8625 -3.7629 -2.8284 1.2266 -824.7171 -207.1523 -118.0805 22.2125 -31.4801 -13.1217 -17.4363 -33.7183 -15.1956 -148.0709 -154.4307 -54.5293 -7.5512 -14.7132 -8.6326 0 -707.5055746 5.52E-9 4.182E-5 -1.4741986,1.529053,-0.0548544,2.4161463,-2.3254619,-0.3193751 C01 [X(C3H6Cl1N1O1)] -0.67268 0.1645925 -0.5441016 @ -0.000031532 0.000016013 -0.000023322 0.000082615 0.000012771 -0.000044022 0.000037161 -0.000043097 0.000067558 -0.000076907 0.000077271 -0.000062558 -0.000026900 -0.000056453 0.000096440 0.000040945 0.000028606 0.000037601 -0.000000033 0.000018693 0.000042015 0.000013739 0.000025065 -0.000010465 0.000016558 -0.000023564 -0.000044754 0.000003956 -0.000019136 -0.000019129 -0.000048893 0.000000198 -0.000031925 -0.000010709 -0.000036368 -0.000007438 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069592 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 101.4912 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5014.inp" -scrdir="/scratch/" chk=000069592-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 000069592 1 2 3 4 5 6 7 8 9 10 11 12 35 16 14 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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| 0.000096 0.000047 0.158149 0.049623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.590525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 277.8362806138 80 180 80 28 28 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 0.000000 4.846900 0.000000 3.706092 1.464353 0.000000 2.809970 2.285354 1.320480 0.000000 1.915417 3.664265 2.360209 1.497505 0.000000 3.409494 2.702310 2.514718 1.508608 2.617007 0.000000 2.453797 3.900684 2.445918 2.163280 1.098037 3.543082 0.000000 2.423010 4.361606 3.175736 2.173580 1.099930 2.878938 1.821008 0.000000 4.429300 2.688928 2.859752 2.158602 3.337965 1.105666 4.171236 3.412746 0.000000 3.112143 3.787805 3.397241 2.162837 2.687916 1.100874 3.760570 2.647917 1.805361 0.000000 3.748640 2.665176 2.841923 2.156760 3.356928 1.104830 4.208205 3.818431 1.769721 1.794641 0.000000 5.501371 0.992030 1.935872 3.069403 4.293124 3.681106 4.301094 5.051102 3.641305 4.755657 3.612971 0.000000 C3H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 101.4912 AuxInfo=1/0/N:6,5,4,1,3,2/CRV:3.3,5.2/rA:12ClON2C3CCHHHHHH/rB:;s2;s3;s1s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;; 6.0938520 1.3831412 1.2652025 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= 1378 NPrTT= 6698 LenC2= 1321 LenP2D= 4816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.96D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -707.410521359463 -707.423338654067 -0.012817294604 -707.481048519332 -0.057709865265 -707.486098348411 -0.005049829079 -707.505064556988 -0.018966208578 -707.505525869352 -0.000461312363 -707.505537656431 -0.000011787080 -707.505563866111 -0.000026209679 -707.505564251825 -0.000000385714 -707.505585337226 -0.000021085402 -707.505585395273 -0.000000058046 -707.505585344219 0.000000051054 -707.505585407780 -0.000000063561 -707.505585408890 -0.000000001110 -707.505585409003 -0.000000000112 -707.505585409009 -0.000000000007 -707.505585409006 0.000000000003 -707.505585409 17 7.050758409612e+02 -2.227999013647e+03 5.375813066633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 402653184 MDV= 397363899 LenX= 397363899 LenY= 397357058 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6161024. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.73D-15 2.56D-09 XBig12= 1.63D+02 1.03D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.73D-15 2.56D-09 XBig12= 4.68D+01 1.70D+00. 36 vectors produced by pass 2 Test12= 3.73D-15 2.56D-09 XBig12= 2.33D-01 8.93D-02. 36 vectors produced by pass 3 Test12= 3.73D-15 2.56D-09 XBig12= 7.16D-05 1.43D-03. 22 vectors produced by pass 4 Test12= 3.73D-15 2.56D-09 XBig12= 1.01D-08 1.78D-05. 3 vectors produced by pass 5 Test12= 3.73D-15 2.56D-09 XBig12= 7.99D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 169 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.083 -7.263 47.374 -0.935 -0.521 39.613 151.258 -25.556 79.521 -2.003 -0.220 66.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT125.400S Sat Jun 3 10:53:55 2017 -100.68738 -18.81162 -14.06227 -9.96674 -9.96232 -9.90547 -9.16582 -6.99175 -6.97805 -6.97770 -0.99228 -0.82264 -0.75680 -0.66973 -0.63473 -0.51031 -0.45931 -0.42355 -0.41424 -0.38927 -0.36978 -0.35873 -0.34540 -0.33458 -0.25758 -0.25306 -0.24291 -0.22945 -0.07804 -0.01070 0.01906 0.06445 0.10000 0.12247 0.12722 0.15611 0.16121 0.17798 0.20106 0.22862 0.24535 0.27730 0.28848 0.31694 0.36151 0.37395 0.42681 0.45341 0.46604 0.53438 0.55065 0.57262 0.59765 0.63157 0.65326 0.65985 0.72447 0.73725 0.84014 0.86012 0.90366 0.96092 1.00919 1.06871 1.08926 1.12583 1.15113 1.25786 1.33654 1.55381 5.90546 5.90792 5.92400 8.64642 22.38951 22.58077 22.62098 31.44338 41.42064 217.51556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C H H H H H H -0.073762 -0.423005 -0.061292 0.292165 -0.689501 -0.728481 0.288414 0.273729 0.249574 0.236384 0.260820 0.374956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O N C C C -0.073762 -0.048049 -0.061292 0.292165 -0.127358 0.018297 0.00000 7.00222853e-01 9.30264797e-02 5.26066614e-01 7.90833524e+01 -7.26286162e+00 4.73743224e+01 -9.34940600e-01 -5.21047548e-01 3.96128487e+01 -17.5795 -0.0053 -0.0037 -0.0033 2.2779 14.9541 30.8043 81.1067 151.9771 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 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 20.2833 81.0915 151.9727 265.3183 326.5600 355.8549 431.3826 523.4356 595.3683 639.3712 806.9916 880.0969 934.9082 1014.5113 1027.5514 1130.9086 1248.7740 1259.1163 1323.9470 1391.5929 1441.2264 1451.2725 1467.4474 1603.0664 2994.7553 3065.8891 3074.9382 3121.1991 3160.3508 3561.6093 1.0335 4.7889 5.5684 3.5343 8.5507 2.3907 1.5314 2.0599 4.6910 5.2386 4.0289 2.3407 2.4060 1.5328 1.4956 1.1372 1.2240 1.6181 2.0747 1.2056 1.1136 1.0723 1.1025 6.3013 1.0369 1.0577 1.0961 1.1007 1.1101 1.0674 0.0003 0.0186 0.0758 0.1466 0.5373 0.1784 0.1679 0.3325 0.9797 1.2618 1.5459 1.0682 1.2390 0.9295 0.9304 0.8569 1.1246 1.5114 2.1426 1.3756 1.3629 1.3307 1.3988 9.5407 5.4790 5.8579 6.1062 6.3179 6.5328 7.9777 0.0331 1.3075 4.1215 0.9476 3.5456 5.3802 86.1897 84.3237 73.6244 45.4376 20.0413 34.2590 29.6200 44.0814 3.5559 26.5620 13.8303 30.8996 42.1076 38.0649 16.2111 9.7869 15.8401 6.4375 5.8258 12.1165 9.3413 9.3617 4.1131 56.9690 17 8 7 6 6 6 1 1 1 1 1 1 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.02 0.02 0.03 -0.01 -0.36 0.11 0.46 -0.16 -0.04 -0.50 0.58 -0.04 0.15 -0.02 -0.02 -0.06 -0.09 0.12 0.09 0.15 0.08 0.18 0.13 -0.03 0.03 0.01 -0.10 -0.13 0.03 -0.19 -0.15 -0.12 -0.09 -0.20 0.03 -0.21 -0.36 0.13 -0.37 0.00 -0.17 0.03 -0.19 -0.18 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