Gaussian 09 GINC-KIMIK2032 CBGUSER 000141243 EM64L-G09RevD.01 14-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 140.17379999999997 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25357.inp" -scrdir="/scratch/" chk=000141243.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 000141243 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 28 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 7 3 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7448 1.8517 1.8516 1.8544 1.2459 1.4628 1.5283 1.5283 1.5284 1.0944 1.0944 1.0943 1.0944 1.0944 1.0944 1.0944 1.0944 1.0943 1.0963 1.096 1.096 1.0962 1.0962 1.0953 1.096 1.096 1.0963 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 5 5 6 1 2 3 3 3 8 8 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 3 4 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.4119 107.3967 105.6584 112.5381 111.7029 111.6981 112.9123 111.7533 108.3969 107.8588 108.4116 110.6072 110.8486 110.6144 111.4053 111.1777 110.9553 107.7818 107.6394 107.7091 111.394 110.9675 111.1817 107.636 107.7786 107.7105 111.1548 111.154 110.9821 107.8221 107.7858 107.7849 111.1711 110.7981 112.4844 107.6986 107.3831 107.0726 111.1004 111.1029 111.348 107.1595 107.9777 107.9764 112.4733 110.8028 111.1704 107.089 107.3682 107.7049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 8 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 60.0026 -61.2774 179.3692 -62.7563 57.4855 177.3329 55.2391 175.4809 -64.6717 -178.177 -57.9353 61.9121 62.6524 -177.4404 -57.5804 -55.352 64.5552 -175.5847 178.0616 -62.0311 57.8289 -60.0604 60.0475 179.9927 56.4299 176.5378 -63.517 -176.5301 -56.4222 63.523 179.9813 59.9982 179.7903 -60.4007 55.3678 175.0932 -65.099 -62.6888 57.0365 176.8443 174.2387 -66.0359 53.7718 59.6042 -59.5977 -179.9968 177.9892 58.7873 -61.6118 -58.8026 -178.0045 61.5965 64.9963 -175.1792 -55.4433 -53.8657 65.9588 -174.3052 -176.934 -57.1096 62.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4839 LenP2D= 15902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00114 0.00342 0.00386 0.00423 0.00773 0.01025 0.01376 0.02748 0.04195 0.05232 0.05594 0.05633 0.05635 0.05671 0.05690 0.05765 0.05948 0.06120 0.06196 0.06208 0.06261 0.06271 0.06379 0.07858 0.08015 0.08823 0.14037 0.14171 0.14620 0.15554 0.15916 0.15993 0.15996 0.16002 0.16007 0.16016 0.16034 0.16070 0.16083 0.16165 0.16181 0.16256 0.16325 0.16394 0.16993 0.17045 0.17307 0.18305 0.19961 0.22111 0.22426 0.22565 0.27060 0.29790 0.30101 0.31292 0.33266 0.34088 0.34113 0.34134 0.34148 0.34169 0.34201 0.34243 0.34258 0.34287 0.34306 0.34311 0.34315 0.34321 0.34335 0.34385 0.34534 0.34743 0.34895 0.46084 0.87869 RFO step: Lambda=-2.32383285D-07. 1 2 3 0.00219683 0.00000358 0.00000000 0.00000233 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.53670 3.60711 3.60484 3.60099 2.43477 2.90080 2.90902 2.93024 2.92795 2.08808 2.08749 2.08897 2.08789 2.08891 2.08760 2.08800 2.08741 2.08881 2.08548 2.08936 2.08611 2.08695 2.08793 2.08842 2.08817 2.08859 2.08698 1.96170 1.80641 1.80906 1.96224 1.97076 1.94136 2.04742 2.01028 1.99394 1.81637 1.81929 1.95058 1.95120 1.92387 1.91553 1.93861 1.94324 1.87728 1.89690 1.89054 1.93965 1.93915 1.92180 1.88751 1.88648 1.88753 1.93903 1.92331 1.93939 1.88504 1.88565 1.88966 1.93909 1.91353 1.93875 1.90241 1.86807 1.90092 1.92826 1.93434 1.92010 1.89164 1.89626 1.89229 1.93456 1.92071 1.92860 1.89169 1.89108 1.89622 0.11037 -2.01116 2.24389 -0.73428 1.33935 -2.83530 1.29572 -2.91383 -0.80529 -2.77338 -0.69975 1.40879 1.26628 -2.91429 -0.82351 -0.85489 1.24773 -2.94468 -3.08462 -0.98201 1.10877 -1.19046 0.89811 2.99271 0.93703 3.02560 -1.16299 -3.12105 -1.03247 1.06212 3.13129 -0.01945 2.11234 -2.15404 1.02515 3.12906 -1.05230 -1.03137 1.07254 -3.10882 3.08591 -1.09337 1.00846 0.89890 -1.19815 2.99250 3.05909 0.96204 -1.13050 -1.04294 -3.13998 1.05066 1.20383 -2.98703 -0.89287 -0.95861 1.13371 -3.05531 -3.13941 -1.04710 1.04707 -0.00006 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00012 0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00008 0.00001 0.00002 -0.00005 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00037 -0.00036 0.00008 0.00009 -0.00009 0.00001 -0.00040 0.00032 -0.00001 0.00000 0.00006 -0.00001 0.00014 0.00004 0.00003 0.00001 0.00001 0.00007 -0.00002 -0.00010 -0.00004 0.00007 -0.00001 0.00004 0.00005 -0.00001 0.00009 0.00077 0.00002 0.00003 -0.00008 -0.00077 -0.00052 0.00012 0.00038 0.00036 -0.00099 0.00005 -0.00017 0.00036 0.00055 0.00006 -0.00032 0.00000 -0.00016 -0.00014 0.00076 -0.00054 0.00032 -0.00028 0.00001 -0.00028 0.00014 -0.00013 0.00012 -0.00007 -0.00004 -0.00002 -0.00041 0.00009 0.00006 -0.00011 0.00027 0.00011 0.00021 -0.00019 0.00018 -0.00018 0.00011 -0.00013 -0.00030 0.00007 0.00025 0.00003 0.00006 -0.00011 -0.00087 -0.00143 -0.00090 -0.00058 -0.00019 -0.00054 0.00048 0.00087 0.00052 -0.00062 -0.00023 -0.00058 -0.00200 -0.00221 -0.00270 -0.00261 -0.00282 -0.00331 -0.00189 -0.00210 -0.00259 0.00059 0.00050 0.00046 0.00067 0.00059 0.00055 0.00001 -0.00008 -0.00012 -0.00136 0.00214 0.00267 0.00282 0.00098 0.00064 0.00087 0.00022 -0.00013 0.00011 -0.00017 -0.00051 -0.00028 -0.00159 -0.00138 -0.00120 -0.00087 -0.00065 -0.00048 -0.00078 -0.00057 -0.00039 0.00052 0.00041 0.00048 0.00080 0.00069 0.00076 0.00059 0.00048 0.00055 -0.00021 0.00005 0.00005 0.00012 0.00001 0.00003 -0.00003 -0.00021 0.00020 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00009 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00029 0.00009 0.00007 -0.00006 -0.00014 -0.00021 0.00021 -0.00002 -0.00023 0.00012 -0.00003 0.00010 0.00007 -0.00003 0.00030 -0.00010 -0.00019 -0.00007 0.00004 0.00004 0.00010 -0.00015 -0.00009 0.00002 0.00002 0.00012 0.00010 -0.00010 -0.00011 0.00008 0.00003 0.00001 -0.00007 0.00010 -0.00006 -0.00014 -0.00004 0.00021 -0.00010 0.00016 0.00018 -0.00006 -0.00016 -0.00003 0.00003 -0.00003 -0.00020 0.00007 0.00010 0.00004 -0.00258 -0.00271 -0.00254 -0.00240 -0.00236 -0.00251 -0.00214 -0.00210 -0.00225 -0.00259 -0.00255 -0.00271 0.00118 0.00117 0.00116 0.00081 0.00079 0.00079 0.00122 0.00121 0.00120 -0.00015 -0.00006 -0.00019 0.00017 0.00026 0.00013 -0.00021 -0.00011 -0.00024 0.00057 0.00096 0.00103 0.00103 0.00051 0.00035 0.00064 0.00045 0.00029 0.00057 0.00036 0.00020 0.00049 -0.00092 -0.00089 -0.00107 -0.00108 -0.00104 -0.00123 -0.00094 -0.00090 -0.00109 0.00045 0.00053 0.00044 0.00071 0.00079 0.00070 0.00056 0.00064 0.00054 -0.00021 -0.00032 -0.00031 0.00020 0.00010 -0.00006 -0.00002 -0.00061 0.00052 -0.00004 -0.00001 0.00007 -0.00002 0.00014 0.00002 0.00002 0.00002 0.00001 0.00016 -0.00002 -0.00013 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00038 0.00086 0.00010 -0.00004 -0.00022 -0.00098 -0.00031 0.00010 0.00015 0.00047 -0.00102 0.00015 -0.00010 0.00033 0.00085 -0.00003 -0.00052 -0.00007 -0.00012 -0.00010 0.00085 -0.00069 0.00023 -0.00026 0.00002 -0.00016 0.00024 -0.00023 0.00000 0.00000 0.00000 -0.00002 -0.00047 0.00019 0.00000 -0.00026 0.00024 0.00032 0.00011 -0.00003 0.00036 -0.00024 -0.00005 -0.00017 -0.00028 0.00004 0.00004 0.00010 0.00016 -0.00006 -0.00344 -0.00415 -0.00344 -0.00298 -0.00255 -0.00305 -0.00166 -0.00123 -0.00173 -0.00321 -0.00278 -0.00328 -0.00081 -0.00104 -0.00154 -0.00180 -0.00202 -0.00252 -0.00066 -0.00089 -0.00139 0.00044 0.00045 0.00027 0.00084 0.00085 0.00068 -0.00020 -0.00019 -0.00036 -0.00079 0.00311 0.00370 0.00385 0.00149 0.00099 0.00150 0.00067 0.00016 0.00068 0.00019 -0.00031 0.00021 -0.00251 -0.00227 -0.00227 -0.00194 -0.00170 -0.00170 -0.00172 -0.00147 -0.00148 0.00097 0.00094 0.00092 0.00151 0.00149 0.00146 0.00115 0.00112 0.00109 3.53649 3.60679 3.60453 3.60119 2.43487 2.90074 2.90900 2.92963 2.92846 2.08804 2.08748 2.08904 2.08787 2.08905 2.08761 2.08801 2.08743 2.08882 2.08564 2.08934 2.08598 2.08696 2.08800 2.08841 2.08816 2.08861 2.08700 1.96208 1.80726 1.80916 1.96220 1.97054 1.94038 2.04712 2.01038 1.99409 1.81685 1.81827 1.95073 1.95110 1.92420 1.91638 1.93857 1.94273 1.87721 1.89678 1.89044 1.94050 1.93846 1.92203 1.88724 1.88650 1.88737 1.93927 1.92308 1.93940 1.88504 1.88565 1.88965 1.93861 1.91372 1.93874 1.90215 1.86831 1.90124 1.92837 1.93431 1.92046 1.89140 1.89621 1.89213 1.93428 1.92075 1.92865 1.89179 1.89124 1.89616 0.10692 -2.01530 2.24045 -0.73726 1.33680 -2.83835 1.29406 -2.91506 -0.80702 -2.77659 -0.70253 1.40551 1.26546 -2.91533 -0.82505 -0.85669 1.24570 -2.94720 -3.08529 -0.98290 1.10738 -1.19003 0.89856 2.99298 0.93787 3.02645 -1.16231 -3.12125 -1.03266 1.06176 3.13049 -0.01635 2.11604 -2.15018 1.02664 3.13004 -1.05080 -1.03070 1.07270 -3.10814 3.08610 -1.09368 1.00867 0.89639 -1.20041 2.99023 3.05714 0.96034 -1.13220 -1.04466 -3.14146 1.04918 1.20480 -2.98609 -0.89195 -0.95709 1.13520 -3.05385 -3.13827 -1.04598 1.04816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.008282 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.301106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 6 7 3 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.8715 1.9088 1.9076 1.9056 1.2884 1.535 1.5394 1.5506 1.5494 1.105 1.1047 1.1054 1.1049 1.1054 1.1047 1.1049 1.1046 1.1054 1.1036 1.1056 1.1039 1.1044 1.1049 1.1051 1.105 1.1052 1.1044 -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 = -0.0001|-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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 5 5 6 1 2 3 3 3 8 8 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 3 4 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 112.3972 103.4995 103.6517 112.4278 112.9164 111.2315 117.3087 115.1806 114.2443 104.0704 104.2378 111.7602 111.7958 110.2296 109.7519 111.0741 111.3396 107.5601 108.6846 108.3201 111.1338 111.1052 110.1112 108.1461 108.0873 108.1473 111.0983 110.1974 111.119 108.0046 108.04 108.2698 111.1016 109.6372 111.0819 108.9999 107.0325 108.9148 110.4813 110.8297 110.0138 108.383 108.6477 108.4204 110.842 110.0486 110.5009 108.3858 108.3506 108.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 2 2 2 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 4 4 4 8 8 8 8 8 8 8 8 8 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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|-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 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744791 0.000000 2.507823 1.245892 0.000000 3.857927 2.245669 1.462834 0.000000 1.851681 2.899411 3.187719 4.519997 0.000000 1.851567 2.899035 3.199605 4.527700 3.079823 0.000000 1.854374 2.868716 4.007228 5.100064 3.067075 3.066895 0.000000 4.362398 2.749008 2.426249 1.528291 4.748845 5.504929 5.286999 0.000000 4.912000 3.542500 2.418015 1.528296 5.259029 5.278118 6.396293 2.513064 0.000000 4.364874 2.753052 2.426530 1.528361 5.500802 4.744552 5.301463 2.516778 2.513231 0.000000 2.470956 3.153963 2.998080 4.285663 1.094403 3.277524 4.017572 4.660908 4.717025 5.422400 0.000000 2.467913 3.107232 3.479389 4.600304 1.094395 4.023416 3.277844 4.466476 5.417392 5.673728 1.768322 0.000000 2.464860 3.854998 4.206070 5.581322 1.094286 3.345495 3.306442 5.837411 6.283702 6.496025 1.766630 1.767408 0.000000 2.470729 3.152504 3.009545 4.292343 3.278191 1.094440 4.017335 5.432452 4.737051 4.646398 3.099721 4.267814 3.631335 0.000000 2.464991 3.854923 4.215271 5.587729 3.344738 1.094387 3.307438 6.499507 6.299967 5.834144 3.628940 4.349093 3.244419 1.766703 0.000000 2.467838 3.107600 3.497952 4.613780 4.023500 1.094360 3.276841 5.675894 5.448345 4.467691 4.267829 4.867343 4.349309 1.768287 1.767478 0.000000 2.470083 3.090712 4.263150 5.193748 3.266265 4.014305 1.094428 5.057215 6.553861 5.497131 4.268209 3.100318 3.588514 4.867876 4.315614 4.267834 0.000000 2.470064 3.090587 4.268286 5.197648 4.014460 3.266005 1.094416 5.479855 6.562679 5.076355 4.868132 4.268627 4.314776 4.267513 3.589825 3.099157 1.768813 0.000000 2.467671 3.831758 4.878599 6.077381 3.320623 3.320491 1.094288 6.304304 7.294867 6.316949 4.322272 3.626077 3.189480 4.322521 3.190550 3.624725 1.768301 1.768281 0.000000 4.402930 3.060583 2.655473 2.178966 4.343646 5.676768 5.430276 1.096343 2.794930 3.476032 4.166419 3.925519 5.416485 5.548913 6.588625 6.044412 5.126860 5.827295 6.361003 0.000000 5.436506 3.777602 3.386858 2.174041 5.828873 6.499894 6.298854 1.096016 2.744077 2.821267 5.689835 5.510516 6.918809 6.378187 7.522390 6.592242 6.028316 6.410375 7.338516 1.770261 0.000000 4.121009 2.556215 2.751768 2.194974 4.694532 5.452464 4.673338 1.095961 3.484458 2.750049 4.858898 4.320805 5.736374 5.597669 6.404128 5.552903 4.314274 4.799065 5.725165 1.766649 1.762862 0.000000 5.009046 3.843324 2.677256 2.177940 5.472696 4.976883 6.595076 3.474446 1.096150 2.762827 4.861670 5.833790 6.414347 4.290700 5.972977 5.085612 6.923357 6.705012 7.424536 3.789618 3.766942 4.340460 0.000000 5.007674 3.841390 2.677250 2.177988 4.954785 5.498551 6.587010 2.762572 1.096173 3.474633 4.272684 5.045181 5.954191 4.895454 6.436689 5.869879 6.684240 6.924126 7.417093 2.595106 3.074441 3.792115 1.764127 0.000000 5.893034 4.396629 3.385841 2.180411 6.276281 6.292429 7.264104 2.788416 1.095325 2.788473 5.760124 6.343351 7.321762 5.776355 7.335871 6.370306 7.349335 7.357284 8.213626 3.184849 2.568280 3.786579 1.772690 1.772693 0.000000 4.122337 2.559513 2.751110 2.194899 5.456004 4.678365 4.688624 2.750594 3.484540 1.095960 5.595468 5.563772 6.406998 4.833436 5.722982 4.302519 4.823697 4.329315 5.737933 3.748531 3.146691 2.528288 3.791953 4.340495 3.787018 0.000000 5.438455 3.780460 3.387160 2.174160 6.495970 5.825421 6.311322 2.820712 2.744921 1.096014 6.369279 6.589646 7.518998 5.677413 6.916140 5.512129 6.425413 6.044984 7.349683 3.839290 2.684676 3.144775 3.075761 3.767606 2.569060 1.763045 0.000000 4.408081 3.067632 2.656364 2.178976 5.666996 4.341219 5.455528 3.476010 2.794586 1.096286 5.527638 6.037096 6.580426 4.145733 5.415097 3.935796 5.854254 5.162595 6.383613 4.323312 3.839396 3.748467 2.594837 3.789498 3.184072 1.766433 1.770285 0.000000 1.8725124 0.6036733 0.6015595 -9.87374 -9.87068 -9.86302 -9.86278 -9.86000 -5.05845 -3.47009 -3.46761 -3.46752 -0.95491 -0.74595 -0.65668 -0.61840 -0.61559 -0.61521 -0.61335 -0.59553 -0.47642 -0.43016 -0.40308 -0.40268 -0.38605 -0.36904 -0.36646 -0.35822 -0.35761 -0.34546 -0.34486 -0.33998 -0.33580 -0.31894 -0.31625 -0.30909 -0.30545 -0.28582 -0.27884 -0.26363 -0.26045 -0.14582 -0.08536 0.06584 0.08726 0.08975 0.09349 0.10716 0.12333 0.12713 0.12854 0.14083 0.14124 0.14446 0.16286 0.17072 0.18032 0.18066 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.43099 -14.03465 -13.99725 -9.92088 -9.87387 -9.87374 -9.87068 -9.86302 -9.86278 -9.86000 -5.05845 -3.47009 -3.46761 -3.46752 -0.95491 -0.74595 -0.65668 -0.61840 -0.61559 -0.61521 -0.61335 -0.59553 -0.47642 -0.43016 -0.40308 -0.40268 -0.38605 -0.36904 -0.36646 -0.35822 -0.35761 -0.34546 -0.34486 -0.33998 -0.33580 -0.31894 -0.31625 -0.30909 -0.30545 -0.28582 -0.27884 -0.26363 -0.26045 -0.14582 -0.08536 0.06584 0.08726 0.08975 0.09349 0.10716 0.12333 0.12713 0.12854 0.14083 0.14124 0.14446 0.16286 0.17072 0.18032 0.18066 0.18254 0.18362 0.18976 0.19170 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0.86939 -0.35881 -0.11076 0.09665 0.44198 -0.06570 1.84097 -0.61038 0.74165 0.57273 -0.51364 0.60791 0.06517 -0.31105 -0.70762 -0.20852 -0.05592 -0.02683 0.02624 -0.00038 -0.01657 -0.09503 0.00041 0.02336 -0.00027 0.07475 0.08963 0.07332 0.00957 0.00847 -0.00369 1 Si 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 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Si 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74954 1.22055 0.89590 1.08494 0.82973 0.21975 1.97438 1.97789 1.97694 0.01081 0.00864 0.00922 0.41838 0.47253 0.46220 0.08444 0.13074 0.13715 1.15977 0.83033 0.87038 0.98931 1.02819 0.75306 1.13208 0.15200 0.26826 0.25377 1.15999 0.83001 0.90446 0.88233 0.95047 0.74856 1.13981 -0.00866 0.23706 0.17688 1.17438 0.81391 0.74861 0.42022 0.81141 0.88446 0.87840 -0.02637 0.00169 0.02993 1.17409 0.81440 0.70631 0.82022 0.91786 0.94433 0.93051 0.23495 0.26264 0.24642 1.17409 0.81440 0.70633 0.82033 0.91792 0.94455 0.93022 0.23526 0.26260 0.24580 1.17409 0.81443 0.70577 0.81101 0.92963 0.91655 0.94667 0.24467 0.23580 0.26121 1.17422 0.81427 0.72825 0.68708 0.93187 0.88145 0.91145 0.23881 0.15830 0.22079 1.17423 0.81422 0.72780 0.68055 0.90555 0.92856 0.89033 0.20610 0.23999 0.16083 1.17422 0.81427 0.72827 0.68703 0.93188 0.87999 0.91292 0.23885 0.15619 0.22265 0.50449 0.23309 0.50633 0.24967 0.50645 0.25767 0.50453 0.23345 0.50637 0.25748 0.50632 0.24950 0.50592 0.24697 0.50592 0.24689 0.50694 0.26194 0.51393 0.26787 0.51353 0.27491 0.51071 0.23643 0.51381 0.26497 0.51380 0.26497 0.51449 0.28077 0.51075 0.23662 0.51351 0.27481 0.51395 0.26777 -0.3583 -0.0061 0.0886 0.3692 -65.7022 -70.4406 -73.8599 -0.0015 -1.4174 -0.0309 4.2987 -0.4397 -3.8590 -0.0015 -1.4174 -0.0309 38.9069 0.0434 0.5121 14.4253 -0.0656 1.2959 15.0422 -0.0944 -2.5135 -0.0151 -2053.3944 -511.7428 -501.2187 -0.1331 -35.6693 0.1315 0.0210 -4.8603 -0.0302 -450.0460 -450.5876 -168.1522 0.0959 12.7783 -0.0175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.871541 0.000000 2.715746 1.288425 0.000000 4.142000 2.387334 1.535037 0.000000 1.908799 3.141421 3.253422 4.775174 0.000000 1.907597 2.967894 3.875285 5.101637 3.171881 0.000000 1.905564 2.969392 3.983057 5.189925 3.179207 3.146883 0.000000 4.588596 2.725835 2.581994 1.539387 5.706206 5.296700 5.308273 0.000000 4.949874 3.388572 2.432716 1.550619 5.254133 6.265903 5.715456 2.558117 0.000000 4.956883 3.408298 2.434524 1.549402 5.330597 5.557455 6.342588 2.557647 2.542946 0.000000 2.507992 3.221186 2.964098 4.394727 1.104964 3.500673 4.088266 5.512896 4.916180 4.663056 0.000000 2.525893 3.514738 3.493185 4.927751 1.104652 4.113011 3.265792 5.918341 5.080450 5.648434 1.782617 0.000000 2.530056 4.073989 4.300519 5.827657 1.105437 3.299693 3.588730 6.709421 6.355961 6.292598 1.795982 1.791622 0.000000 2.525757 3.282125 3.892130 5.057289 3.315842 1.104862 4.104658 5.410716 6.304171 5.200131 3.305306 4.369734 3.420842 0.000000 2.525754 3.943803 4.863952 6.157650 3.496530 1.105405 3.340389 6.355835 7.249834 6.632059 3.998256 4.415488 3.282731 1.789799 0.000000 2.511672 3.040358 4.104236 5.090538 4.107742 1.104709 3.384375 4.962480 6.359368 5.603213 4.415044 4.961036 4.350629 1.788569 1.789689 0.000000 2.523459 3.242435 4.024820 5.147433 3.359872 4.105392 1.104920 5.364624 5.367988 6.423302 4.259262 3.076954 3.901300 4.967604 4.362131 4.382645 0.000000 2.510936 3.078685 4.253038 5.234236 4.119309 3.348619 1.104612 5.027085 5.863226 6.448989 4.920190 4.279865 4.569814 4.371035 3.617061 3.214519 1.787601 0.000000 2.524048 3.951934 4.942725 6.229438 3.464260 3.377415 1.105353 6.380092 6.761030 7.304784 4.491285 3.579131 3.534970 4.373407 3.197854 3.724650 1.788602 1.790953 0.000000 4.414134 2.669284 2.848335 2.193372 5.677288 5.307148 4.735374 1.103590 2.814023 3.521036 5.689593 5.773104 6.674152 5.638829 6.287019 4.933034 4.696904 4.349177 5.825454 0.000000 5.688062 3.820258 3.523676 2.176261 6.730374 6.358389 6.369117 1.105639 2.811438 2.821122 6.465690 6.897275 7.752245 6.413571 7.427035 5.980815 6.364009 6.046793 7.450508 1.798568 0.000000 4.439043 2.705402 2.859987 2.193373 5.741894 4.745661 5.282825 1.103921 3.522332 2.803475 5.551520 6.143829 6.648151 4.807796 5.812732 4.267838 5.561889 4.914243 6.286917 1.774895 1.797884 0.000000 5.011550 3.734432 2.589746 2.196004 4.901253 6.415173 5.914187 3.514423 1.104369 2.789891 4.450072 4.638542 5.977643 6.367957 7.344564 6.689281 5.515380 6.254865 6.882220 3.804568 3.835187 4.362849 0.000000 4.838204 3.383208 2.744249 2.200824 5.269486 6.326993 5.233096 2.782631 1.104885 3.511326 5.156744 4.951668 6.368191 6.552042 7.244248 6.386017 4.739535 5.335786 6.288184 2.585243 3.126130 3.798799 1.791654 0.000000 5.997919 4.342707 3.413613 2.190602 6.335151 7.210381 6.741067 2.846838 1.105142 2.786681 5.936668 6.169519 7.432797 7.198964 8.228904 7.221154 6.389250 6.802203 7.805493 3.221586 2.651792 3.857041 1.794844 1.792703 0.000000 4.853630 3.419442 2.749647 2.200003 5.403526 5.066672 6.356753 2.780981 3.511786 1.105012 4.739578 5.918553 6.262986 4.597717 6.146853 5.026409 6.623609 6.394211 7.260870 3.791417 3.138975 2.571797 3.807259 4.368996 3.801481 0.000000 6.004272 4.359147 3.414888 2.190048 6.398884 6.597698 7.287223 2.848505 2.785255 1.105235 5.725402 6.649556 7.377530 6.243901 7.684666 6.558590 7.308768 7.320170 8.287059 3.863191 2.664507 3.208317 3.138279 3.801142 2.571891 1.792492 0.000000 5.015767 3.750421 2.589703 2.195192 4.981694 5.710664 6.528771 3.513981 2.791799 1.104385 4.161560 5.261269 5.906294 5.255285 6.722310 5.960250 6.559639 6.812884 7.422429 4.361207 3.843238 3.796111 2.583293 3.807450 3.143601 1.791405 1.794909 0.000000 1.7636458 0.5425104 0.5392581 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4806 LenP2D= 15625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -675.391282568344 -675.549202475252 -0.157919906907 -675.782276093512 -0.233073618261 -675.784032815906 -0.001756722394 -675.798260218749 -0.014227402843 -675.800255034222 -0.001994815473 -675.800285668889 -0.000030634667 -675.800286579941 -0.000000911053 -675.800292547458 -0.000005967516 -675.800292906086 -0.000000358629 -675.800292883979 0.000000022107 -675.800292922475 -0.000000038495 -675.800292930087 -0.000000007612 -675.800292930414 -0.000000000327 -675.800292930423 -0.000000000008 -675.800292930 15 6.737947341453e+02 -2.916824532273e+03 9.025314159975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40980291e-01 -2.41078558e-03 3.48580727e-02 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 14 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037477985 0.000193438 0.003472827 -0.006204806 -0.000521936 -0.048820562 0.018941006 0.000304798 0.043370724 0.031395451 0.000023967 -0.002968790 -0.003829489 0.010891621 0.008311618 -0.003814366 -0.010956478 0.008243544 -0.006974938 0.000030242 -0.006840091 0.005555614 0.009335214 -0.007961785 0.001385628 0.000045121 0.004887129 0.005422661 -0.009481308 -0.007701102 0.004722104 -0.000771896 0.004719443 0.001246633 0.006150961 -0.003604669 -0.007297574 0.001730556 0.002151109 0.004698752 0.000705961 0.004763079 -0.007223836 -0.001659261 0.002118485 0.001190418 -0.006170939 -0.003641522 0.001392469 0.005268165 -0.004248716 0.001373817 -0.005260072 -0.004275469 -0.007570926 0.000029261 0.000369002 -0.000824854 0.005132844 0.004423361 0.006587547 -0.000283844 0.000243927 -0.005310319 -0.003359160 -0.002269446 -0.001622938 -0.005169819 0.002747977 -0.001624737 0.005222493 0.002611134 0.005419981 -0.000021725 -0.002555495 -0.005320337 0.003337310 -0.002367362 0.006558271 0.000325297 0.000225919 -0.000793247 -0.005070811 0.004595731 0.048820562 0.010240186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.822245883509 -675.822271042821 -0.000025159312 -675.822271951917 -0.000000909096 -675.822273103968 -0.000001152051 -675.822273204521 -0.000000100553 -675.822273222967 -0.000000018446 -675.822273223154 -0.000000000187 -675.822273223154 0.000000000000 -675.822273223 8 6.727884159066e+02 -2.866573592465e+03 8.780599950380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 V V V V V V V V V V V V V V V -65.447846 -14.033233 -14.006383 -9.927540 -9.881006 -9.880859 -9.872732 -9.872133 -9.871424 -9.868908 -5.068841 -3.480787 -3.478437 -3.478339 -0.911871 -0.732762 -0.646736 -0.614337 -0.612007 -0.611071 -0.609736 -0.577009 -0.467964 -0.423127 -0.390374 -0.389861 -0.382902 -0.364997 -0.361010 -0.358503 -0.349430 -0.345432 -0.343701 -0.339220 -0.335999 -0.314474 -0.312480 -0.308600 -0.300307 -0.283556 -0.274985 -0.262739 -0.261190 -0.144011 -0.077778 0.052143 0.064694 0.077820 0.079714 0.096944 0.113973 0.124263 0.126998 0.127066 0.136028 0.139976 0.151027 0.167846 0.170086 0.172723 0.178322 0.181245 0.182513 0.189569 0.190673 0.200067 0.205894 0.213210 0.219870 0.226223 0.246039 0.246758 0.252205 0.262508 0.272039 0.277065 0.286531 0.290480 0.292246 0.298807 0.325990 0.331350 0.341890 0.343394 0.351895 0.369083 0.381154 0.387550 0.410059 0.427409 0.442599 0.468247 0.479251 0.498493 0.509987 0.517476 0.529663 0.666755 0.673077 0.698935 0.707338 0.732501 0.789052 0.839481 0.877642 0.904772 0.910278 0.944592 0.956269 0.985825 1.016822 1.033613 1.052803 1.078135 1.085743 1.090257 1.095490 1.108765 1.119557 1.134473 1.146110 1.148330 1.151439 1.153597 1.184630 1.257892 1.273429 1.292658 1.348710 1.443571 4.982681 4.989332 5.008421 5.566369 22.505620 22.594550 22.599415 22.603047 22.637747 22.646824 22.668283 31.378391 31.542591 142.916578 92.155268 22.047660 22.047580 15.959892 15.956465 15.956589 15.956026 15.956035 15.956275 15.956014 13.056688 12.092804 12.095093 12.095038 2.135687 1.477347 1.326592 1.343876 1.320016 1.347862 1.324506 1.764864 1.605825 1.313788 1.064756 1.108999 1.240947 0.998926 0.944342 1.031174 0.986944 1.015428 1.014372 1.073275 0.999154 1.173608 1.425912 1.210663 1.347425 1.286435 1.496056 1.390516 1.419926 1.917559 2.053784 1.272599 1.405983 1.330600 1.199751 1.085732 1.450345 1.193620 1.097583 1.118650 0.897899 0.977484 1.216212 0.800287 0.950375 1.047275 1.200017 1.124387 1.156279 1.276728 1.135659 1.065353 1.131397 1.301825 1.307359 1.351490 1.505854 1.487806 1.409748 1.494770 1.627210 1.667110 1.239957 1.194770 1.470872 1.496414 1.609968 1.496124 1.348432 1.355520 1.204643 1.960969 0.953710 1.213132 2.829996 2.799260 2.292525 2.493381 2.273663 2.304833 2.361438 2.370896 2.173625 1.957994 2.098069 2.383648 2.192384 2.165831 2.336577 2.987798 3.016267 2.967410 2.969961 3.021471 3.184471 2.781248 2.779058 2.653822 2.638114 2.637430 2.582935 2.601086 2.633923 2.660173 2.629038 2.572529 2.585888 2.608936 2.613490 2.617491 2.804201 2.960716 2.587658 3.063458 3.510246 3.690272 9.667048 9.673674 9.690028 22.158826 57.416472 57.398232 57.392211 57.392283 57.397857 57.397437 57.375651 80.098734 80.042919 369.807613 6.727884159066D+02 PT3294.200S 2017-07-14T22:18:46.000+02:00 Mulliken charges: 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 Si N N C C C C C C C H H H H H H H H H H H H H H H H H H 1.336271 -0.437147 -0.020922 0.263382 -1.051737 -1.051526 -1.039831 -0.746501 -0.728160 -0.746276 0.262421 0.243998 0.235878 0.262016 0.236147 0.244175 0.247114 0.247190 0.231121 0.218194 0.211558 0.252857 0.221218 0.221235 0.204738 0.252625 0.211679 0.218284 0.00000 -9.88086 -9.87273 -9.87213 -9.87142 -9.86891 -5.06884 -3.48079 -3.47844 -3.47834 -0.91187 -0.73276 -0.64674 -0.61434 -0.61201 -0.61107 -0.60974 -0.57701 -0.46796 -0.42313 -0.39037 -0.38986 -0.38290 -0.36500 -0.36101 -0.35850 -0.34943 -0.34543 -0.34370 -0.33922 -0.33600 -0.31447 -0.31248 -0.30860 -0.30031 -0.28356 -0.27499 -0.26274 -0.26119 -0.14401 -0.07778 0.05214 0.06469 0.07782 0.07971 0.09694 0.11397 0.12426 0.12700 0.12707 0.13603 0.13998 0.15103 0.16785 0.17009 0.17272 0.17832 0.18124 0.18251 0.18957 0.19067 0.20007 0.20589 0.21321 0.21987 0.22622 0.24604 0.24676 0.25221 0.26251 0.27204 0.27707 0.28653 0.29048 0.29225 0.29881 0.32599 0.33135 0.34189 0.34339 0.35189 0.36908 0.38115 0.38755 0.41006 0.42741 0.44260 0.46825 0.47925 0.49849 0.50999 0.51748 0.52966 0.66675 0.67308 0.69893 0.70734 0.73250 0.78905 0.83948 0.87764 0.90477 0.91028 0.94459 0.95627 0.98582 1.01682 1.03361 1.05280 1.07813 1.08574 1.09026 1.09549 1.10877 1.11956 1.13447 1.14611 1.14833 1.15144 1.15360 1.18463 1.25789 1.27343 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0.17946 0.65824 0.06753 -0.15491 -0.29755 0.06487 -0.65251 -0.76304 0.33636 -0.17796 0.07508 -0.73874 -0.81881 -0.25164 0.06878 0.06088 -0.22845 0.59630 -0.52213 0.17157 0.03594 0.08201 0.59565 -0.63645 0.29902 -0.11579 -0.05190 1.13475 -0.23688 0.07352 0.18218 0.19377 -0.30867 0.40202 0.41884 -0.09700 -0.32409 -0.24984 0.29002 -0.18657 0.05639 0.10968 -0.58509 0.10750 -0.60155 0.18271 -0.01041 -0.22371 -0.05608 1.22504 -0.54354 0.09211 0.41097 -0.81783 0.16016 0.16487 0.63816 -0.52539 0.95033 -0.18338 -1.57242 -0.74622 -0.37580 -0.06645 -0.28840 -0.70546 -0.28637 0.20887 -0.70718 0.11653 -0.06780 0.01572 0.00315 0.01687 -0.00492 -0.07465 -0.00171 -0.01897 0.00082 0.12385 0.03073 0.05672 -0.00308 0.02781 -0.00119 1 Si 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 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Si 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74957 1.22053 0.89637 1.08504 0.82838 0.26918 1.97116 1.97631 1.97599 0.01224 0.00956 0.00970 0.39146 0.45537 0.45356 0.10519 0.14103 0.14889 1.16001 0.83024 0.88408 0.97487 0.96266 0.74345 1.11309 0.17634 0.28416 0.30629 1.16018 0.82991 0.91475 0.88933 0.91267 0.73837 1.11947 0.01027 0.25132 0.23673 1.17450 0.81393 0.74695 0.45749 0.78041 0.86446 0.87391 0.01414 0.02748 0.02962 1.17416 0.81446 0.70321 0.83392 0.91036 0.91256 0.93248 0.22709 0.23867 0.28678 1.17416 0.81446 0.70449 0.82779 0.90943 0.92884 0.91593 0.23699 0.27079 0.24098 1.17416 0.81447 0.70470 0.82567 0.91123 0.92239 0.92144 0.23781 0.25700 0.25444 1.17424 0.81428 0.72679 0.68428 0.91798 0.92766 0.86435 0.19844 0.24789 0.13850 1.17427 0.81430 0.72742 0.68698 0.90743 0.87082 0.92405 0.21505 0.14948 0.22582 1.17427 0.81430 0.72734 0.68688 0.90615 0.88379 0.91283 0.21294 0.16923 0.20884 0.50041 0.23972 0.50258 0.25747 0.50237 0.26619 0.50272 0.25371 0.50245 0.26364 0.50171 0.24620 0.50293 0.25437 0.50172 0.24632 0.50238 0.26461 0.50851 0.26597 0.50981 0.29191 0.50881 0.26889 0.50897 0.26121 0.51069 0.26888 0.50941 0.28364 0.51069 0.26926 0.50939 0.28374 0.50901 0.26162 Mulliken charges: 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 Si N N C C C C C C C H H H H H H H H H H H H H H H H H H 1.300452 -0.435198 -0.063014 0.217107 -1.033694 -1.023848 -1.023305 -0.694411 -0.695617 -0.696574 0.259865 0.239957 0.231439 0.243578 0.233912 0.252089 0.242705 0.251966 0.233011 0.225524 0.198283 0.222300 0.229817 0.220426 0.206943 0.220049 0.206871 0.229368 0.00000 -1.62624828e-01 -2.25657848e-03 7.86889882e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4134 -0.0057 0.2000 0.4592 -64.0552 -70.6945 -74.1771 0.1251 -0.3633 -0.3630 5.5870 -1.0522 -4.5349 0.1251 -0.3633 -0.3630 41.6452 1.7247 -2.1479 15.7007 -0.8672 0.4549 14.9643 -1.4971 0.5257 -0.2467 -2266.4783 -522.7465 -547.1472 -1.5334 0.5595 -15.8648 0.0720 29.6684 -1.9438 -502.9205 -496.5845 -177.0810 0.4203 -3.2602 2.8321 0 -675.8222732 9.041E-9 4.501E-5 4.1538313,-0.7822781,-3.3715531,0.0929905,-0.2701275,-0.2698618 C01 [X(C7H18N2Si1)] -0.1626248 -0.0022566 0.078689 @ 0.000074701 0.000001199 0.000015338 -0.000073836 -0.000015114 0.000041316 -0.000022610 -0.000019749 -0.000000292 0.000063192 0.000261826 -0.000046108 -0.000007409 -0.000032584 -0.000024797 0.000033419 0.000010472 -0.000021233 -0.000022695 0.000014602 -0.000011138 0.000032658 -0.000117997 -0.000007897 -0.000027641 -0.000154239 -0.000075298 0.000002831 -0.000123229 0.000061355 -0.000015780 -0.000014234 0.000017994 0.000025307 -0.000010281 0.000003144 -0.000006796 0.000014507 -0.000010752 0.000004978 -0.000008901 -0.000012005 -0.000012904 -0.000002491 0.000035077 -0.000015342 0.000007584 -0.000004409 -0.000002944 0.000004205 -0.000001254 0.000000817 -0.000015923 0.000008551 0.000002388 -0.000000682 0.000009424 -0.000014169 0.000058409 0.000009849 -0.000010253 0.000027949 -0.000017953 -0.000001707 0.000026741 0.000023152 -0.000006429 0.000016599 0.000002568 0.000005141 0.000014064 -0.000005096 -0.000003004 0.000018307 0.000025421 0.000001564 0.000018316 -0.000016741 -0.000001655 0.000008500 0.000002103 -0.000001822 0.000012145 -0.000000320 140.17379999999997 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000141243 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H18N2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.17379999999997 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26674.inp" -scrdir="/scratch/" chk=000141243-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 000141243 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 28 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000234 0.000053 0.129514 0.032682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.9029140054 144 324 144 44 44 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.871541 0.000000 2.715745 1.288425 0.000000 4.142000 2.387334 1.535038 0.000000 1.908799 3.141422 3.253422 4.775175 0.000000 1.907597 2.967894 3.875285 5.101637 3.171880 0.000000 1.905564 2.969392 3.983056 5.189925 3.179207 3.146882 0.000000 4.588596 2.725836 2.581995 1.539387 5.706207 5.296700 5.308273 0.000000 4.949873 3.388572 2.432716 1.550619 5.254132 6.265903 5.715455 2.558118 0.000000 4.956883 3.408299 2.434524 1.549403 5.330597 5.557456 6.342588 2.557647 2.542946 0.000000 2.507992 3.221187 2.964098 4.394727 1.104964 3.500673 4.088266 5.512896 4.916180 4.663056 0.000000 2.525893 3.514738 3.493184 4.927750 1.104652 4.113010 3.265791 5.918341 5.080449 5.648433 1.782617 0.000000 2.530056 4.073990 4.300519 5.827658 1.105437 3.299693 3.588730 6.709422 6.355961 6.292598 1.795982 1.791622 0.000000 2.525756 3.282125 3.892130 5.057289 3.315842 1.104862 4.104657 5.410716 6.304170 5.200132 3.305306 4.369734 3.420842 0.000000 2.525754 3.943803 4.863952 6.157650 3.496530 1.105405 3.340389 6.355836 7.249834 6.632060 3.998256 4.415488 3.282731 1.789798 0.000000 2.511672 3.040357 4.104235 5.090538 4.107742 1.104710 3.384375 4.962480 6.359368 5.603214 4.415044 4.961036 4.350629 1.788569 1.789689 0.000000 2.523460 3.242436 4.024820 5.147433 3.359872 4.105392 1.104920 5.364625 5.367988 6.423302 4.259262 3.076954 3.901300 4.967604 4.362131 4.382646 0.000000 2.510937 3.078686 4.253038 5.234236 4.119309 3.348619 1.104612 5.027086 5.863225 6.448989 4.920190 4.279865 4.569815 4.371035 3.617061 3.214520 1.787602 0.000000 2.524049 3.951934 4.942725 6.229439 3.464260 3.377415 1.105354 6.380093 6.761030 7.304784 4.491285 3.579131 3.534970 4.373407 3.197853 3.724650 1.788602 1.790953 0.000000 4.414134 2.669284 2.848336 2.193372 5.677288 5.307148 4.735374 1.103591 2.814024 3.521036 5.689594 5.773103 6.674152 5.638829 6.287019 4.933034 4.696904 4.349177 5.825454 0.000000 5.688062 3.820258 3.523677 2.176262 6.730375 6.358389 6.369117 1.105639 2.811439 2.821122 6.465691 6.897275 7.752246 6.413571 7.427035 5.980816 6.364009 6.046794 7.450508 1.798568 0.000000 4.439043 2.705401 2.859987 2.193373 5.741894 4.745661 5.282824 1.103921 3.522332 2.803475 5.551520 6.143829 6.648152 4.807796 5.812732 4.267838 5.561890 4.914243 6.286918 1.774896 1.797884 0.000000 5.011550 3.734432 2.589745 2.196003 4.901253 6.415172 5.914186 3.514423 1.104368 2.789890 4.450072 4.638542 5.977643 6.367956 7.344564 6.689281 5.515380 6.254865 6.882220 3.804568 3.835187 4.362848 0.000000 4.838203 3.383208 2.744248 2.200823 5.269486 6.326992 5.233095 2.782631 1.104884 3.511326 5.156744 4.951667 6.368190 6.552042 7.244248 6.386017 4.739535 5.335786 6.288183 2.585243 3.126130 3.798799 1.791653 0.000000 5.997919 4.342708 3.413614 2.190603 6.335151 7.210382 6.741067 2.846839 1.105143 2.786680 5.936668 6.169518 7.432798 7.198964 8.228905 7.221155 6.389251 6.802204 7.805493 3.221587 2.651793 3.857041 1.794844 1.792704 0.000000 4.853629 3.419442 2.749647 2.200003 5.403526 5.066672 6.356752 2.780981 3.511786 1.105013 4.739577 5.918552 6.262986 4.597717 6.146853 5.026408 6.623610 6.394210 7.260870 3.791417 3.138975 2.571797 3.807258 4.368995 3.801481 0.000000 6.004272 4.359147 3.414889 2.190049 6.398885 6.597698 7.287223 2.848505 2.785256 1.105235 5.725402 6.649556 7.377530 6.243902 7.684667 6.558590 7.308768 7.320171 8.287059 3.863192 2.664507 3.208317 3.138279 3.801142 2.571892 1.792492 0.000000 5.015767 3.750422 2.589703 2.195193 4.981694 5.710664 6.528771 3.513981 2.791800 1.104385 4.161560 5.261269 5.906294 5.255285 6.722311 5.960250 6.559639 6.812884 7.422429 4.361208 3.843238 3.796111 2.583293 3.807450 3.143601 1.791405 1.794909 0.000000 C7H18N2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:8.2,9.2/rA:28SiN2N2CCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7636460 0.5425104 0.5392581 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= 5050 NPrTT= 24134 LenC2= 4806 LenP2D= 15625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -675.433680303203 -675.583453294033 -0.149772990831 -675.808778480457 -0.225325186423 -675.813634475923 -0.004855995466 -675.818822452831 -0.005187976908 -675.822070655272 -0.003248202441 -675.822113744967 -0.000043089695 -675.822114198244 -0.000000453277 -675.822222991853 -0.000108793609 -675.822223158905 -0.000000167052 -675.822223152753 0.000000006152 -675.822223168710 -0.000000015957 -675.822223168696 0.000000000014 -675.822223169067 -0.000000000371 -675.822223169080 -0.000000000013 -675.822223169 15 6.727886160183e+02 -2.866573889026e+03 8.780601358334e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034404. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.67D+02 6.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 2.97D+01 9.74D-01. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 9.50D-02 3.77D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 1.56D-05 5.89D-04. 33 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 8.42D-10 3.04D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 3.68D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.023 3.826 107.511 -0.101 -0.011 104.004 220.408 15.516 178.638 0.020 0.511 159.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.700S 2017-07-14T22:22:57.000+02:00 -65.44785 -14.03323 -14.00637 -9.92753 -9.88100 -9.88086 -9.87272 -9.87213 -9.87142 -9.86891 -5.06884 -3.48079 -3.47844 -3.47834 -0.91187 -0.73276 -0.64673 -0.61434 -0.61201 -0.61107 -0.60974 -0.57701 -0.46796 -0.42312 -0.39037 -0.38986 -0.38290 -0.36500 -0.36101 -0.35850 -0.34943 -0.34543 -0.34370 -0.33922 -0.33600 -0.31447 -0.31248 -0.30860 -0.30030 -0.28355 -0.27498 -0.26274 -0.26119 -0.14401 -0.07778 0.05215 0.06472 0.07785 0.07975 0.09695 0.11398 0.12427 0.12700 0.12707 0.13603 0.13999 0.15103 0.16786 0.17009 0.17272 0.17832 0.18125 0.18251 0.18957 0.19068 0.20007 0.20589 0.21321 0.21987 0.22623 0.24604 0.24676 0.25221 0.26252 0.27204 0.27707 0.28653 0.29048 0.29224 0.29880 0.32599 0.33135 0.34190 0.34340 0.35190 0.36910 0.38115 0.38755 0.41006 0.42743 0.44262 0.46826 0.47928 0.49854 0.51003 0.51749 0.52969 0.66677 0.67308 0.69894 0.70734 0.73252 0.78907 0.83948 0.87765 0.90476 0.91028 0.94460 0.95627 0.98583 1.01682 1.03361 1.05280 1.07814 1.08574 1.09026 1.09549 1.10877 1.11956 1.13447 1.14611 1.14833 1.15144 1.15360 1.18463 1.25790 1.27344 1.29266 1.34875 1.44358 4.98267 4.98933 5.00843 5.56637 22.50562 22.59455 22.59942 22.60305 22.63775 22.64683 22.66829 31.37840 31.54260 142.91658 1-A. Mulliken charges: 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 Si N N C C C C C C C H H H H H H H H H H H H H H H H H H 1.300886 -0.435320 -0.063058 0.217320 -1.033843 -1.023977 -1.023380 -0.694393 -0.695690 -0.696610 0.259865 0.239968 0.231440 0.243582 0.233907 0.252076 0.242709 0.251977 0.233018 0.225504 0.198249 0.222281 0.229825 0.220432 0.206952 0.220040 0.206870 0.229371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si N N C C C C C C C 1.300886 -0.435320 -0.063058 0.217320 -0.302570 -0.294413 -0.295676 -0.048359 -0.038481 -0.040330 0.00000 -1.63799734e-01 7.56573856e-02 1.12701298e-02 1.48022950e+02 3.82573296e+00 1.07510923e+02 -1.00971367e-01 -1.05269414e-02 1.04004244e+02 -23.4010 -17.2822 -8.0374 -1.4248 0.0011 0.0014 0.0017 16.9720 68.3249 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 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|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 -22.1145 14.5015 68.3060 76.2960 84.0529 115.7656 131.4504 135.4132 171.3344 176.9523 189.6377 214.6776 226.4733 246.1965 284.0366 293.4308 326.2379 334.3807 418.8133 472.3956 474.2799 588.5270 688.9749 701.8563 705.8446 749.4783 761.4762 794.4018 812.9426 823.4506 906.3594 913.0070 920.6706 922.8229 924.3568 945.4910 1006.0929 1022.7744 1187.1531 1219.2921 1259.1108 1295.4400 1295.8986 1306.9900 1364.6678 1368.5827 1390.2084 1435.9627 1442.8308 1443.7874 1446.8793 1448.8726 1450.6687 1454.4687 1459.5300 1461.2689 1464.0151 1465.2536 1474.8855 1490.1266 2979.8943 2982.3392 2985.6688 2986.4012 2987.4832 2989.9068 3079.3779 3082.2784 3084.9981 3087.9890 3089.1379 3089.9693 3091.5172 3091.8728 3093.7410 3094.2381 3094.9844 3096.7302 1.2375 2.0597 2.8985 2.9801 2.8693 1.0366 1.0418 1.0754 2.6508 2.5061 2.5498 1.0580 1.9713 1.2497 4.6552 3.3513 2.5978 2.4324 2.9077 3.5776 3.1022 3.9635 5.4911 3.0649 3.0562 1.1714 3.5351 2.1471 1.3448 2.0893 1.5330 1.5396 1.5066 1.5672 1.6560 1.2120 1.3978 1.4653 2.1526 3.0526 3.4425 1.2020 1.2025 1.1891 1.1979 1.2213 1.2328 1.0561 1.0540 1.0507 1.0546 1.0511 1.0617 1.0471 3.8780 1.0816 1.0533 1.0477 1.2106 1.0548 1.0340 1.0345 1.0341 1.0340 1.0340 1.0356 1.1006 1.1000 1.1006 1.0995 1.0985 1.0986 1.0991 1.0984 1.0981 1.0985 1.0984 1.0983 0.0004 0.0003 0.0080 0.0102 0.0119 0.0082 0.0106 0.0116 0.0458 0.0462 0.0540 0.0287 0.0596 0.0446 0.2213 0.1700 0.1629 0.1602 0.3005 0.4704 0.4111 0.8088 1.5357 0.8895 0.8971 0.3877 1.2077 0.7983 0.5236 0.8347 0.7420 0.7562 0.7524 0.7863 0.8336 0.6383 0.8336 0.9031 1.7874 2.6738 3.2155 1.1885 1.1898 1.1968 1.3143 1.3478 1.4037 1.2831 1.2928 1.2904 1.3008 1.3000 1.3165 1.3051 4.8673 1.3607 1.3301 1.3254 1.5516 1.3799 5.4098 5.4214 5.4309 5.4335 5.4373 5.4543 6.1493 6.1571 6.1714 6.1772 6.1765 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