Gaussian 09 GINC-KIMIK2035 CBGUSER 000033050 EM64L-G09RevD.01 2-May-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 184.98699999999997 0 1 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15286.inp" -scrdir="/scratch/" chk=000033050.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 000033050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 8 9 9 10 6 8 11 5 11 6 7 8 9 12 10 10 14 13 1.736 1.7299 1.1767 1.4018 1.1779 1.3949 1.3949 1.3948 1.3949 1.0872 1.3949 1.3948 1.0862 1.0872 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 5 4 4 6 1 1 5 5 5 9 2 2 6 7 7 10 8 8 9 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 5 8 8 9 12 12 6 10 10 10 14 14 9 13 13 112.5471 121.6473 118.3662 119.9865 119.1484 120.8462 120.0054 120.0112 120.7644 119.2241 122.4682 117.5295 120.0024 119.9938 119.9979 120.0083 120.0007 121.0201 118.9791 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 A20 A21 3 3 11 11 4 4 1 1 -1 -2 180.0435 estimate D2E/DX2|estimate D2E/DX2 180.1277 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 11 11 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 6 6 7 7 14 14 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 1 8 1 8 9 12 9 12 2 10 2 10 10 14 10 14 9 13 9 13 8 13 8 13 -90.015 90.0059 -0.0472 -179.9884 179.9316 -0.0097 179.9785 0.1516 -0.0009 -179.8279 0.0462 -179.9226 179.9864 0.0176 0.0036 -179.949 179.8332 -0.1194 -179.9853 0.0081 -0.015 179.9785 0.0044 -179.9892 179.9569 -0.0367 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 71 100 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2956 LenP2D= 10176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.53D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.02031 0.02132 0.02156 0.02157 0.02157 0.02157 0.02159 0.02169 0.02203 0.04505 0.08581 0.14213 0.15627 0.16003 0.16022 0.22082 0.22703 0.24867 0.25112 0.25184 0.25580 0.27015 0.32157 0.35166 0.35202 0.35284 0.41829 0.42782 0.45909 0.46490 0.46610 0.49107 0.52861 1.14839 1.26536 RFO step: Lambda=-1.26703972D-06. 1 2 3 0.00214117 0.00017729 0.00000004 0.00007235 0.00000040 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.40524 3.41783 2.30306 2.59604 2.28212 2.69995 2.68484 2.66535 2.66045 2.06654 2.66506 2.66807 2.06746 2.06588 3.07796 2.10392 2.10016 2.07910 2.07482 2.11885 2.08951 2.09885 2.06933 2.11500 2.10510 2.06686 2.11122 2.10660 2.09070 2.08589 2.08108 2.08729 2.11481 3.15612 3.16263 -1.08693 2.05945 0.00547 -3.13784 -3.14085 -0.00098 3.13784 -0.00341 0.00097 -3.14028 -0.00108 3.14034 -3.14092 0.00050 -0.00048 3.14129 3.14076 -0.00066 3.14142 -0.00005 0.00000 -3.14147 -0.00001 3.14146 3.14141 -0.00031 0.00019 0.00053 0.00020 -0.00007 0.00016 0.00003 0.00011 -0.00023 -0.00011 0.00003 -0.00006 0.00006 0.00000 -0.00003 -0.00005 0.00009 0.00002 -0.00012 -0.00008 0.00006 0.00002 0.00006 -0.00006 0.00001 -0.00005 -0.00009 0.00014 0.00001 -0.00001 0.00000 -0.00011 0.00004 0.00007 -0.00011 -0.00006 0.00007 0.00009 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00108 0.00144 0.00074 -0.00053 0.00025 0.00030 0.00052 -0.00015 -0.00006 -0.00006 -0.00010 -0.00015 0.00003 0.00002 0.00548 0.00017 0.00035 -0.00052 -0.00025 0.00006 0.00019 0.00020 -0.00066 0.00046 -0.00016 -0.00001 0.00017 0.00008 0.00021 -0.00029 -0.00011 -0.00035 0.00046 -0.00128 -0.00266 0.00926 0.00856 0.00084 0.00046 0.00153 0.00115 -0.00039 -0.00057 -0.00108 -0.00127 -0.00067 -0.00079 -0.00028 -0.00040 0.00025 0.00013 0.00044 0.00032 -0.00056 -0.00021 -0.00044 -0.00009 0.00052 0.00016 0.00063 0.00028 0.00012 0.00074 -0.00022 0.00031 0.00021 -0.00019 -0.00010 -0.00035 -0.00016 0.00015 -0.00001 0.00028 -0.00001 -0.00007 -0.00001 0.00007 -0.00008 0.00001 -0.00014 0.00023 -0.00009 0.00008 0.00007 -0.00015 -0.00007 -0.00028 0.00036 0.00002 -0.00020 0.00018 -0.00037 0.00029 0.00007 -0.00015 -0.00017 0.00487 0.00604 -0.00032 0.00045 -0.00147 -0.00070 -0.00020 -0.00020 0.00095 0.00095 0.00045 0.00077 -0.00034 -0.00002 -0.00047 -0.00021 -0.00047 -0.00021 0.00081 0.00000 0.00050 -0.00031 -0.00026 0.00057 -0.00051 0.00032 0.00120 0.00218 0.00052 -0.00021 0.00046 0.00011 0.00043 -0.00050 -0.00022 0.00008 -0.00011 0.00013 0.00002 -0.00005 0.00547 0.00024 0.00027 -0.00052 -0.00038 0.00029 0.00010 0.00028 -0.00058 0.00031 -0.00023 -0.00029 0.00052 0.00010 0.00001 -0.00010 -0.00047 -0.00005 0.00053 -0.00143 -0.00283 0.01413 0.01459 0.00052 0.00090 0.00006 0.00045 -0.00058 -0.00077 -0.00013 -0.00032 -0.00022 -0.00002 -0.00061 -0.00042 -0.00022 -0.00008 -0.00003 0.00011 0.00025 -0.00021 0.00006 -0.00040 0.00026 0.00074 0.00012 0.00059 3.40644 3.42001 2.30358 2.59583 2.28258 2.70006 2.68526 2.66486 2.66023 2.06662 2.66495 2.66820 2.06747 2.06583 3.08343 2.10416 2.10043 2.07859 2.07444 2.11914 2.08961 2.09913 2.06875 2.11531 2.10487 2.06657 2.11175 2.10669 2.09071 2.08579 2.08061 2.08724 2.11533 3.15470 3.15979 -1.07280 2.07404 0.00598 -3.13694 -3.14079 -0.00053 3.13726 -0.00418 0.00083 -3.14060 -0.00130 3.14031 -3.14153 0.00008 -0.00070 3.14121 3.14073 -0.00055 -3.14151 -0.00026 0.00006 3.14131 0.00025 -3.14099 3.14153 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000534 0.000100 0.009833 0.002315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964069e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 8 9 9 10 6 8 11 5 11 6 7 8 9 12 10 10 14 13 1.802 1.8086 1.2187 1.3738 1.2076 1.4288 1.4208 1.4104 1.4079 1.0936 1.4103 1.4119 1.0941 1.0932 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A19 5 4 4 6 1 1 5 5 5 9 2 2 6 7 7 10 8 8 9 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 5 8 8 9 12 12 6 10 10 10 14 14 9 13 13 176.3544 120.5456 120.3301 119.1238 118.8784 121.4013 119.7202 120.2554 118.564 121.1807 120.6133 118.4225 120.9642 120.6991 119.7881 119.5128 119.2374 119.5932 121.1695 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A20 3 11 4 1 -1 180.8325 -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 11 11 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 6 6 7 7 14 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 1 8 1 8 9 12 9 12 2 10 2 10 10 14 10 14 9 13 9 13 8 13 8 -62.2765 117.9976 0.3132 -179.7851 -179.9577 -0.0559 179.785 -0.1952 0.0553 -179.9249 -0.062 179.928 -179.9612 0.0288 -0.0273 179.9826 179.9524 -0.0377 -180.01 -0.0029 -0.0002 180.0068 -0.0007 -180.0079 179.9895 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.98699999999997 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.213695 0.000000 4.103848 6.370101 0.000000 2.993381 5.185228 2.354610 0.000000 2.705220 4.030060 3.169648 1.401767 0.000000 1.735988 2.743795 3.920481 2.441817 1.394875 0.000000 4.006432 4.518422 3.879550 2.401814 1.394910 2.415860 0.000000 2.728034 1.729853 5.069047 3.709801 2.415999 1.394805 2.789561 0.000000 4.525607 3.985071 5.037650 3.683710 2.416159 2.789736 1.394872 2.415936 0.000000 4.021930 2.677415 5.540749 4.191221 2.789837 2.415953 2.415859 1.394864 1.394809 0.000000 3.393285 5.686837 1.176671 1.177940 2.149133 3.045998 3.003577 4.282317 4.252412 4.768766 0.000000 4.868332 5.605203 3.901542 2.634056 2.163135 3.406233 1.087177 3.876665 2.146715 3.395824 3.113312 0.000000 4.893449 2.819750 6.554380 5.278076 3.876891 3.407945 3.394137 2.165776 2.144018 1.087177 5.832245 4.281684 0.000000 5.611751 4.831490 5.786788 4.554198 3.400399 3.875895 2.154151 3.400285 1.086159 2.154205 5.071686 2.468720 2.464774 0.000000 1.3153440 0.6606236 0.4763859 -9.99173 -9.98855 -9.98771 -9.93483 -9.93407 -9.93342 -9.20914 -9.20675 -7.03495 -7.03249 -7.02104 -7.02010 -7.01863 -7.01775 -1.06484 -0.96333 -0.86765 -0.81586 -0.79380 -0.71355 -0.68952 -0.61546 -0.57719 -0.53180 -0.48242 -0.47296 -0.46200 -0.44793 -0.43464 -0.42966 -0.41810 -0.39526 -0.36577 -0.36042 -0.33777 -0.32133 -0.30525 -0.29835 -0.28411 -0.27316 -0.23928 -0.23715 -0.06675 -0.06395 -0.05786 -0.02368 0.00337 0.03816 0.05207 0.07511 0.10613 0.11947 0.13584 0.17928 0.18787 0.20534 0.21468 0.22536 0.24881 0.26145 0.27467 0.28436 0.31454 0.32589 0.33968 0.34669 0.35375 0.35814 0.36776 0.37853 0.39294 0.39806 0.40102 0.44389 0.45379 0.48878 0.49261 0.51013 0.52117 0.54415 0.56679 0.58187 0.58489 0.61405 0.63584 0.66935 0.67396 0.70595 0.70907 0.72586 0.76644 0.77687 0.79537 0.83953 0.88099 0.88900 0.92584 0.95836 0.98440 0.99978 1.04440 1.07749 1.12890 1.18449 1.22430 1.33547 1.42069 1.56047 5.84147 5.84531 5.87407 5.87653 5.90113 5.94310 8.76627 8.93347 22.24167 22.40944 22.51582 22.54651 22.62558 22.64217 22.76810 31.48327 41.42483 217.67462 217.85894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72870 -100.72607 -18.84271 -14.05567 -10.05502 -9.99173 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0.07765 -0.07873 -0.28191 0.11869 -0.09634 0.00152 -0.05976 -0.17909 0.01792 0.04280 -0.06365 -0.04867 -0.01522 -0.05946 0.02207 -0.00001 0.00000 0.00003 0.00001 -0.00016 0.00006 -0.00018 0.00009 -0.00038 -0.00020 -0.00027 -0.00017 -0.00012 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00012 0.00169 0.01107 -0.00353 -0.04179 -0.04693 0.05975 0.00797 -0.10004 0.10344 0.01887 0.02822 -0.00854 -0.01830 0.03954 -0.12894 0.11877 0.00812 0.15862 0.11450 -0.02445 0.00114 -0.00513 -0.02708 -0.04522 -0.01790 0.00223 -0.00001 -0.00018 0.00572 -0.01931 -0.01356 0.00943 -0.04274 -0.01678 0.00434 -0.06865 -0.02357 -0.00458 -0.09077 -0.06813 -0.07966 -0.04790 0.08144 0.06990 -0.01179 -0.01315 0.05188 0.01272 0.03711 -0.04949 -0.11113 -0.07688 -0.00913 -0.02956 0.04709 0.02897 -0.03850 0.05712 0.09093 -0.02404 0.02295 0.01120 0.04691 -0.16282 -0.03770 -0.02952 0.06278 0.00129 0.01718 0.02225 -0.00158 -0.02567 0.02964 -0.06402 -0.02006 -0.03200 -0.04772 0.02026 0.00819 -0.06979 0.12190 -0.17579 -0.04408 -0.22649 0.09331 0.25124 -0.38421 -1.02195 -0.32553 0.28076 0.46726 -0.83968 -0.20208 -0.00235 0.00452 0.00506 0.00057 0.00826 -0.00651 0.01566 0.00662 0.02072 0.00239 0.01734 0.00065 -0.00068 0.00265 -0.01450 -0.00013 -0.00174 0.00299 0.00101 0.00002 0.00005 -0.00017 0.00030 0.00081 -0.00134 -0.00138 -0.00052 0.00232 0.00156 0.00114 0.00062 0.00158 0.00039 -0.00045 0.00011 0.00013 0.00003 -0.00028 0.00188 -0.00632 0.00860 -0.00395 0.00327 0.01167 -0.00999 -0.00171 -0.00431 0.03298 0.02547 0.02954 0.00947 -0.00386 0.00455 -0.07994 0.09535 0.00532 0.12079 0.08728 -0.02328 0.00348 -0.00347 -0.03567 -0.07342 -0.03081 0.01213 -0.00187 -0.00382 0.03633 -0.05806 -0.03957 0.09993 -0.10758 0.04424 0.00035 -1.03015 -0.41924 0.19606 -0.46678 -0.37129 -0.56210 0.10897 0.99969 0.12292 -0.00304 -0.16967 0.83820 -0.02093 0.78581 -1.28689 -1.97286 -0.47954 1.22652 -1.03205 0.22139 -0.27871 0.41857 0.64890 0.64263 -0.04881 0.25842 -0.23205 0.19761 -2.36732 -0.66880 -1.04296 0.91153 -0.23018 -2.19161 -0.51368 0.18011 -0.51862 0.96928 -1.60669 0.57097 0.41938 -0.34831 -0.02412 -0.18782 0.61329 -0.50500 0.62304 0.60342 -0.16989 0.71353 -1.12464 1.07432 3.02363 1.21952 -1.05289 -1.87533 2.66718 0.68869 -0.00888 -0.00627 0.02538 -0.01127 -0.08338 -0.01469 -0.11018 0.02386 -0.04740 -0.03493 -0.14839 -0.02070 -0.00084 0.03461 0.04707 -0.03324 0.00895 -0.02335 0.00768 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97472 1.00945 1.09368 0.91846 1.80251 1.78365 1.80213 0.22679 0.22835 0.22733 0.92671 0.68637 0.91600 0.89966 0.54190 0.93950 0.74383 1.22403 0.97460 1.00963 1.09236 0.91957 1.79200 1.79467 1.80183 0.22775 0.22736 0.22747 0.79201 0.82750 0.91099 0.70752 0.75002 0.94129 1.13256 0.85907 0.99355 0.81380 1.10391 1.19883 1.07848 0.28771 0.38587 0.24370 1.15937 0.83069 0.85784 0.69098 0.94089 1.07219 1.05028 -0.05404 0.28282 0.20119 1.17429 0.81393 0.76013 0.32889 0.82396 0.95209 0.83685 -0.13188 -0.19658 0.19085 1.17429 0.81385 0.73634 0.69788 0.93140 0.80713 0.88160 0.03814 0.00656 0.23817 1.17433 0.81406 0.75305 0.52305 0.93302 0.91452 0.79522 0.14368 0.09168 0.22864 1.17433 0.81391 0.74609 0.62062 0.86261 0.89221 0.85253 -0.06679 -0.00114 0.22303 1.17438 0.81415 0.75771 0.50027 0.90763 0.94987 0.76826 -0.03386 0.13693 0.21838 1.17434 0.81407 0.75316 0.51597 0.94639 0.89775 0.79173 0.16507 -0.03865 0.21663 1.17443 0.81406 0.79315 0.22043 0.85000 0.85210 0.87527 0.08474 0.13296 0.14118 0.51439 0.22357 0.51383 0.22113 0.51757 0.23531 -1.1641 2.7835 -0.0316 3.0172 -77.7722 -70.2450 -79.9093 -2.0769 -3.2709 0.6579 -1.7967 5.7305 -3.9338 -2.0769 -3.2709 0.6579 47.2205 86.1624 -0.0690 22.0478 35.4245 -8.4563 17.0631 21.2739 0.3369 -1.2964 -1749.7180 -897.7395 -185.2008 -92.8825 -29.2142 -96.2741 -4.9745 31.7661 -7.9453 -424.8095 -345.0914 -199.3054 7.2050 2.1046 -24.0657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.98699999999997 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.270412 0.000000 4.522659 7.387997 0.000000 3.023100 5.235905 2.426230 0.000000 2.788415 4.131061 3.798762 1.373766 0.000000 1.801976 2.803329 4.674559 2.433851 1.428754 0.000000 4.109742 4.627914 4.693807 2.424253 1.420754 2.456783 0.000000 2.808016 1.808638 6.045727 3.712938 2.455361 1.410445 2.819527 0.000000 4.627500 4.090640 6.059730 3.707123 2.452797 2.825659 1.407850 2.434626 0.000000 4.123488 2.772760 6.642602 4.218297 2.844541 2.454607 2.450516 1.410288 1.411881 0.000000 3.640028 6.277877 1.218728 1.207646 2.580111 3.515070 3.530511 4.859984 4.870752 5.424223 0.000000 4.956402 5.721455 4.530557 2.646962 2.167990 3.441241 1.093564 3.912996 2.184518 3.447167 3.507022 0.000000 4.977524 2.882957 7.735527 5.311454 3.937693 3.438885 3.446150 2.169513 2.187754 1.093217 6.517237 4.359879 0.000000 5.721548 4.943512 6.840839 4.590804 3.442701 3.919706 2.170109 3.425205 1.094051 2.170765 5.695470 2.517586 2.516703 0.000000 1.3750847 0.5527048 0.3942938 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= 127 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16169 LenC2= 2914 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 126 126 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1317.70255555417 -1317.68728733541 0.015268218763 -1317.86156596771 -0.174278632299 -1317.75493193892 0.106634028787 -1317.89704340654 -0.142111467620 -1317.90837639149 -0.011332984952 -1317.90891550729 -0.000539115800 -1317.90896126556 -0.000045758261 -1317.90896535192 -0.000004086363 -1317.90902640412 -0.000061052202 -1317.90902601196 0.000000392163 -1317.90902632568 -0.000000313721 -1317.90902652712 -0.000000201443 -1317.90902661572 -0.000000088598 -1317.90902661732 -0.000000001600 -1317.90902661741 -0.000000000093 -1317.90902661742 -0.000000000010 -1317.90902661742 0.000000000004 -1317.90902662 18 1.314494385813e+03 -4.563443157362e+03 1.206347769255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57975572e-01 1.09510363e+00 -1.24365948e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 7 6 6 6 6 6 6 6 1 1 1 0.008686816 -0.032756521 -0.003722003 -0.024385942 -0.027731429 0.005187069 0.041305522 -0.008456977 0.043384147 -0.055693902 0.008821822 -0.088817599 -0.026287497 0.017823548 -0.016825497 -0.006679532 0.005260562 0.000384695 -0.000191831 0.014057337 0.000245961 0.006860166 0.019632229 -0.001114271 -0.000773642 0.006401759 0.000867125 -0.008677579 0.009862901 0.002738160 0.066957279 -0.016189230 0.058107000 0.005588465 0.000668660 -0.002328373 -0.005147034 -0.002359132 0.001195407 -0.001561288 0.004964472 0.000698181 0.088817599 0.025690004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.95126230794 -1317.95142987307 -0.000167565128 -1317.95142990194 -0.000000028866 -1317.95143040294 -0.000000501008 -1317.95150244339 -0.000072040451 -1317.95150252356 -0.000000080169 -1317.95150221612 0.000000307442 -1317.95150273501 -0.000000518893 -1317.95150277606 -0.000000041046 -1317.95150277994 -0.000000003884 -1317.95150278008 -0.000000000134 -1317.95150278007 0.000000000004 -1317.95150278009 -0.000000000016 -1317.95150278 13 1.313477626595e+03 -4.506193646674e+03 1.178422510309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97496 1.00969 1.09575 0.91873 1.80210 1.78261 1.80243 0.22702 0.22877 0.22759 0.91920 0.66848 0.91652 0.90533 0.56293 0.95959 0.74384 1.22400 0.97485 1.00993 1.09376 0.92277 1.79163 1.79317 1.80246 0.22807 0.22782 0.22770 0.78349 0.80402 0.91570 0.73211 0.75883 0.96782 1.13263 0.85902 0.99238 0.84237 1.03349 1.16099 1.15691 0.20872 0.38159 0.39197 1.15889 0.83144 0.81500 0.52176 0.99029 1.10407 1.07510 -0.26774 0.32898 0.36062 1.17431 0.81418 0.76310 0.24726 0.81080 0.94007 0.84784 -0.00641 -0.27888 0.19363 1.17441 0.81390 0.73798 0.71817 0.91902 0.77654 0.86137 0.03216 0.00187 0.25268 1.17437 0.81409 0.75613 0.53837 0.93832 0.90355 0.77627 0.12399 0.10413 0.23725 1.17446 0.81396 0.74549 0.64806 0.84252 0.86682 0.83761 -0.10506 -0.02462 0.24514 1.17441 0.81419 0.75799 0.51200 0.90914 0.94420 0.75554 -0.04705 0.11922 0.23796 1.17438 0.81412 0.75467 0.52987 0.95476 0.88633 0.77470 0.16113 -0.03197 0.22609 1.17437 0.81467 0.77382 0.34706 0.93735 0.80925 0.80948 0.14859 0.14364 0.13697 0.51104 0.22841 0.50975 0.22482 0.51331 0.24090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O N C C C C C C C H H H 0.030457 -0.001992 -0.160079 0.081575 0.494105 -0.288087 -0.366488 -0.044369 -0.177601 -0.244091 -0.095191 0.260547 0.265427 0.245786 0.00000 -8.15854866e-01 1.33728886e+00 -1.16378278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0737 3.3990 -0.0296 3.9818 -85.8402 -70.4447 -77.2437 -1.1537 -0.0654 0.0283 -7.9973 7.3981 0.5992 -1.1537 -0.0654 0.0283 -8.0259 91.9769 -9.6739 18.8659 49.9954 -3.0498 27.8698 21.2309 -3.4640 -0.3798 -2466.2894 -944.4563 -83.0014 -23.5991 22.6116 -69.8660 11.8072 26.0659 13.4119 -511.4941 -379.2433 -195.1768 5.2059 7.6432 -15.1546 0 -1317.9515028 3.867E-9 4.349E-4 -5.9458308,5.5003249,0.445506,-0.8577557,-0.048596,0.0210735 C01 [X(C7H3Cl2N1O1)] -0.8158549 1.3372889 -0.0116378 @ 0.000086403 -0.000170863 0.000006701 -0.000398104 -0.000354104 0.000013081 0.000182526 -0.000109968 0.000041638 0.000246491 0.001806208 0.000868817 0.000066286 -0.001010987 -0.000367423 -0.000449870 0.000212425 0.000046189 -0.000276622 0.000095388 -0.000052205 0.000755015 0.000486244 -0.000040200 0.000201537 -0.000011970 -0.000013392 -0.000233774 -0.000068560 0.000034910 -0.000272502 -0.000857820 -0.000523552 0.000050098 -0.000006713 0.000005421 0.000027515 -0.000011126 -0.000023345 0.000015002 0.000001846 0.000003360 184.98699999999997 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033050 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H3Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.98699999999997 0 1 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15841.inp" -scrdir="/scratch/" chk=000033050-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 000033050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 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 (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| 0.001733 0.000432 0.186939 0.045909 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.044506e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.3420407636 132 300 132 47 47 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.98699999999997 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.270412 0.000000 4.522659 7.387996 0.000000 3.023100 5.235905 2.426230 0.000000 2.788415 4.131061 3.798763 1.373767 0.000000 1.801976 2.803329 4.674559 2.433851 1.428754 0.000000 4.109742 4.627914 4.693807 2.424253 1.420753 2.456783 0.000000 2.808016 1.808637 6.045727 3.712939 2.455361 1.410445 2.819527 0.000000 4.627500 4.090639 6.059730 3.707124 2.452796 2.825659 1.407850 2.434625 0.000000 4.123488 2.772760 6.642602 4.218297 2.844541 2.454607 2.450516 1.410289 1.411881 0.000000 3.640028 6.277877 1.218728 1.207645 2.580112 3.515070 3.530510 4.859984 4.870752 5.424223 0.000000 4.956402 5.721454 4.530556 2.646962 2.167989 3.441240 1.093563 3.912996 2.184518 3.447166 3.507022 0.000000 4.977524 2.882956 7.735528 5.311454 3.937693 3.438885 3.446151 2.169513 2.187754 1.093217 6.517238 4.359880 0.000000 5.721547 4.943512 6.840839 4.590805 3.442701 3.919706 2.170109 3.425205 1.094051 2.170764 5.695470 2.517587 2.516703 0.000000 C7H3Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.98699999999997 AuxInfo=1/0/N:9,10,7,11,8,5,6,2,1,4,3/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.2,11.1/rA:14ClClO1N2C3C3C3C3C3C3C2HHH/rB:;;;s4;s1s5;s5;s2s6;s7;s8s9;s3s4;s7;s10;s9;/rC:;;;;;;;;;;;;;; 1.3750850 0.5527048 0.3942939 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= 3240 NPrTT= 16169 LenC2= 2914 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1317.76149982541 -1317.66716212386 0.094337701546 -1317.83222613412 -0.165064010258 -1317.73303890613 0.099187227988 -1317.93826901976 -0.205230113632 -1317.94870209206 -0.010433072293 -1317.95132554899 -0.002623456932 -1317.95138472107 -0.000059172079 -1317.95139012258 -0.000005401514 -1317.95151578463 -0.000125662050 -1317.95151573179 0.000000052843 -1317.95151558496 0.000000146831 -1317.95151603248 -0.000000447519 -1317.95151610990 -0.000000077420 -1317.95151611365 -0.000000003754 -1317.95151611392 -0.000000000264 -1317.95151611395 -0.000000000032 -1317.95151611393 0.000000000015 -1317.95151611 18 1.313477822650e+03 -4.506194236836e+03 1.178422857309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.88D-15 2.22D-09 XBig12= 4.23D+02 1.50D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.88D-15 2.22D-09 XBig12= 1.61D+02 3.67D+00. 42 vectors produced by pass 2 Test12= 8.88D-15 2.22D-09 XBig12= 1.49D+00 2.32D-01. 42 vectors produced by pass 3 Test12= 8.88D-15 2.22D-09 XBig12= 3.16D-03 1.01D-02. 41 vectors produced by pass 4 Test12= 8.88D-15 2.22D-09 XBig12= 1.56D-06 1.44D-04. 13 vectors produced by pass 5 Test12= 8.88D-15 2.22D-09 XBig12= 1.79D-10 1.31D-06. 2 vectors produced by pass 6 Test12= 8.88D-15 2.22D-09 XBig12= 4.24D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.437 -10.531 117.080 0.372 -0.149 36.955 344.368 -38.202 239.540 1.859 -0.815 51.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.400S Tue May 2 23:24:38 2017 -100.72981 -100.72499 -18.82340 -14.06221 -10.05653 -10.00938 -9.99967 -9.99835 -9.94581 -9.94482 -9.94445 -9.20861 -9.20393 -7.03489 -7.03013 -7.02056 -7.01978 -7.01587 -7.01520 -1.02160 -0.91655 -0.85046 -0.79890 -0.78968 -0.73200 -0.69187 -0.63953 -0.57733 -0.53890 -0.47825 -0.47109 -0.43890 -0.43623 -0.42584 -0.41516 -0.41452 -0.39014 -0.37033 -0.36001 -0.33248 -0.31670 -0.30041 -0.29352 -0.28205 -0.27038 -0.24234 -0.23320 -0.08723 -0.07325 -0.06259 -0.01530 0.00646 0.00939 0.04215 0.08135 0.10176 0.11390 0.11845 0.15634 0.17563 0.18519 0.21282 0.21966 0.23712 0.25829 0.27347 0.28277 0.29049 0.31171 0.32606 0.32928 0.34547 0.34868 0.35668 0.36221 0.37536 0.38089 0.39336 0.42871 0.44665 0.48325 0.49758 0.50489 0.53156 0.56463 0.57290 0.58964 0.59613 0.61951 0.65128 0.65473 0.66966 0.70874 0.71917 0.73408 0.76699 0.78099 0.81155 0.84808 0.88126 0.88968 0.89690 0.93975 0.99134 1.00840 1.08248 1.11958 1.17281 1.19064 1.21172 1.31875 1.40529 1.60371 5.83959 5.84117 5.87365 5.87536 5.90009 5.94064 8.72036 8.89700 22.20957 22.34536 22.50432 22.52752 22.60273 22.62228 22.73400 31.46450 41.44902 217.61585 217.81151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O N C C C C C C C H H H 0.030452 -0.001980 -0.160070 0.081584 0.494151 -0.288044 -0.366518 -0.044364 -0.177620 -0.244114 -0.095239 0.260547 0.265425 0.245789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O N C C C C C C C 0.030452 -0.001980 -0.160070 0.081584 0.494151 -0.288044 -0.105970 -0.044364 0.068170 0.021311 -0.095239 0.00000 -7.30636070e-01 1.38570621e+00 -6.61712887e-04 1.63436673e+02 -1.05311649e+01 1.17079971e+02 3.72286833e-01 -1.48664469e-01 3.69553129e+01 -41.1600 -6.4530 0.0011 0.0019 0.0024 3.3199 5.2717 53.1571 116.3768 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 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 -41.1222 53.1253 116.3630 192.3057 209.2940 252.3158 275.6299 333.9638 405.3383 476.7859 481.8643 487.5723 502.9525 510.4445 552.6726 709.6293 712.0577 785.8828 791.5198 894.9544 971.3997 1016.5641 1075.9006 1143.8689 1156.8551 1201.3478 1347.4030 1398.8169 1415.3874 1537.2571 1556.3651 1600.4348 2399.4975 3154.5691 3172.8906 3185.1165 13.7968 17.6806 9.5854 30.1461 5.1631 14.6169 6.7020 19.7113 7.9502 11.8717 9.1717 12.3729 4.1586 7.7804 5.0616 2.8219 7.2651 1.5752 8.7550 1.3875 1.3370 7.5971 2.5428 2.6193 1.4946 1.4654 8.2718 2.6244 2.6371 9.5122 6.5347 8.0061 12.7467 1.0873 1.0931 1.0997 0.0137 0.0294 0.0765 0.6568 0.1333 0.5483 0.3000 1.2953 0.7696 1.5900 1.2547 1.7330 0.6198 1.1944 0.9109 0.8373 2.1703 0.5732 3.2317 0.6548 0.7433 4.6256 1.7342 2.0192 1.1785 1.2461 8.8480 3.0256 3.1126 13.2442 9.3260 12.0822 43.2402 6.3751 6.4836 6.5732 0.0640 0.1389 0.1897 0.0103 1.1030 0.5529 1.7426 0.3653 2.4393 14.2832 3.1978 26.8209 0.2041 4.4623 0.3217 14.1427 7.7749 71.1908 93.4136 1.2545 1.5002 16.3399 6.3115 26.5664 15.6759 21.0026 8.3255 50.5688 52.1995 2.0365 24.6333 63.1444 1579.0526 4.5520 2.2253 4.2674 17 17 8 7 6 6 6 6 6 6 6 1 1 1 -0.18 -0.13 0.00 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