Gaussian 09 GINC-KIMIK2072 CBGUSER 000117718 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 113.5773 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5230.inp" -scrdir="/scratch/" chk=000117718.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 28 14 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 4 7 5 6 8 9 10 11 12 13 14 15 16 2.0399 1.7187 1.8448 1.4532 1.4819 1.4854 1.1027 1.1063 1.0988 1.1047 1.1044 1.1046 1.1043 1.1064 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 3 3 4 2 2 5 2 2 2 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 113.1633 107.3911 105.5262 112.4233 106.906 111.2597 125.5888 121.7759 112.2188 111.1474 108.674 114.3379 107.5491 107.8256 107.0261 111.1345 110.9374 111.5884 107.3763 107.4938 108.1279 110.8479 111.321 111.5523 107.3741 108.2189 107.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 1 1 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 6 6 6 2 2 2 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 5 6 5 6 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 16 -94.2879 77.7171 27.5986 -160.3964 149.969 -38.0261 179.4237 -62.4124 57.0661 54.3131 172.4771 -68.0445 -65.5619 52.602 172.0805 -7.6212 -127.0091 112.3493 179.7169 60.329 -60.3126 125.2011 5.7526 -114.1276 -61.8168 178.7346 58.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 100 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 16 16 16 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= 2080 NPrTT= 9470 LenC2= 2013 LenP2D= 6661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.30D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00285 0.00580 0.01035 0.01481 0.04332 0.06223 0.06482 0.06955 0.07024 0.07092 0.07263 0.07272 0.10549 0.13875 0.15284 0.15952 0.15997 0.16000 0.16003 0.16065 0.16113 0.16282 0.16410 0.18340 0.19995 0.22007 0.23021 0.23560 0.24052 0.32972 0.33007 0.33179 0.33193 0.33207 0.33214 0.33242 0.33388 0.33774 0.33944 0.34143 0.34493 RFO step: Lambda=-2.57091904D-08. 1 2 0.00105622 0.00000070 0.00000055 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4.27056 3.31747 3.57293 2.83435 2.78836 2.79036 2.08698 2.08588 2.08541 2.08535 2.09473 2.09951 2.09475 2.08661 2.09906 1.98002 1.82017 1.81187 1.96402 1.86556 2.01957 2.14395 2.11511 1.97874 1.93601 1.91397 1.94467 1.89482 1.90036 1.87226 1.93434 1.91857 1.95529 1.88092 1.88754 1.88489 1.92026 1.92848 1.95556 1.88516 1.88667 1.88571 -1.41988 1.38133 0.64151 -2.84046 2.87701 -0.60496 3.12609 -1.06432 1.00586 0.97272 3.06549 -1.14751 -1.17906 0.91372 2.98389 -0.38042 -2.45784 1.72957 3.07755 1.00014 -1.09564 2.43513 0.35506 -1.74870 -1.01700 -3.09707 1.08235 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00016 -0.00014 -0.00001 0.00004 0.00009 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00006 -0.00016 -0.00007 0.00016 0.00006 0.00006 0.00018 0.00017 -0.00014 0.00017 0.00002 0.00010 -0.00010 -0.00013 -0.00006 0.00007 0.00005 -0.00019 0.00005 -0.00002 0.00006 0.00002 0.00008 -0.00018 0.00005 0.00004 0.00000 0.00042 0.00117 0.00028 0.00103 0.00051 0.00125 0.00043 0.00042 0.00041 0.00052 0.00051 0.00051 0.00026 0.00025 0.00025 0.00163 0.00150 0.00152 0.00088 0.00075 0.00077 -0.00151 -0.00164 -0.00158 -0.00078 -0.00091 -0.00084 0.00011 -0.00003 0.00007 0.00000 -0.00007 -0.00008 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00022 0.00007 0.00011 -0.00001 0.00006 0.00002 0.00008 0.00004 0.00014 -0.00011 -0.00016 0.00009 0.00007 -0.00002 -0.00009 0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00006 0.00003 0.00000 0.00001 -0.00005 0.00046 -0.00027 0.00024 -0.00011 0.00040 0.00039 0.00051 0.00032 0.00050 0.00062 0.00043 0.00036 0.00048 0.00029 0.00039 0.00040 0.00035 -0.00009 -0.00009 -0.00014 -0.00034 -0.00032 -0.00029 0.00012 0.00015 0.00017 0.00025 -0.00019 -0.00008 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00008 -0.00038 -0.00001 0.00027 0.00005 0.00012 0.00020 0.00025 -0.00010 0.00030 -0.00009 -0.00007 -0.00002 -0.00006 -0.00008 -0.00002 0.00010 -0.00015 0.00006 -0.00003 0.00005 0.00004 -0.00002 -0.00013 0.00008 0.00003 0.00001 0.00037 0.00163 0.00001 0.00127 0.00039 0.00165 0.00082 0.00093 0.00073 0.00102 0.00113 0.00093 0.00062 0.00074 0.00054 0.00202 0.00189 0.00186 0.00079 0.00067 0.00063 -0.00185 -0.00196 -0.00187 -0.00066 -0.00076 -0.00067 4.27081 3.31728 3.57285 2.83434 2.78833 2.79036 2.08697 2.08589 2.08543 2.08534 2.09474 2.09950 2.09475 2.08658 2.09905 1.97994 1.81979 1.81186 1.96429 1.86561 2.01968 2.14415 2.11535 1.97865 1.93632 1.91388 1.94460 1.89480 1.90030 1.87218 1.93432 1.91867 1.95514 1.88097 1.88751 1.88494 1.92030 1.92846 1.95543 1.88524 1.88671 1.88571 -1.41951 1.38296 0.64152 -2.83919 2.87740 -0.60331 3.12690 -1.06339 1.00659 0.97373 3.06662 -1.14658 -1.17844 0.91445 2.98443 -0.37841 -2.45594 1.73143 3.07834 1.00081 -1.09500 2.43328 0.35310 -1.75057 -1.01766 -3.09784 1.08168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.003606 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.220214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 4 7 5 6 8 9 10 11 12 13 14 15 16 2.2599 1.7555 1.8907 1.4999 1.4755 1.4766 1.1044 1.1038 1.1036 1.1035 1.1085 1.111 1.1085 1.1042 1.1108 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 3 3 4 2 2 5 2 2 2 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 113.447 104.288 103.8126 112.5301 106.8889 115.7126 122.8393 121.1866 113.3737 110.9255 109.6624 111.4213 108.5651 108.8825 107.2726 110.8293 109.9257 112.03 107.7687 108.1484 107.9964 110.0229 110.4937 112.0452 108.0115 108.0985 108.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 7 7 1 1 1 3 3 3 7 7 7 2 2 2 6 6 6 2 2 2 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 5 6 5 6 5 6 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 14 15 16 14 15 -81.3532 79.1444 36.756 -162.7464 164.8406 -34.6618 179.1117 -60.9812 57.6313 55.7326 175.6397 -65.7477 -67.5551 52.3521 170.9646 -21.7967 -140.8236 99.0972 176.3308 57.3039 -62.7753 139.5226 20.3434 -100.1933 -58.27 -177.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5773 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.039901 0.000000 3.142177 1.718695 0.000000 3.132754 1.844814 2.962454 0.000000 4.093375 2.848575 1.481899 3.392322 0.000000 3.875079 2.801645 1.485428 4.339310 2.463189 0.000000 2.803566 1.453198 2.553099 2.731167 3.912664 3.051000 0.000000 4.121487 2.467186 3.174133 1.102677 3.430810 4.495550 3.067532 0.000000 3.299592 2.436030 3.882407 1.106320 4.471568 5.153678 2.939272 1.781994 0.000000 3.335462 2.506267 3.325438 1.098770 3.354932 4.792004 3.674275 1.779038 1.772881 0.000000 4.111729 2.908116 2.144012 2.831364 1.104668 3.427718 4.143205 2.867660 3.923794 2.534175 0.000000 5.091052 3.609564 2.141370 4.034465 1.104420 2.737846 4.427280 3.779464 5.120142 4.095381 1.780096 0.000000 4.295367 3.527589 2.149591 4.219748 1.104606 2.747644 4.655894 4.418677 5.263431 4.012627 1.781587 1.788589 0.000000 4.906179 3.561727 2.143236 4.875580 2.749080 1.104274 3.641080 4.787957 5.734111 5.371270 3.757473 2.560632 3.139966 0.000000 3.712511 2.828430 2.150775 4.557115 3.429984 1.106432 2.606251 4.792955 5.180184 5.172420 4.276976 3.758289 3.758060 1.781375 0.000000 4.096797 3.497951 2.152106 5.048722 2.736669 1.104426 3.938536 5.322652 5.885767 5.324163 3.754816 3.104492 2.557554 1.789352 1.781133 0.000000 2.8517981 1.5965001 1.2508745 -9.88278 -9.15605 -6.97778 -6.96944 -6.96918 -5.10485 -3.51748 -3.51412 -3.51287 -0.81618 -0.75110 -0.64731 -0.63985 -0.57619 -0.47429 -0.41575 -0.40483 -0.40333 -0.37505 -0.36182 -0.34955 -0.33065 -0.32731 -0.32404 -0.31614 -0.26707 -0.25658 -0.18386 0.03039 0.04608 0.04946 0.08856 0.09704 0.11241 0.12082 0.13258 0.14374 0.16382 0.16854 0.17958 0.19013 0.19552 0.20107 0.23571 0.25159 0.26474 0.27459 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0.13135 -0.00129 -0.04585 -0.03392 0.02430 0.03968 0.03003 -0.02719 -0.12066 -0.13760 0.07671 0.01783 -0.00244 -0.00491 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74379 1.22409 0.97349 1.01260 1.05991 0.97067 1.79778 1.79316 1.79921 0.22774 0.22780 0.22774 0.85883 0.80298 0.87624 0.92474 0.84542 0.94625 0.74955 1.22058 0.89510 1.08661 0.83522 0.33355 1.97538 1.97474 1.97897 0.01044 0.00889 0.00735 0.42984 0.45215 0.50416 0.12778 0.14238 0.31084 1.15919 0.83136 0.79885 0.77092 0.97132 1.09563 1.01063 0.21991 0.39550 0.26687 1.17411 0.81446 0.70612 0.81743 0.92837 0.93265 0.92310 0.26626 0.24294 0.25018 1.17430 0.81442 0.73371 0.68293 0.93217 0.90567 0.83038 0.19515 0.18103 0.11901 1.17431 0.81442 0.73510 0.67378 0.84640 0.90261 0.91745 0.12685 0.17790 0.19267 0.51437 0.55428 0.50180 0.24556 0.50017 0.23668 0.50313 0.23394 0.51433 0.25879 0.51376 0.26302 0.51382 0.26069 0.51378 0.26241 0.51243 0.26204 0.51345 0.25955 1.7493 -2.2922 -0.1106 2.8856 -52.4940 -56.3290 -52.1274 5.0786 -0.6159 1.3241 1.1562 -2.6789 1.5227 5.0786 -0.6159 1.3241 59.7109 -44.9560 -24.1453 26.3539 -19.4430 -4.8464 18.2780 -12.2673 -6.7352 1.1543 -779.1253 -478.4401 -228.4017 62.3330 24.3082 60.0386 -36.6077 31.0565 -31.6646 -219.7771 -164.0388 -113.1528 -13.1229 9.5607 20.6778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5773 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.259883 0.000000 3.368403 1.755529 0.000000 3.284947 1.890712 3.033199 0.000000 4.122974 2.840510 1.475535 3.446300 0.000000 4.074274 2.819013 1.476592 4.403036 2.467038 0.000000 2.995862 1.499876 2.619430 2.878387 3.997502 3.067630 0.000000 4.296464 2.507183 3.249381 1.104381 3.566158 4.575236 3.231903 0.000000 3.408735 2.489497 3.960302 1.103798 4.510555 5.230903 3.110520 1.792834 0.000000 3.401973 2.513302 3.334054 1.103550 3.311418 4.788804 3.780694 1.796196 1.777511 0.000000 4.156083 2.892452 2.133762 2.853225 1.103518 3.422274 4.222173 2.951811 3.929067 2.481902 0.000000 5.177647 3.676209 2.126212 4.191068 1.108484 2.710428 4.622509 4.043913 5.283358 4.128385 1.786921 0.000000 4.130042 3.436054 2.154382 4.187297 1.111014 2.785937 4.639279 4.496520 5.187476 3.880367 1.793283 1.795571 0.000000 5.139194 3.655964 2.128366 5.008690 2.719648 1.108493 3.832724 4.956854 5.909133 5.392772 3.713939 2.489954 3.141259 0.000000 4.053683 2.845635 2.131009 4.585983 3.420350 1.104187 2.541493 4.781654 5.239725 5.168660 4.250853 3.711159 3.798489 1.790228 0.000000 4.087443 3.423033 2.155312 5.061665 2.780412 1.110773 3.813076 5.389257 5.873223 5.283258 3.800071 3.119092 2.639623 1.796546 1.792432 0.000000 2.6644689 1.4792505 1.1898796 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 9470 LenC2= 2005 LenP2D= 6621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 8.07D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -923.976046395106 -924.005390556672 -0.029344161566 -924.132914693068 -0.127524136396 -924.147011896782 -0.014097203715 -924.159447428349 -0.012435531567 -924.159581654885 -0.000134226536 -924.159596522252 -0.000014867367 -924.159596993653 -0.000000471401 -924.159434129707 0.000162863946 -924.159434445068 -0.000000315361 -924.159434441613 0.000000003455 -924.159434462431 -0.000000020818 -924.159434462484 -0.000000000053 -924.159434462558 -0.000000000074 -924.159434462552 0.000000000006 -924.159434463 15 9.213638315295e+02 -2.958893738645e+03 7.281371879745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88218378e-01 -9.01824736e-01 -4.34976567e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 7 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031116686 0.055060259 -0.019935956 0.020223677 -0.039807573 0.012996629 0.029183072 -0.003490715 -0.007858791 -0.011435556 -0.013767233 -0.001741717 -0.007324100 0.001688146 0.003628084 -0.006890204 -0.001246779 0.001222607 0.001002126 0.002707592 0.018597451 0.000545296 -0.001144247 0.000784880 -0.000124095 -0.001163219 -0.001076814 -0.000198866 0.001249047 -0.003255330 -0.000508094 0.000363530 0.001116280 0.002733896 -0.001341721 0.001542554 0.001621668 0.002524042 -0.002310820 0.002446834 -0.002528642 -0.000042545 -0.001345188 -0.001197322 -0.001037398 0.001186219 0.002094836 -0.002629113 0.055060259 0.013194998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.174507907457 -924.174518250204 -0.000010342746 -924.174517979348 0.000000270856 -924.174518323121 -0.000000343773 -924.174518324097 -0.000000000976 -924.174518324404 -0.000000000307 -924.174518324416 -0.000000000013 -924.174518324411 0.000000000006 -924.174518324 8 9.209325963592e+02 -2.935241393798e+03 7.165964479630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -100.657472 -65.494888 -14.003713 -9.928140 -9.926430 -9.893746 -9.136678 -6.959027 -6.950536 -6.950263 -5.114724 -3.527277 -3.524755 -3.523351 -0.825465 -0.708232 -0.652229 -0.643425 -0.577601 -0.478309 -0.418603 -0.408318 -0.406578 -0.376998 -0.366635 -0.353883 -0.337472 -0.324655 -0.313961 -0.305936 -0.247620 -0.242272 -0.193246 -0.012870 0.030761 0.037275 0.068715 0.094110 0.102559 0.112432 0.126906 0.144452 0.148657 0.161307 0.179381 0.183962 0.189397 0.199694 0.227405 0.252378 0.258932 0.266504 0.291152 0.311374 0.325485 0.353836 0.362635 0.398618 0.412784 0.444244 0.474771 0.611276 0.650322 0.690144 0.715700 0.750047 0.779889 0.787218 0.867346 0.878667 0.911993 0.965654 0.985174 1.030150 1.039273 1.056889 1.091803 1.103055 1.115824 1.179562 1.231000 1.319856 4.786084 4.897505 4.965880 5.449372 5.923060 5.934135 5.965252 8.673730 22.507020 22.564151 22.578086 31.460601 142.777748 217.542840 137.017094 92.155552 22.050337 15.958775 15.958919 15.955701 21.397545 20.482490 20.495068 20.495347 13.058991 12.098629 12.097022 12.097669 1.813581 2.973801 1.420263 1.453839 1.569676 1.475980 1.183798 1.033025 1.262273 1.003592 1.033431 1.027086 1.195608 1.367509 1.351083 1.838041 2.226084 2.215614 1.702877 2.327836 1.286800 1.355729 1.399505 1.343239 1.188945 1.026594 0.998793 0.949944 1.116548 1.033551 1.234322 1.149391 1.269689 1.344784 1.335942 1.314343 1.414946 1.483595 1.541452 1.332766 1.125924 2.515895 1.755129 2.484137 2.413105 2.242812 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-0.03829 -0.03906 0.01167 -0.05551 -0.04644 0.05986 -0.04051 -0.03186 -0.01613 0.02507 -0.01326 0.01351 -0.18500 -0.22734 -0.03612 -0.08788 0.18775 -0.23359 0.62728 0.36398 0.02801 0.56711 -0.51528 0.26254 0.41122 -0.63996 -0.07503 -0.41522 0.31386 -0.00566 0.00597 0.03276 0.02279 -0.00677 -0.00091 0.00298 -0.00292 0.02303 0.00688 -0.00706 0.01249 0.00371 -0.00047 0.00001 -0.00001 -0.00027 -0.00056 0.00446 -0.00022 0.00032 -0.00007 -0.00016 -0.00009 0.00014 -0.00224 -0.00008 0.00079 -0.00522 -0.00157 0.00018 0.00214 -0.01920 0.01947 -0.05203 0.05135 -0.07942 0.03045 0.01180 0.11237 -0.03055 -0.04841 -0.05162 0.02927 -0.02361 -0.02333 -0.15526 0.05715 0.22866 0.03527 -0.04742 -0.47797 0.49489 -0.77448 -0.55369 -0.11056 -0.76172 -0.14555 0.47498 1.85538 0.27536 0.18990 -0.25558 -0.15977 -0.15261 0.12325 0.06562 -0.16600 -0.03620 -0.17834 -0.35828 -0.16257 0.56868 0.01283 -0.12784 0.38574 0.30342 -0.23544 0.02980 0.28029 -0.37472 -0.40623 0.32588 -0.82633 1.22937 -0.70278 -0.97674 0.06543 -0.73234 1.24556 -0.25022 -0.62736 0.94118 0.51529 -0.10577 -0.00454 0.11992 0.01433 -0.04384 -0.00502 0.01719 0.00848 0.01748 -0.02456 -0.12540 -0.09535 0.12149 0.01354 0.00180 -0.00475 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22407 0.97372 1.01326 1.06064 0.96965 1.79726 1.79249 1.79823 0.22874 0.22900 0.22865 0.84102 0.78009 0.85389 0.96056 0.89134 0.97083 0.74958 1.22052 0.89621 1.08623 0.82594 0.40586 1.97378 1.97252 1.97667 0.01159 0.01072 0.00872 0.40606 0.41461 0.47165 0.12290 0.18719 0.31062 1.15926 0.83129 0.80587 0.77438 0.96565 1.09308 0.99580 0.23273 0.39914 0.24907 1.17415 0.81449 0.70599 0.82690 0.92348 0.91594 0.92254 0.26667 0.23897 0.24664 1.17430 0.81441 0.73355 0.68598 0.93716 0.91550 0.81701 0.19921 0.18719 0.10391 1.17431 0.81442 0.73521 0.67528 0.84735 0.90024 0.92021 0.12775 0.17273 0.19009 0.49527 0.56789 0.50101 0.24757 0.50033 0.23115 0.50113 0.23541 0.51449 0.25779 0.51129 0.26426 0.51046 0.26062 0.51136 0.26597 0.51258 0.26352 0.51046 0.26098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Si N C C C H H H H H H H H H H -0.357247 0.948626 -0.506265 -1.035766 -0.568229 -0.557581 -0.063157 0.251421 0.268523 0.263460 0.227724 0.224453 0.228913 0.222672 0.223895 0.228561 0.00000 8.82018440e-01 -1.14572973e+00 1.18298827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2419 -2.9122 0.3007 3.6874 -53.1594 -57.6870 -51.9111 6.5605 -1.4900 1.9011 1.0931 -3.4345 2.3414 6.5605 -1.4900 1.9011 64.2346 -49.1421 -16.1972 28.3214 -22.8768 -1.4528 19.0171 -13.1391 -4.0848 0.5766 -809.2767 -511.7653 -236.6680 77.1447 4.2604 77.2479 -17.3241 12.7149 -12.8865 -233.8704 -173.0632 -120.1404 -4.1565 1.1291 24.8070 0 -924.1745183 3.514E-9 1.725E-5 0.8126906,-2.553487,1.7407964,4.8775688,-1.1077924,1.4134144 C01 [X(C3H10Cl1N1Si1)] 0.8820184 -1.1457297 0.1182988 @ -0.000030489 -0.000017569 -0.000005893 0.000036761 -0.000044835 0.000021193 -0.000035542 0.000052814 -0.000024294 0.000022955 -0.000027411 0.000024283 0.000005847 0.000000198 0.000006749 0.000008788 0.000003490 0.000006353 0.000005648 -0.000005000 0.000003563 -0.000004944 -0.000015132 0.000002233 0.000002501 -0.000008325 0.000000397 0.000012069 -0.000011452 -0.000000261 0.000003918 0.000005636 0.000002643 0.000007022 0.000011699 -0.000004715 -0.000006832 0.000010107 -0.000002561 -0.000001497 0.000019122 -0.000008273 -0.000011098 0.000011762 -0.000011966 -0.000015107 0.000014894 -0.000009450 113.5773 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000117718 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H10ClNSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 113.5773 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5796.inp" -scrdir="/scratch/" chk=000117718-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 000117718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 28 14 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000092 0.033892 0.011815 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.773367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.5378060227 96 208 96 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5773 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.259884 0.000000 3.368403 1.755529 0.000000 3.284948 1.890712 3.033199 0.000000 4.122974 2.840510 1.475535 3.446300 0.000000 4.074275 2.819013 1.476593 4.403036 2.467038 0.000000 2.995862 1.499876 2.619429 2.878387 3.997502 3.067630 0.000000 4.296464 2.507183 3.249381 1.104381 3.566158 4.575236 3.231902 0.000000 3.408735 2.489497 3.960301 1.103798 4.510555 5.230904 3.110520 1.792833 0.000000 3.401973 2.513302 3.334053 1.103550 3.311418 4.788804 3.780695 1.796196 1.777511 0.000000 4.156083 2.892451 2.133761 2.853225 1.103518 3.422274 4.222173 2.951811 3.929067 2.481902 0.000000 5.177647 3.676209 2.126212 4.191068 1.108484 2.710428 4.622509 4.043913 5.283358 4.128385 1.786922 0.000000 4.130042 3.436054 2.154382 4.187297 1.111014 2.785936 4.639279 4.496520 5.187475 3.880367 1.793284 1.795571 0.000000 5.139195 3.655964 2.128367 5.008690 2.719648 1.108494 3.832725 4.956854 5.909133 5.392772 3.713939 2.489954 3.141259 0.000000 4.053684 2.845635 2.131009 4.585983 3.420350 1.104187 2.541493 4.781653 5.239725 5.168660 4.250852 3.711158 3.798489 1.790229 0.000000 4.087443 3.423033 2.155313 5.061666 2.780413 1.110773 3.813075 5.389257 5.873223 5.283259 3.800072 3.119093 2.639624 1.796546 1.792432 0.000000 C3H10ClNSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.5773 AuxInfo=1/0/N:5,6,4,1,3,2/E:(1,2)/rA:16ClSiNCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 2.6644684 1.4792504 1.1898793 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= 2080 NPrTT= 9470 LenC2= 2005 LenP2D= 6621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 8.07D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -923.995553344608 -924.001500112318 -0.005946767709 -924.127389606230 -0.125889493912 -924.154516525072 -0.027126918842 -924.174399382522 -0.019882857450 -924.174531524718 -0.000132142196 -924.174585135372 -0.000053610654 -924.174586081699 -0.000000946327 -924.174536538490 0.000049543209 -924.174536681751 -0.000000143261 -924.174536685575 -0.000000003824 -924.174536714762 -0.000000029187 -924.174536716191 -0.000000001429 -924.174536716224 -0.000000000033 -924.174536716221 0.000000000003 -924.174536716 15 9.209325829445e+02 -2.935241360034e+03 7.165964343505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11793337. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.08D-15 1.96D-09 XBig12= 1.08D+02 7.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.08D-15 1.96D-09 XBig12= 1.11D+01 7.27D-01. 48 vectors produced by pass 2 Test12= 4.08D-15 1.96D-09 XBig12= 2.73D-02 3.73D-02. 48 vectors produced by pass 3 Test12= 4.08D-15 1.96D-09 XBig12= 6.00D-06 5.83D-04. 21 vectors produced by pass 4 Test12= 4.08D-15 1.96D-09 XBig12= 1.68D-10 1.90D-06. 3 vectors produced by pass 5 Test12= 4.08D-15 1.96D-09 XBig12= 6.81D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 216 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.925 1.635 70.541 -1.427 -1.466 61.575 134.331 12.917 106.731 -7.659 -5.918 98.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT218.400S Tue Oct 3 16:03:03 2017 -100.65747 -65.49489 -14.00372 -9.92813 -9.92643 -9.89374 -9.13668 -6.95902 -6.95054 -6.95026 -5.11473 -3.52728 -3.52476 -3.52336 -0.82546 -0.70823 -0.65223 -0.64342 -0.57760 -0.47831 -0.41860 -0.40832 -0.40658 -0.37700 -0.36663 -0.35388 -0.33747 -0.32465 -0.31396 -0.30593 -0.24763 -0.24228 -0.19325 -0.01288 0.03075 0.03728 0.06871 0.09411 0.10257 0.11242 0.12690 0.14443 0.14864 0.16132 0.17939 0.18397 0.18941 0.19970 0.22740 0.25239 0.25895 0.26651 0.29115 0.31137 0.32549 0.35382 0.36266 0.39861 0.41279 0.44420 0.47474 0.61124 0.65033 0.69015 0.71573 0.75006 0.77991 0.78723 0.86734 0.87866 0.91200 0.96565 0.98518 1.03015 1.03928 1.05689 1.09180 1.10306 1.11583 1.17957 1.23102 1.31986 4.78608 4.89750 4.96588 5.44936 5.92306 5.93412 5.96525 8.67374 22.50702 22.56416 22.57809 31.46059 142.77774 217.54284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Si N C C C H H H H H H H H H H -0.357126 0.948425 -0.506227 -1.035758 -0.568096 -0.557545 -0.063176 0.251415 0.268519 0.263479 0.227704 0.224390 0.228876 0.222658 0.223896 0.228567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Si N C C C -0.357126 0.885249 -0.506227 -0.252345 0.112874 0.117576 0.00000 1.19037917e+00 8.02205853e-01 -2.10048108e-01 8.39252667e+01 1.63453230e+00 7.05414036e+01 -1.42671114e+00 -1.46620114e+00 6.15750273e+01 -7.2766 -0.0023 -0.0020 0.0027 7.6390 21.7733 56.4637 95.8670 152.5893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.1805 95.7504 152.5647 176.3526 178.4312 190.2197 194.9172 303.0750 340.7975 372.8247 406.8661 622.5648 668.6401 751.5444 786.1693 893.0130 907.8775 994.3016 1062.8019 1087.6845 1136.7957 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