Gaussian 09 GINC-KIMIK2029 CBGUSER 000103834 EM64L-G09RevD.01 29-Jul-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 97.5025 0 1 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2580.inp" -scrdir="/scratch/" chk=000103834.chk nprocshared=4 mem=7GB #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 000103834 1 2 3 4 5 6 7 8 9 10 11 12 35 14 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 5 5 3 6 4 5 7 6 8 9 10 11 12 1.7932 1.1604 1.5321 1.5239 1.0958 1.4711 1.0966 1.0971 1.0953 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 7 5 7 7 6 8 9 8 9 9 10 11 12 11 12 12 110.5826 108.7988 106.3825 111.2236 110.167 109.5572 112.1754 109.4115 110.1952 109.1088 109.1513 106.6383 110.5667 111.0285 111.6059 107.582 107.8489 108.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 2 2 6 6 4 4 1 1 -1 -2 180.0808 estimate D2E/DX2|estimate D2E/DX2 179.9391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 57.6136 178.8416 -64.2162 178.6178 -60.1542 56.7879 -59.7012 61.5267 178.4689 -178.204 -58.8702 61.7486 59.751 179.0849 -60.2963 -62.2844 57.0494 177.6682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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= 1338 LenP2D= 4874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.95D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00439 0.03246 0.04837 0.05309 0.05608 0.05714 0.06086 0.06300 0.08255 0.09665 0.15427 0.15945 0.16001 0.16019 0.16429 0.16561 0.18790 0.22369 0.23637 0.29330 0.30643 0.33901 0.34051 0.34153 0.34182 0.34241 0.34661 0.36038 1.14263 RFO step: Lambda=-2.29692703D-07. 1 2 0.00085298 0.00000055 0.00000040 0.00000011 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 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.60220 2.25365 2.92006 2.88928 2.08038 2.78311 2.09530 2.08964 2.09224 2.08219 2.08600 1.88882 1.89593 1.80630 1.96655 1.93998 1.95752 1.99040 1.89031 1.90915 1.89187 1.90758 1.87074 1.91948 1.93206 1.93819 1.88882 1.89457 1.88948 3.15745 3.14738 1.15272 -3.02265 -0.98918 -3.03376 -0.92594 1.10753 -0.81955 1.28826 -2.96145 -3.08132 -0.99494 1.10443 1.10925 -3.08756 -0.98819 -1.09557 0.99080 3.09017 0.00009 -0.00021 -0.00014 -0.00011 0.00003 0.00004 0.00001 0.00004 0.00006 0.00003 0.00005 -0.00006 0.00000 0.00003 0.00007 -0.00001 -0.00004 -0.00007 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00009 -0.00003 -0.00006 -0.00007 -0.00004 -0.00005 0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 -0.00010 0.00003 0.00007 0.00008 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00017 0.00056 0.00051 0.00054 0.00056 0.00042 0.00046 0.00047 0.00062 0.00065 0.00067 0.00000 0.00002 0.00000 0.00008 0.00009 0.00008 -0.00011 -0.00009 -0.00011 0.00053 -0.00017 -0.00049 -0.00036 0.00011 0.00015 0.00003 0.00017 0.00022 0.00010 0.00018 -0.00039 0.00000 0.00026 0.00033 0.00002 -0.00024 -0.00040 0.00017 0.00025 -0.00002 0.00014 -0.00013 -0.00004 -0.00003 0.00048 -0.00018 -0.00025 0.00000 -0.00014 0.00042 -0.00105 -0.00121 -0.00114 -0.00110 -0.00126 -0.00119 -0.00115 -0.00131 -0.00123 0.00118 0.00092 0.00121 0.00146 0.00119 0.00148 0.00136 0.00110 0.00139 0.00062 -0.00020 -0.00054 -0.00043 0.00008 0.00011 0.00003 0.00013 0.00019 0.00006 0.00013 -0.00043 -0.00006 0.00016 0.00037 0.00008 -0.00016 -0.00040 0.00018 0.00021 0.00000 0.00013 -0.00011 -0.00004 -0.00004 0.00044 -0.00016 -0.00023 0.00001 -0.00031 0.00098 -0.00054 -0.00067 -0.00058 -0.00068 -0.00080 -0.00072 -0.00053 -0.00065 -0.00057 0.00118 0.00093 0.00121 0.00153 0.00128 0.00156 0.00125 0.00100 0.00128 3.60282 2.25344 2.91952 2.88885 2.08046 2.78322 2.09533 2.08977 2.09243 2.08226 2.08613 1.88839 1.89587 1.80646 1.96691 1.94006 1.95736 1.99000 1.89050 1.90935 1.89187 1.90770 1.87063 1.91944 1.93203 1.93862 1.88866 1.89434 1.88949 3.15714 3.14836 1.15217 -3.02332 -0.98976 -3.03444 -0.92675 1.10681 -0.82008 1.28761 -2.96202 -3.08014 -0.99401 1.10564 1.11079 -3.08627 -0.98662 -1.09432 0.99180 3.09145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000051 0.002131 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 5 5 3 6 4 5 7 6 8 9 10 11 12 1.9062 1.1926 1.5452 1.5289 1.1009 1.4728 1.1088 1.1058 1.1072 1.1019 1.1039 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 7 5 7 7 6 8 9 8 9 9 10 11 12 11 12 12 108.2215 108.6286 103.4935 112.6749 111.1524 112.1574 114.0415 108.307 109.386 108.3962 109.2961 107.1853 109.9783 110.6991 111.0499 108.2216 108.5508 108.259 -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 = -0.0001|-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|-DE/DX = 0.0 A19 2 6 4 1 -1 180.9088 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 66.0457 -173.1852 -56.6761 -173.8216 -53.0526 63.4566 -46.9569 73.8121 -169.6788 -176.5466 -57.0061 63.2789 63.5555 -176.904 -56.619 -62.7718 56.7687 -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 97.5025 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 3.787047 0.000000 1.793231 3.510111 0.000000 2.737668 2.631439 1.532118 0.000000 2.701687 4.934609 1.523890 2.521914 0.000000 3.100073 1.160384 2.492544 1.471055 3.834990 0.000000 2.350522 3.592061 1.095811 2.169291 2.154305 2.752610 0.000000 3.707475 3.164528 2.160238 1.096578 2.760268 2.103008 2.507201 0.000000 2.971992 3.165420 2.170596 1.097077 2.745859 2.103920 3.077913 1.759258 0.000000 3.687254 5.268281 2.166674 2.771921 1.095250 4.146689 2.512095 2.557752 3.084587 0.000000 2.890815 5.680560 2.172646 3.480608 1.095484 4.655012 2.485756 3.761191 3.762487 1.767632 0.000000 2.925454 5.268575 2.179946 2.792083 1.095612 4.152871 3.077149 3.135356 2.564175 1.770745 1.773213 0.000000 4.4252248 1.9983498 1.4519176 -9.91391 -9.18056 -7.00606 -6.99242 -6.99222 -0.85653 -0.82211 -0.72681 -0.67837 -0.56397 -0.49020 -0.46221 -0.42907 -0.39914 -0.37707 -0.35655 -0.34524 -0.30602 -0.30278 -0.30155 -0.26742 -0.26374 -0.01499 -0.00584 -0.00186 0.07138 0.07948 0.10336 0.11445 0.14376 0.16013 0.16711 0.18500 0.19472 0.21845 0.24161 0.26215 0.27214 0.30180 0.31394 0.32909 0.34884 0.37226 0.40167 0.41867 0.46770 0.48947 0.58030 0.62361 0.63336 0.65455 0.72104 0.75089 0.81467 0.87580 0.92763 0.93188 0.99139 1.03788 1.07676 1.10189 1.10275 1.18798 1.27056 1.33692 5.89477 5.90996 5.91882 8.68552 22.40804 22.52967 22.60227 22.62341 31.48896 217.56962 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69995 -14.01493 -9.98325 -9.96206 -9.95064 -9.91391 -9.18056 -7.00606 -6.99242 -6.99222 -0.85653 -0.82211 -0.72681 -0.67837 -0.56397 -0.49020 -0.46221 -0.42907 -0.39914 -0.37707 -0.35655 -0.34524 -0.30602 -0.30278 -0.30155 -0.26742 -0.26374 -0.01499 -0.00584 -0.00186 0.07138 0.07948 0.10336 0.11445 0.14376 0.16013 0.16711 0.18500 0.19472 0.21845 0.24161 0.26215 0.27214 0.30180 0.31394 0.32909 0.34884 0.37226 0.40167 0.41867 0.46770 0.48947 0.58030 0.62361 0.63336 0.65455 0.72104 0.75089 0.81467 0.87580 0.92763 0.93188 0.99139 1.03788 1.07676 1.10189 1.10275 1.18798 1.27056 1.33692 5.89477 5.90996 5.91882 8.68552 22.40804 22.52967 22.60227 22.62341 31.48896 217.56962 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00137 0.00001 0.00004 0.00450 0.02248 0.02252 -0.01035 -0.01136 0.00184 -0.00839 -0.00409 0.00238 -0.00341 0.00205 0.00248 -0.00060 -0.00026 -0.00042 0.00009 -0.00021 -0.00421 -0.00480 -0.00815 0.00250 0.00197 0.00221 0.00028 0.00225 -0.00121 0.00371 -0.00001 -0.00260 -0.00248 -0.00307 0.00108 -0.00456 -0.00299 -0.00369 0.00015 -0.00085 0.00445 -0.00027 0.00359 0.00410 0.00296 0.01793 0.00260 0.00769 -0.00150 0.00411 0.00293 -0.01055 0.00358 0.00692 0.01102 -0.01056 0.00305 -0.00874 -0.01049 0.00619 0.00045 0.00336 -0.00262 0.00174 0.00350 -0.00231 0.11080 -0.00071 -0.00004 -0.00021 -0.00018 0.00002 -1.51554 0.67118 0.00000 0.00001 0.00001 0.00001 0.00001 -0.32926 -0.00389 0.00002 0.00010 0.01350 0.06748 0.06775 -0.03118 -0.03430 0.00556 -0.02540 -0.01241 0.00725 -0.01033 0.00626 0.00758 -0.00181 -0.00081 -0.00124 0.00024 -0.00060 -0.01305 -0.01484 -0.02499 0.00731 0.00586 0.00673 0.00070 0.00703 -0.00339 0.01110 0.00013 -0.00775 -0.00722 -0.00892 0.00318 -0.01356 -0.00892 -0.01086 -0.00006 -0.00262 0.01318 -0.00094 0.01111 0.01213 0.00888 0.05203 0.00726 0.02203 -0.00443 0.01167 0.00825 -0.03021 0.01044 0.01964 0.03128 -0.03063 0.00847 -0.02503 -0.03011 0.01781 0.00103 0.01019 -0.00783 0.00664 0.01336 -0.00882 0.45590 -0.00242 -0.00012 -0.00076 -0.00066 0.00006 1.83802 0.01160 0.00000 -0.00007 -0.00010 -0.00009 -0.00011 0.53698 0.00664 -0.00004 -0.00018 -0.02979 -0.14993 -0.15185 0.07028 0.07811 -0.01268 0.05847 0.02875 -0.01703 0.02395 -0.01478 -0.01803 0.00410 0.00194 0.00259 -0.00022 0.00102 0.03288 0.03720 0.06053 -0.01449 -0.01259 -0.01576 -0.00038 -0.01836 0.00528 -0.02442 -0.00177 0.01689 0.01398 0.01717 -0.00649 0.02907 0.01936 0.02220 0.00507 0.00647 -0.02775 0.00347 -0.02801 -0.02534 -0.01984 -0.09906 -0.01080 -0.03897 0.00940 -0.01956 -0.01309 0.05338 -0.02054 -0.03295 -0.05221 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.97386 1.01198 1.08199 0.92847 1.80304 1.78440 1.80108 0.22731 0.22874 0.22751 0.92696 0.69117 0.90188 0.96427 0.55794 0.91489 1.16038 0.82964 0.95064 0.72754 1.03833 0.86519 0.83464 0.16101 0.20144 0.20935 1.17440 0.81409 0.72969 0.69277 0.89904 0.74510 0.94482 0.09101 0.04020 0.23655 1.17423 0.81422 0.73059 0.61256 0.83232 0.92332 0.95025 0.03992 0.14694 0.16909 1.17421 0.81433 0.72661 0.66478 0.87062 0.92055 0.93670 0.12481 0.18793 0.21335 1.17461 0.81380 0.78272 0.30840 0.92311 0.81671 0.79599 0.13372 0.19006 0.20432 0.51488 0.19423 0.50735 0.24155 0.50567 0.22752 0.51248 0.27328 0.51067 0.23653 0.51060 0.25528 3.7690 -3.3249 0.1426 5.0280 -51.6461 -43.1352 -41.1505 -0.2032 -1.6866 -0.2276 -6.3355 2.1754 4.1601 -0.2032 -1.6866 -0.2276 2.5476 -31.3405 -2.7675 -12.6735 -15.0864 0.3324 -9.9338 -9.9253 -0.7630 -0.4218 -770.7112 -302.2423 -70.1322 -12.0468 -13.9120 -23.1332 2.3297 -1.5691 -5.6392 -172.3026 -126.8524 -66.1332 -1.1505 -1.0585 -7.3963 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 4.017986 0.000000 1.906200 3.588889 0.000000 2.804176 2.665246 1.545230 0.000000 2.798788 5.014110 1.528941 2.558700 0.000000 3.259522 1.192578 2.532001 1.472759 3.879490 0.000000 2.413478 3.572461 1.100890 2.197134 2.195282 2.728057 0.000000 3.790692 3.186950 2.166444 1.108786 2.734585 2.104546 2.609067 0.000000 2.929666 3.207598 2.178267 1.105791 2.832230 2.113791 3.095707 1.782331 0.000000 3.798514 5.297691 2.172603 2.838799 1.107163 4.167213 2.558341 2.560900 3.251671 0.000000 2.946994 5.762595 2.177765 3.514378 1.101850 4.700020 2.528996 3.766821 3.816251 1.789640 0.000000 3.012223 5.377169 2.183708 2.798909 1.103862 4.207732 3.110854 3.035620 2.624212 1.794984 1.787384 0.000000 4.1406633 1.8723870 1.3666503 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= 80 80 80 80 80 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 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= 1334 LenP2D= 4846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.15D-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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -670.326424171372 -670.331739955937 -0.005315784564 -670.384567387658 -0.052827431721 -670.260354304533 0.124213083124 -670.431146971083 -0.170792666550 -670.438888041004 -0.007741069921 -670.438981318913 -0.000093277909 -670.438985413437 -0.000004094524 -670.439003525816 -0.000018112379 -670.439003533386 -0.000000007570 -670.439003432190 0.000000101196 -670.439003613690 -0.000000181501 -670.439003621425 -0.000000007735 -670.439003621451 -0.000000000026 -670.439003621455 -0.000000000005 -670.439003621453 0.000000000002 -670.439003621 16 6.683750499425e+02 -2.115100796521e+03 5.098972755398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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. 1.48282793e+00 -1.30812939e+00 5.60959092e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 7 6 6 6 6 1 1 1 1 1 1 -0.001801305 0.036083159 0.010645278 -0.064685382 0.027933749 -0.013457799 0.008572500 -0.029132289 -0.009815118 -0.007875244 0.004022500 -0.000374624 0.003167904 -0.002089872 -0.000881074 0.060720162 -0.029810063 0.013981203 -0.002546711 0.000673784 -0.003821818 0.000216393 -0.005999055 -0.003295815 0.001117137 0.001378529 0.005863448 -0.000114649 -0.007272460 -0.002691094 0.002969522 0.003035915 -0.001947138 0.000259672 0.001176102 0.005794549 0.064685382 0.018760347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.445403567019 -670.445836567630 -0.000433000611 -670.445839523630 -0.000002956000 -670.445843384939 -0.000003861308 -670.445844296022 -0.000000911083 -670.445828386147 0.000015909875 -670.445828399446 -0.000000013299 -670.445828344646 0.000000054800 -670.445828438078 -0.000000093432 -670.445828458602 -0.000000020523 -670.445828458663 -0.000000000062 -670.445828458673 -0.000000000010 -670.445828459 12 6.679917418225e+02 -2.101426090402e+03 5.033332233813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695031 -14.022611 -9.993153 -9.968123 -9.958247 -9.921520 -9.173797 -6.999464 -6.985980 -6.985854 -0.845823 -0.800713 -0.721362 -0.680052 -0.565855 -0.493068 -0.456358 -0.423907 -0.399498 -0.378110 -0.355335 -0.338871 -0.307758 -0.300859 -0.297916 -0.264017 -0.262001 -0.045628 -0.023338 -0.016743 0.065551 0.075301 0.097600 0.108844 0.141277 0.153920 0.160228 0.176672 0.187856 0.212000 0.241335 0.258283 0.271450 0.295466 0.314829 0.326786 0.346811 0.367343 0.397465 0.415826 0.468835 0.483788 0.580659 0.618783 0.619978 0.650463 0.723395 0.743805 0.793898 0.845710 0.913927 0.921345 0.963855 1.032707 1.064170 1.091946 1.096453 1.176554 1.262963 1.314588 5.898460 5.912142 5.922189 8.657292 22.391183 22.516034 22.592574 22.612715 31.473695 217.530577 137.017083 22.047935 15.960300 15.956902 15.949835 15.956498 21.398170 20.479705 20.497191 20.497435 2.183190 1.937088 2.373418 1.613116 1.581377 1.280039 1.161663 1.153767 1.104058 1.383618 1.214938 1.657109 1.952319 1.515649 1.461833 2.330934 2.330702 2.383674 1.807741 1.727279 1.408328 1.085161 1.106449 1.322471 1.071386 1.052961 1.412111 1.290739 1.564769 1.245383 1.368807 1.547980 1.344577 1.540914 1.493218 1.423028 1.706919 2.229611 1.972387 1.437307 1.545855 1.739534 2.821227 2.237268 2.123053 2.596736 3.168706 3.125540 3.655521 3.539179 3.266299 3.130650 3.497455 2.665995 2.724214 2.610139 2.806116 2.637654 3.057922 3.679232 16.526765 16.521397 16.563311 34.759710 57.417256 57.409191 57.389909 57.376581 80.061293 561.715158 6.679917418225D+02 PT240S 2017-07-29T07:34:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C H H H H H H 0.006623 0.021857 -0.367673 -0.393451 -0.633895 -0.143435 0.290896 0.251100 0.266807 0.214246 0.252804 0.234120 0.00000 -9.92152 -9.17380 -6.99946 -6.98598 -6.98585 -0.84582 -0.80071 -0.72136 -0.68005 -0.56585 -0.49307 -0.45636 -0.42391 -0.39950 -0.37811 -0.35533 -0.33887 -0.30776 -0.30086 -0.29792 -0.26402 -0.26200 -0.04563 -0.02334 -0.01674 0.06555 0.07530 0.09760 0.10884 0.14128 0.15392 0.16023 0.17667 0.18786 0.21200 0.24134 0.25828 0.27145 0.29547 0.31483 0.32679 0.34681 0.36734 0.39747 0.41583 0.46883 0.48379 0.58066 0.61878 0.61998 0.65046 0.72340 0.74381 0.79390 0.84571 0.91393 0.92135 0.96385 1.03271 1.06417 1.09195 1.09645 1.17655 1.26296 1.31459 5.89846 5.91214 5.92219 8.65729 22.39118 22.51603 22.59257 22.61271 31.47369 217.53058 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69503 -14.02261 -9.99315 -9.96812 -9.95825 -9.92152 -9.17380 -6.99946 -6.98598 -6.98585 -0.84582 -0.80071 -0.72136 -0.68005 -0.56585 -0.49307 -0.45636 -0.42391 -0.39950 -0.37811 -0.35533 -0.33887 -0.30776 -0.30086 -0.29792 -0.26402 -0.26200 -0.04563 -0.02334 -0.01674 0.06555 0.07530 0.09760 0.10884 0.14128 0.15392 0.16023 0.17667 0.18786 0.21200 0.24134 0.25828 0.27145 0.29547 0.31483 0.32679 0.34681 0.36734 0.39747 0.41583 0.46883 0.48379 0.58066 0.61878 0.61998 0.65046 0.72340 0.74381 0.79390 0.84571 0.91393 0.92135 0.96385 1.03271 1.06417 1.09195 1.09645 1.17655 1.26296 1.31459 5.89846 5.91214 5.92219 8.65729 22.39118 22.51603 22.59257 22.61271 31.47369 217.53058 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00116 -0.00001 0.00003 0.00279 0.01992 0.02575 -0.01121 -0.01024 0.00142 -0.00739 -0.00297 0.00213 -0.00252 -0.00174 0.00352 -0.00019 0.00048 -0.00043 0.00006 -0.00020 -0.00842 0.00341 -0.00114 0.00204 0.00154 0.00112 0.00185 0.00096 -0.00092 0.00341 -0.00069 -0.00143 0.00243 -0.00368 0.00147 -0.00383 -0.00414 -0.00204 0.00176 -0.00042 -0.00594 0.00053 0.00264 0.00403 0.00525 0.01874 -0.00830 -0.00055 0.00228 0.00409 0.00241 0.00990 -0.00213 0.01000 0.01173 -0.00631 -0.00442 -0.00850 -0.00337 -0.00918 -0.00224 0.00447 0.00390 0.00142 0.00095 0.00433 0.11080 -0.00052 0.00000 -0.00026 -0.00033 -0.00006 -1.51543 0.67118 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32928 -0.00330 -0.00002 0.00010 0.00835 0.05985 0.07749 -0.03378 -0.03092 0.00429 -0.02238 -0.00901 0.00647 -0.00763 -0.00529 0.01071 -0.00059 0.00144 -0.00129 0.00016 -0.00057 -0.02590 0.01043 -0.00342 0.00593 0.00453 0.00344 0.00547 0.00320 -0.00267 0.01017 -0.00219 -0.00427 0.00710 -0.01074 0.00427 -0.01140 -0.01229 -0.00606 0.00469 -0.00145 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.97410 1.01227 1.08187 0.93282 1.80273 1.78416 1.80041 0.22768 0.22933 0.22794 0.91900 0.68080 0.88894 0.98195 0.61269 0.92826 1.16046 0.82960 0.95605 0.75083 1.02430 0.84487 0.83405 0.16904 0.21525 0.21936 1.17456 0.81405 0.73368 0.70499 0.89113 0.70202 0.92624 0.07407 0.07362 0.21935 1.17425 0.81425 0.72979 0.62192 0.82950 0.92149 0.94285 0.03541 0.14584 0.17089 1.17423 0.81436 0.72630 0.67669 0.86774 0.91247 0.93587 0.12538 0.18433 0.21054 1.17465 0.81384 0.78750 0.31789 0.91740 0.79702 0.78889 0.11974 0.19913 0.20640 0.51158 0.20228 0.50179 0.25199 0.50099 0.22630 0.50654 0.27993 0.50720 0.23842 0.50702 0.25908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C H H H H H H -0.052799 -0.003822 -0.313698 -0.386185 -0.627914 -0.122468 0.286142 0.246223 0.272709 0.213532 0.254380 0.233900 0.00000 1.49723988e+00 -1.33901606e+00 9.31873724e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8056 -3.4034 0.2369 5.1110 -51.9274 -43.6233 -41.3240 -1.2657 -2.4402 -0.4506 -6.3025 2.0016 4.3009 -1.2657 -2.4402 -0.4506 3.8878 -32.7886 -3.9046 -13.4935 -14.3480 1.2649 -9.9275 -9.9537 -1.3368 -0.4339 -805.6632 -324.8203 -76.5021 -29.6933 -28.4439 -35.7819 -4.6987 -10.5964 -13.1424 -180.6559 -134.2699 -70.8556 -3.8956 -4.2072 -11.5096 0 -670.4458285 9.634E-9 8.487E-5 -4.685748,1.4881511,3.1975969,-0.9410267,-1.8142331,-0.3350351 C01 [X(C4H6Cl1N1)] 1.4972399 -1.3390161 0.0931874 @ -0.000005749 0.000075136 0.000036002 0.000203241 -0.000050888 0.000023754 -0.000013689 -0.000197703 0.000039954 0.000151654 0.000097880 -0.000080184 -0.000157348 0.000150649 -0.000017635 -0.000230921 0.000097329 -0.000024241 0.000009102 -0.000049391 -0.000040018 -0.000013910 -0.000009785 0.000010944 -0.000001946 -0.000004454 0.000048804 0.000006270 -0.000068137 -0.000017946 0.000019193 -0.000001321 -0.000017901 0.000034101 -0.000039316 0.000038467 97.5025 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103834 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 97.5025 0 1 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30263.inp" -scrdir="/scratch/" chk=000103834-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 000103834 1 2 3 4 5 6 7 8 9 10 11 12 35 14 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000094 0.007360 0.002719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.840208e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 259.6552986212 80 180 80 27 27 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 97.5025 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 0.000000 4.017986 0.000000 1.906199 3.588889 0.000000 2.804176 2.665245 1.545230 0.000000 2.798788 5.014110 1.528942 2.558700 0.000000 3.259521 1.192578 2.532000 1.472758 3.879490 0.000000 2.413478 3.572462 1.100891 2.197134 2.195283 2.728057 0.000000 3.790692 3.186950 2.166444 1.108785 2.734585 2.104545 2.609067 0.000000 2.929666 3.207598 2.178268 1.105792 2.832230 2.113791 3.095708 1.782331 0.000000 3.798513 5.297691 2.172603 2.838799 1.107163 4.167212 2.558341 2.560899 3.251671 0.000000 2.946994 5.762595 2.177765 3.514378 1.101850 4.700019 2.528996 3.766821 3.816252 1.789640 0.000000 3.012223 5.377169 2.183708 2.798909 1.103861 4.207732 3.110854 3.035621 2.624212 1.794984 1.787384 0.000000 C4H6ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:5,4,6,3,1,2/CRV:3.2,6.1/rA:12ClN1CCCC2HHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;; 4.1406634 1.8723872 1.3666504 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= 1334 LenP2D= 4846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.15D-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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -670.341749932465 -670.337066738541 0.004683193924 -670.383195135520 -0.046128396979 -670.292917822229 0.090277313291 -670.440679763876 -0.147761941647 -670.445785324202 -0.005105560326 -670.445865779141 -0.000080454940 -670.445869996410 -0.000004217269 -670.445854152415 0.000015843996 -670.445854099516 0.000000052899 -670.445854032293 0.000000067223 -670.445854205341 -0.000000173048 -670.445854214813 -0.000000009473 -670.445854214876 -0.000000000062 -670.445854214880 -0.000000000004 -670.445854215 15 6.679915581144e+02 -2.101425562881e+03 5.033328519306e+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=6162219. 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= 3.67D-15 2.56D-09 XBig12= 7.13D+01 5.13D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 8.11D+01 2.95D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 2.97D-01 1.22D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 7.98D-05 1.36D-03. 18 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 1.91D-08 4.85D-05. 3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 2.38D-12 2.19D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.105 -4.797 59.153 2.935 0.849 39.336 102.853 -14.030 106.328 11.582 1.897 62.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT124.600S 2017-07-29T07:35:02.000+02:00 -100.69506 -14.02261 -9.99316 -9.96812 -9.95824 -9.92152 -9.17382 -6.99949 -6.98601 -6.98588 -0.84582 -0.80072 -0.72137 -0.68005 -0.56586 -0.49307 -0.45636 -0.42391 -0.39950 -0.37811 -0.35534 -0.33888 -0.30776 -0.30086 -0.29791 -0.26403 -0.26202 -0.04563 -0.02334 -0.01674 0.06555 0.07530 0.09760 0.10884 0.14128 0.15392 0.16023 0.17667 0.18786 0.21201 0.24134 0.25829 0.27145 0.29547 0.31484 0.32677 0.34683 0.36734 0.39748 0.41584 0.46884 0.48380 0.58064 0.61880 0.61999 0.65047 0.72340 0.74374 0.79390 0.84571 0.91393 0.92135 0.96386 1.03270 1.06417 1.09194 1.09647 1.17656 1.26299 1.31460 5.89845 5.91213 5.92217 8.65727 22.39118 22.51603 22.59257 22.61271 31.47369 217.53055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C H H H H H H -0.052806 -0.003875 -0.313798 -0.386174 -0.627837 -0.122388 0.286168 0.246216 0.272713 0.213524 0.254370 0.233888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl N C C C C -0.052806 -0.003875 -0.027630 0.132755 0.073945 -0.122388 0.00000 1.27484909e+00 -1.54662255e+00 1.62449884e-01 6.31046425e+01 -4.79681074e+00 5.91529594e+01 2.93450506e+00 8.49154290e-01 3.93360978e+01 -3.6275 0.0017 0.0025 0.0030 6.5178 9.2103 75.6895 140.3765 230.9973 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 75.6840 140.3764 230.9931 294.6918 303.3289 368.9478 391.3464 521.6248 574.2699 869.7133 889.0426 964.1269 1017.0699 1093.4871 1124.2820 1184.5453 1266.3407 1282.9526 1342.7953 1396.1663 1430.0315 1459.8883 1475.1059 2208.7120 2985.6572 2990.6083 3053.3571 3076.4131 3092.7032 3115.0354 5.3898 4.8885 1.0673 4.4935 2.9371 3.2259 2.9740 6.0050 4.3866 2.3405 1.5875 3.2445 1.5576 2.4409 1.9136 1.1682 1.2085 1.2694 1.4762 1.2119 1.0859 1.0465 1.0465 12.4611 1.0422 1.0566 1.0972 1.0949 1.0921 1.0995 0.0182 0.0568 0.0336 0.2299 0.1592 0.2587 0.2684 0.9627 0.8523 1.0431 0.7393 1.7769 0.9493 1.7196 1.4251 0.9657 1.1418 1.2310 1.5683 1.3919 1.3083 1.3140 1.3416 35.8166 5.4739 5.5680 6.0267 6.1053 6.1543 6.2862 3.8845 3.0548 0.1546 3.8542 2.1600 0.4322 5.1096 4.4625 25.0349 3.5325 1.9398 7.4435 19.9226 5.3952 14.7085 5.2012 18.2027 3.5932 7.1824 17.6689 13.0844 14.7715 11.0685 5.7347 6.6358 15.9928 0.6793 4.6022 19.9912 20.6547 17 7 6 6 6 6 1 1 1 1 1 1 0.18 0.04 0.05 -0.17 -0.28 -0.16 -0.07 0.09 0.03 -0.02 0.18 0.17 -0.12 -0.05 -0.15 -0.09 -0.05 0.01 -0.19 0.15 0.06 0.07 0.12 0.42 -0.02 0.44 0.13 -0.25 -0.01 -0.22 -0.13 -0.09 -0.21 -0.01 -0.15 -0.18 0.12 0.03 -0.03 -0.25 -0.12 0.24 0.07 0.05 -0.06 -0.04 0.01 -0.26 -0.01 0.00 0.20 -0.09 0.01 -0.10 0.27 0.05 -0.10 -0.03 0.04 -0.43 -0.09 -0.18 -0.22 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