Gaussian 09 GINC-KIMIK2151 CBGUSER 000158190 EM64L-G09RevD.01 2-Sep-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 146.14600000000002 0 1 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2877.inp" -scrdir="/scratch/" chk=000158190.chk nprocshared=12 mem=21GB #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 000158190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 3 8 9 9 10 5 6 11 12 7 13 14 8 15 16 8 9 17 18 19 1.7171 1.6998 1.2213 1.3955 1.4446 1.5431 1.5445 1.0951 1.0981 1.4715 1.0944 1.0935 1.4764 1.094 1.0949 1.3286 1.4656 1.0935 1.0939 1.0939 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 3 1 1 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 8 1 1 6 2 2 3 3 3 3 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 9 9 6 7 7 3 7 7 17 18 19 18 19 19 89.3257 114.5966 120.1262 125.2771 107.6544 111.7292 109.4127 111.7025 109.3934 106.9254 101.1216 111.1858 111.2091 110.9827 112.8046 109.3581 101.3976 110.9187 111.0597 112.9699 111.0732 109.2594 113.7589 134.1987 112.0409 131.4127 115.8376 112.7495 128.473 123.3279 108.199 110.2007 109.3176 109.3152 109.0487 109.0542 109.893 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 8 8 3 3 1 1 10 10 1 1 1 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 6 7 2 7 2 7 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 2 3 2 3 0.0514 -179.8447 179.741 -0.1154 -179.9213 0.0156 -0.0314 179.9055 -179.9733 60.1927 -60.1341 0.1424 -119.6915 119.9816 17.321 -100.5568 137.3206 140.3175 22.4398 -99.6829 -101.4707 140.6515 18.5289 -17.4417 -137.6567 100.6362 -140.4546 99.3305 -22.3767 101.3623 -18.8526 -140.5598 -10.9746 168.5316 107.0508 -73.443 -129.831 49.6752 -168.7072 11.1527 -49.954 129.9059 73.2247 -106.9154 179.7641 -0.1192 0.146 -179.7372 0.3291 -179.6118 179.8415 -0.0994 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-06 114 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3263 LenP2D= 11423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.01081 0.01139 0.01284 0.01343 0.01512 0.01574 0.01770 0.03324 0.03352 0.05089 0.05171 0.05877 0.05967 0.07297 0.07388 0.07524 0.08013 0.08062 0.08331 0.09252 0.11020 0.15991 0.16058 0.16208 0.17779 0.21869 0.22563 0.24287 0.25160 0.25296 0.26344 0.27937 0.28297 0.33237 0.33838 0.33927 0.34250 0.34274 0.34303 0.34345 0.34366 0.34391 0.34422 0.34556 0.35316 0.38904 0.40124 0.45784 0.53261 0.91576 RFO step: Lambda=-1.86433382D-06. 1 2 3 0.00183057 0.00000499 0.00000000 0.00000398 0.00000270 0.00000270 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43705 3.40340 2.40333 2.69078 2.76398 2.97377 2.97909 2.08455 2.08668 2.85669 2.09215 2.08674 2.84988 2.08847 2.09375 2.58321 2.77199 2.08583 2.08872 2.08862 1.52780 2.00934 2.10894 2.16485 1.87008 1.95724 1.90752 1.94726 1.90138 1.87972 1.79145 1.95341 1.95802 1.93363 1.96430 1.86490 1.76481 1.95833 1.95340 1.98264 1.93513 1.87068 1.94231 2.31971 2.02064 2.30663 1.98224 1.99349 2.12896 2.26949 1.88472 1.84557 1.94960 1.94903 1.90329 1.90291 1.91153 0.00590 -3.12459 -3.09718 -0.00252 3.13926 -0.00743 -0.01383 3.12266 3.13892 1.07065 -1.07676 0.00945 -2.05882 2.07695 0.31577 -1.75838 2.42857 2.45810 0.38394 -1.71229 -1.74196 2.46707 0.37084 -0.31514 -2.43376 1.74553 -2.46365 1.70092 -0.40298 1.74659 -0.37203 -2.47593 -0.19509 2.98368 1.89287 -1.21154 -2.30358 0.87519 -2.98138 0.20738 -0.87992 2.30883 1.22792 -1.86651 -3.11261 -0.00915 -0.00125 3.10220 -0.03861 3.10863 3.14145 0.00550 0.00018 -0.00012 -0.00031 -0.00059 -0.00007 0.00006 0.00000 0.00004 0.00006 -0.00002 -0.00001 -0.00005 0.00003 -0.00002 0.00000 -0.00017 0.00035 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00016 0.00018 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00015 -0.00021 0.00006 0.00008 -0.00001 0.00003 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00004 0.00002 -0.00005 0.00007 -0.00009 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00007 -0.00007 0.00008 -0.00006 0.00096 0.00086 0.00020 0.00006 0.00001 -0.00023 -0.00020 -0.00009 -0.00007 -0.00003 -0.00003 -0.00001 -0.00022 -0.00003 0.00000 -0.00020 -0.00059 0.00002 -0.00009 -0.00009 -0.00011 -0.00032 0.00003 0.00028 -0.00003 0.00007 0.00003 -0.00006 -0.00016 0.00014 0.00006 0.00017 0.00006 -0.00024 -0.00006 0.00001 -0.00015 0.00002 0.00003 0.00016 -0.00006 0.00000 -0.00026 -0.00015 0.00040 -0.00001 -0.00024 0.00023 -0.00019 -0.00008 0.00027 0.00019 -0.00014 -0.00014 0.00003 0.00001 0.00006 -0.00006 0.00023 0.00087 0.00010 -0.00007 0.00000 -0.00036 -0.00029 -0.00010 -0.00018 -0.00004 0.00021 0.00013 0.00027 0.00037 0.00054 0.00037 0.00032 0.00049 0.00032 0.00056 0.00073 0.00056 -0.00036 -0.00047 -0.00050 -0.00040 -0.00050 -0.00054 -0.00043 -0.00053 -0.00057 -0.00019 0.00065 -0.00007 0.00077 -0.00027 0.00057 -0.00050 0.00028 -0.00050 0.00029 -0.00043 0.00035 0.00056 -0.00007 -0.00012 -0.00075 -0.00072 -0.00079 0.00016 0.00008 0.00072 -0.00034 -0.00049 -0.00161 -0.00038 -0.00018 0.00011 0.00009 0.00015 0.00001 -0.00009 -0.00020 -0.00023 -0.00016 -0.00007 -0.00051 0.00080 -0.00015 0.00004 0.00003 0.00004 -0.00012 -0.00096 0.00105 0.00010 0.00044 0.00002 0.00030 -0.00025 -0.00063 -0.00047 0.00016 -0.00013 -0.00034 0.00020 0.00053 -0.00026 -0.00032 -0.00035 0.00060 -0.00010 0.00037 0.00028 -0.00018 -0.00014 -0.00005 -0.00002 -0.00001 0.00116 -0.00139 0.00027 0.00047 -0.00008 0.00015 -0.00020 -0.00023 -0.00011 -0.00349 -0.00047 0.00357 0.00135 -0.00275 0.00452 -0.00589 0.00138 -0.00095 -0.00095 -0.00086 0.00236 0.00236 0.00245 0.00096 0.00155 0.00085 0.00167 0.00227 0.00156 0.00118 0.00178 0.00107 -0.00082 -0.00122 -0.00123 -0.00162 -0.00202 -0.00203 -0.00087 -0.00127 -0.00128 -0.00081 0.00060 -0.00105 0.00037 -0.00047 0.00095 -0.00194 0.00029 -0.00219 0.00004 -0.00136 0.00087 0.00214 0.00034 0.00099 -0.00082 0.00311 -0.00495 0.00457 -0.00349 0.00168 0.00052 -0.00028 -0.00155 -0.00037 -0.00040 -0.00009 0.00000 0.00008 -0.00002 -0.00012 -0.00022 -0.00045 -0.00019 -0.00008 -0.00071 0.00021 -0.00013 -0.00005 -0.00006 -0.00007 -0.00044 -0.00093 0.00133 0.00007 0.00051 0.00005 0.00024 -0.00041 -0.00049 -0.00041 0.00034 -0.00008 -0.00058 0.00015 0.00054 -0.00040 -0.00030 -0.00032 0.00076 -0.00016 0.00037 0.00002 -0.00034 0.00026 -0.00006 -0.00027 0.00022 0.00096 -0.00149 0.00054 0.00066 -0.00023 0.00001 -0.00016 -0.00021 -0.00005 -0.00355 -0.00025 0.00444 0.00145 -0.00282 0.00453 -0.00626 0.00109 -0.00105 -0.00113 -0.00090 0.00257 0.00249 0.00272 0.00133 0.00210 0.00122 0.00200 0.00276 0.00188 0.00175 0.00251 0.00163 -0.00118 -0.00169 -0.00173 -0.00202 -0.00253 -0.00256 -0.00130 -0.00181 -0.00185 -0.00100 0.00125 -0.00111 0.00114 -0.00073 0.00152 -0.00245 0.00057 -0.00269 0.00032 -0.00179 0.00122 0.00270 0.00027 0.00086 -0.00157 0.00239 -0.00575 0.00472 -0.00342 3.43872 3.40392 2.40305 2.68923 2.76361 2.97336 2.97900 2.08455 2.08676 2.85666 2.09204 2.08652 2.84944 2.08828 2.09367 2.58250 2.77220 2.08570 2.08867 2.08856 1.52773 2.00890 2.10801 2.16618 1.87015 1.95775 1.90757 1.94750 1.90097 1.87924 1.79104 1.95374 1.95795 1.93305 1.96445 1.86544 1.76441 1.95803 1.95308 1.98340 1.93497 1.87105 1.94232 2.31937 2.02091 2.30657 1.98198 1.99371 2.12992 2.26801 1.88526 1.84624 1.94937 1.94904 1.90313 1.90269 1.91148 0.00235 -3.12485 -3.09274 -0.00106 3.13644 -0.00290 -0.02009 3.12375 3.13787 1.06953 -1.07766 0.01202 -2.05632 2.07967 0.31710 -1.75629 2.42979 2.46010 0.38671 -1.71040 -1.74021 2.46959 0.37247 -0.31632 -2.43545 1.74380 -2.46566 1.69839 -0.40554 1.74529 -0.37384 -2.47777 -0.19609 2.98492 1.89176 -1.21041 -2.30431 0.87671 -2.98383 0.20794 -0.88261 2.30916 1.22612 -1.86529 -3.10990 -0.00888 -0.00039 3.10063 -0.03622 3.10288 -3.13702 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000090 0.008272 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316296e-06 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 3 8 9 9 10 5 6 11 12 7 13 14 8 15 16 8 9 17 18 19 1.8188 1.801 1.2718 1.4239 1.4626 1.5737 1.5765 1.1031 1.1042 1.5117 1.1071 1.1043 1.5081 1.1052 1.108 1.367 1.4669 1.1038 1.1053 1.1053 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 3 1 1 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 8 1 1 6 2 2 3 3 3 3 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 9 9 6 7 7 3 7 7 17 18 19 18 19 19 87.5366 115.1268 120.8331 124.0367 107.1476 112.1416 109.2929 111.57 108.941 107.7003 102.6426 111.922 112.1865 110.789 112.5462 106.8511 101.1161 112.2043 111.9216 113.5968 110.8748 107.1821 111.286 132.9096 115.7743 132.1602 113.5743 114.2186 121.9804 130.0323 107.9865 105.7437 111.7036 111.6714 109.0505 109.0285 109.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 3 3 1 1 10 10 1 1 1 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 3 3 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 6 7 2 7 2 7 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 2 3 2 0.3381 -179.0261 -177.4554 -0.1443 179.8665 -0.4257 -0.7923 178.9154 179.8468 61.3439 -61.694 0.5415 -117.9615 119.0007 18.0922 -100.748 139.1468 140.8386 21.9984 -98.1068 -99.8068 141.353 21.2478 -18.0561 -139.444 100.0116 -141.1566 97.4555 -23.0889 100.0721 -21.3157 -141.8601 -11.178 170.952 108.4537 -69.4162 -131.9855 50.1445 -170.8206 11.8817 -50.4158 132.2865 70.3544 -106.9433 -178.3392 -0.5245 -0.0715 177.7432 -2.2124 178.1114 -180.0084 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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0.50549 0.21506 0.51510 0.24835 0.51512 0.24838 1.5931 -3.4362 0.0105 3.7876 -56.1746 -72.1172 -65.7412 5.8104 -0.3099 0.0165 8.5031 -7.4395 -1.0635 5.8104 -0.3099 0.0165 -7.3129 21.8227 -0.5352 19.1040 1.0409 -0.2912 5.6613 14.7433 0.5319 -0.0056 -1282.6936 -699.8636 -96.7374 -15.9165 -5.8349 -14.9689 0.2104 -0.1263 -0.2287 -347.1501 -235.2308 -125.5936 -0.8742 0.8876 -10.2876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.957749 0.000000 1.818807 2.358631 0.000000 4.168725 4.708271 4.607903 0.000000 4.038051 3.317065 3.830968 1.573650 0.000000 3.027219 4.891123 4.011359 1.576467 2.534655 0.000000 2.661103 2.483762 2.338621 2.408924 1.511693 2.415435 0.000000 1.801003 3.626489 2.504012 2.382506 2.377853 1.508094 1.366977 0.000000 2.744982 1.271787 1.423899 3.862698 2.730645 3.761619 1.466874 2.400867 0.000000 2.859076 2.919234 1.462633 6.063070 5.201917 5.443376 3.750064 3.941983 2.549156 0.000000 5.047343 5.509361 5.530574 1.103096 2.236447 2.231750 3.307643 3.282121 4.742866 6.985099 0.000000 4.633926 5.133788 5.075746 1.104221 2.200889 2.198781 2.989239 2.962220 4.345628 6.491060 1.782357 0.000000 4.616419 3.528719 4.296191 2.236735 1.107121 3.148393 2.167709 3.048368 3.142154 5.594294 2.434337 3.056817 0.000000 4.760026 3.332239 4.308566 2.237892 1.104257 3.416723 2.187399 3.211205 3.065494 5.568545 2.859173 2.386111 1.775921 0.000000 3.326601 5.672620 4.572833 2.241312 3.418806 1.105168 3.253497 2.197748 4.508888 5.937290 2.851331 2.383512 4.159292 4.127082 0.000000 3.406995 5.460411 4.504092 2.239873 3.142847 1.107965 3.073710 2.166268 4.340677 5.887328 2.430654 3.058039 3.419923 4.153916 1.781133 0.000000 3.761034 2.410015 2.057597 6.376719 5.286986 6.006564 3.979190 4.506798 2.561837 1.103774 7.275957 6.792125 5.590783 5.496010 6.595225 6.489670 0.000000 3.132976 3.667516 2.134638 6.542617 5.816553 5.856548 4.356848 4.396528 3.271611 1.105301 7.536986 6.821001 6.359642 6.100759 6.168096 6.401115 1.799007 0.000000 3.135208 3.670385 2.134204 6.624811 5.821045 5.856555 4.370183 4.409235 3.277115 1.105252 7.464701 7.173219 6.078011 6.324904 6.382612 6.113836 1.798721 1.805480 0.000000 1.9640573 0.9815922 0.6670254 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3246 LenP2D= 11300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.172695956409 -798.477434253589 0.695261702820 -799.251795460427 -0.774361206838 -799.521433813865 -0.269638353438 -799.532794255374 -0.011360441509 -799.536114252254 -0.003319996880 -799.536868549768 -0.000754297515 -799.537067748935 -0.000199199167 -799.537085448915 -0.000017699980 -799.537095127874 -0.000009678958 -799.537095584633 -0.000000456760 -799.537216068193 -0.000120483559 -799.537216188009 -0.000000119817 -799.537216060010 0.000000128000 -799.537216207213 -0.000000147204 -799.537216210103 -0.000000002890 -799.537216210166 -0.000000000063 -799.537216210176 -0.000000000010 -799.537216210189 -0.000000000012 -799.537216210 19 7.975886941057e+02 -3.127840510117e+03 9.078777072459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26770639e-01 -1.35191798e+00 4.14884135e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014689921 -0.063356692 0.000159184 -0.045887587 0.061650283 0.001187100 -0.023784127 0.026055152 0.000258515 0.017233998 0.003198046 0.003773681 0.006457035 0.006893236 0.000246768 0.010523962 -0.009170064 0.000349578 -0.032836493 0.013897781 0.001828030 0.037553900 -0.011817881 0.000212050 0.047487152 -0.023187735 -0.002463674 -0.002709604 -0.004886304 0.000297828 0.005308799 0.000263595 -0.002508105 0.001241838 -0.000093295 0.004171356 0.000358620 0.007223226 -0.005137576 -0.000835416 0.007640280 0.001169285 0.003349219 -0.007764255 0.001855631 0.003067360 -0.006255938 -0.005717150 0.002119363 0.006548563 -0.000104471 -0.006855720 -0.003381822 0.005534694 -0.007102380 -0.003456177 -0.005112724 0.063356692 0.017877097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.559483865508 -799.559505881797 -0.000022016289 -799.559495921032 0.000009960765 -799.559507756156 -0.000011835124 -799.559508438549 -0.000000682393 -799.559508469084 -0.000000030535 -799.559508472183 -0.000000003099 -799.559508473025 -0.000000000842 -799.559508473073 -0.000000000049 -799.559508473079 -0.000000000005 -799.559508473091 -0.000000000012 -799.559508473 11 7.965332447517e+02 -3.092409485853e+03 8.908655093091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 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 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 -88.143810 -18.726742 -14.052099 -9.996158 -9.947798 -9.932545 -9.925032 -9.916018 -9.912157 -9.909510 -7.743223 -5.767241 -5.761642 -5.751937 -0.937743 -0.863778 -0.790887 -0.716927 -0.682274 -0.637981 -0.627142 -0.540797 -0.515339 -0.498048 -0.437353 -0.418378 -0.417122 -0.408815 -0.389748 -0.371013 -0.351399 -0.348024 -0.333375 -0.327190 -0.321422 -0.319462 -0.309447 -0.283011 -0.220556 -0.203265 -0.188102 -0.071104 -0.059139 0.018197 0.042105 0.081815 0.087347 0.096770 0.109655 0.124263 0.129470 0.141246 0.152894 0.159132 0.169643 0.176718 0.203078 0.213216 0.216669 0.230103 0.238636 0.245517 0.258175 0.269915 0.272503 0.279672 0.301778 0.317759 0.328957 0.345314 0.347958 0.374249 0.382131 0.387633 0.406252 0.415431 0.432965 0.458405 0.479171 0.490007 0.510041 0.525299 0.553933 0.557433 0.568112 0.602555 0.606749 0.643459 0.656648 0.731586 0.796068 0.807657 0.813039 0.873687 0.903645 0.914403 0.950132 0.962172 0.978296 1.014912 1.040692 1.064145 1.079615 1.095701 1.106683 1.117536 1.177659 1.189255 1.261407 1.336966 1.427253 1.711712 5.065433 5.108592 5.181425 7.380113 22.321901 22.537695 22.549831 22.572580 22.613742 22.665847 22.734102 31.451290 41.575240 191.632873 121.096324 29.117855 22.047536 15.957081 15.953298 15.957902 15.957846 15.953027 15.959001 15.957700 18.394985 17.455333 17.461343 17.476288 2.386508 2.153186 1.536005 1.787190 1.772060 1.772913 1.625617 1.448916 1.509631 1.578562 0.915118 1.538935 1.749439 1.087673 1.476344 1.002389 1.244780 1.479129 2.003634 1.866424 1.443085 1.311292 1.233624 1.698934 1.447642 2.371399 2.080673 2.405275 1.855527 2.401471 1.950348 1.151873 1.340875 1.291766 1.161384 1.249758 1.221200 1.259026 1.427027 1.309785 1.010428 0.980262 1.441002 1.189318 1.457704 1.369521 1.532593 1.554087 1.575320 1.494522 1.524352 1.417499 1.591201 2.036417 1.786435 1.628769 2.375259 1.427933 2.058582 1.708083 1.704828 2.287012 2.295100 2.475032 1.947288 1.629764 2.232970 3.288895 2.438631 2.151955 2.880838 2.759304 2.240068 2.152755 2.502768 2.524091 2.412196 2.653407 2.836488 2.698171 2.916115 3.073584 3.179404 3.118736 3.036885 2.585793 2.513061 2.547235 2.681104 2.918686 2.814401 2.672982 2.768089 2.734210 2.703906 3.858398 2.822397 5.204044 13.831199 13.872497 13.861308 29.765732 57.411495 57.393447 57.413954 57.403742 57.399399 57.372252 57.394937 80.072981 105.843350 495.236408 7.965332447517D+02 PT464.700S Sat Sep 2 04:14:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.506669 -0.242433 -0.553353 -0.457792 -0.506125 -0.455566 0.261240 -0.367062 0.217756 -0.599880 0.227623 0.236500 0.244748 0.249515 0.239614 0.246055 0.279446 0.236548 0.236498 0.00000 -9.93254 -9.92503 -9.91602 -9.91216 -9.90951 -7.74322 -5.76724 -5.76164 -5.75194 -0.93774 -0.86378 -0.79089 -0.71693 -0.68227 -0.63798 -0.62714 -0.54080 -0.51534 -0.49805 -0.43735 -0.41838 -0.41712 -0.40881 -0.38975 -0.37101 -0.35140 -0.34802 -0.33338 -0.32719 -0.32142 -0.31946 -0.30945 -0.28301 -0.22056 -0.20327 -0.18810 -0.07110 -0.05914 0.01820 0.04211 0.08181 0.08735 0.09677 0.10965 0.12426 0.12947 0.14125 0.15289 0.15913 0.16964 0.17672 0.20308 0.21322 0.21667 0.23010 0.23864 0.24552 0.25817 0.26991 0.27250 0.27967 0.30178 0.31776 0.32896 0.34531 0.34796 0.37425 0.38213 0.38763 0.40625 0.41543 0.43297 0.45840 0.47917 0.49001 0.51004 0.52530 0.55393 0.55743 0.56811 0.60255 0.60675 0.64346 0.65665 0.73159 0.79607 0.80766 0.81304 0.87369 0.90364 0.91440 0.95013 0.96217 0.97830 1.01491 1.04069 1.06414 1.07961 1.09570 1.10668 1.11754 1.17766 1.18926 1.26141 1.33697 1.42725 1.71171 5.06543 5.10859 5.18143 7.38011 22.32190 22.53769 22.54983 22.57258 22.61374 22.66585 22.73410 31.45129 41.57524 191.63287 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74112 1.22723 0.97915 1.00635 1.10919 0.83521 1.78904 1.79240 1.81148 0.21218 0.21183 0.20890 0.57962 0.62377 0.86654 0.30133 0.39122 0.90705 1.13253 0.85918 0.97340 0.86113 1.24125 1.05775 1.07322 0.40523 0.27297 0.40000 1.15943 0.83092 0.82623 0.78987 0.93744 0.86678 1.19471 0.19703 0.21173 0.48965 1.17434 0.81427 0.72633 0.63101 0.89413 0.81427 0.92980 0.16129 0.06477 0.23680 1.17427 0.81423 0.72524 0.64495 0.83074 0.90282 0.93645 0.09726 0.14658 0.23009 1.17429 0.81424 0.72631 0.64287 0.83406 0.89921 0.93360 0.08925 0.13834 0.20947 1.17433 0.81399 0.75234 0.39143 0.90288 0.89556 0.80983 -0.03688 -0.22522 0.21528 1.17446 0.81387 0.74636 0.67195 0.87193 0.89377 0.80048 0.01848 0.02253 0.29833 1.17453 0.81398 0.78781 0.19892 0.89903 0.82394 0.77155 0.10759 0.04128 0.16813 1.17424 0.81444 0.73403 0.69783 0.75010 0.98722 0.95519 0.06754 0.21619 0.19772 0.51479 0.26109 0.51487 0.25087 0.51131 0.25007 0.51147 0.24424 0.51164 0.25157 0.50990 0.24909 0.49971 0.21643 0.51010 0.25515 0.51020 0.25520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.406383 -0.276670 -0.503802 -0.447004 -0.502624 -0.461635 0.306466 -0.312163 0.213247 -0.594503 0.224120 0.234259 0.238615 0.244294 0.236797 0.241010 0.283858 0.234754 0.234599 0.00000 8.42728756e-01 -1.29180542e+00 -1.48115853e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1420 -3.2834 -0.0376 3.9205 -55.9479 -71.5641 -66.5526 5.8637 -0.3429 0.0596 8.7403 -6.8759 -1.8644 5.8637 -0.3429 0.0596 -2.2670 28.1039 -2.0309 21.5064 0.3214 -0.6644 6.5069 17.1386 -0.0578 -0.0753 -1345.6474 -734.7692 -98.3215 -7.7160 -6.8807 -12.0687 0.6735 -1.4291 0.5047 -366.2421 -247.8234 -134.0113 -0.7312 0.3098 -9.2864 0 -799.5595085 1.762E-9 2.032E-4 6.4981979,-5.1120652,-1.3861327,4.3594859,-0.2549566,0.0443467 C01 [X(C7H9N1O1S1)] 0.8427288 -1.2918054 -0.0148116 @ 0.000156731 -0.000068199 -0.000001017 0.000277593 -0.000211784 -0.000142469 0.000119081 0.000792339 -0.000248051 -0.000092401 -0.000001027 -0.000078316 -0.000022053 0.000153235 -0.000024227 -0.000027863 -0.000156122 0.000008827 0.000419843 -0.000163984 -0.000059508 -0.000125848 0.000126043 0.000056437 -0.000905912 -0.000327271 0.000422687 0.000177847 -0.000074120 0.000013940 0.000069412 -0.000014959 0.000031934 0.000046496 -0.000040086 0.000048342 -0.000036528 -0.000037681 -0.000006293 0.000001723 -0.000059285 -0.000006799 0.000039631 0.000047119 -0.000002096 0.000011452 0.000036898 -0.000014321 -0.000055773 -0.000006112 -0.000006548 -0.000016304 0.000005169 0.000011903 -0.000037127 -0.000000173 -0.000004426 146.14600000000002 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000158190 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8413.inp" -scrdir="/scratch/" chk=000158190-Freq.chk nprocshared=12 mem=21GB #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 000158190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000907 0.000200 0.012332 0.003824 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.111809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.4511805299 126 288 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.957749 0.000000 1.818807 2.358631 0.000000 4.168726 4.708271 4.607903 0.000000 4.038052 3.317066 3.830968 1.573649 0.000000 3.027220 4.891124 4.011360 1.576467 2.534655 0.000000 2.661103 2.483762 2.338620 2.408924 1.511693 2.415436 0.000000 1.801003 3.626489 2.504012 2.382506 2.377853 1.508094 1.366977 0.000000 2.744982 1.271787 1.423899 3.862698 2.730646 3.761620 1.466874 2.400867 0.000000 2.859076 2.919234 1.462633 6.063070 5.201918 5.443377 3.750064 3.941984 2.549156 0.000000 5.047343 5.509361 5.530574 1.103095 2.236447 2.231750 3.307643 3.282121 4.742866 6.985099 0.000000 4.633927 5.133788 5.075747 1.104221 2.200889 2.198781 2.989240 2.962221 4.345628 6.491061 1.782357 0.000000 4.616419 3.528719 4.296191 2.236735 1.107120 3.148393 2.167709 3.048368 3.142153 5.594294 2.434336 3.056818 0.000000 4.760026 3.332239 4.308566 2.237891 1.104257 3.416723 2.187399 3.211206 3.065494 5.568545 2.859172 2.386112 1.775921 0.000000 3.326602 5.672621 4.572834 2.241313 3.418806 1.105168 3.253498 2.197748 4.508888 5.937290 2.851331 2.383512 4.159292 4.127083 0.000000 3.406995 5.460412 4.504093 2.239874 3.142847 1.107964 3.073711 2.166268 4.340678 5.887329 2.430653 3.058039 3.419923 4.153916 1.781132 0.000000 3.761034 2.410016 2.057596 6.376719 5.286987 6.006565 3.979190 4.506798 2.561838 1.103774 7.275957 6.792125 5.590783 5.496011 6.595225 6.489671 0.000000 3.132976 3.667516 2.134638 6.542617 5.816553 5.856549 4.356848 4.396528 3.271611 1.105301 7.536986 6.821002 6.359641 6.100760 6.168096 6.401116 1.799007 0.000000 3.135208 3.670385 2.134204 6.624810 5.821045 5.856556 4.370183 4.409235 3.277115 1.105252 7.464701 7.173219 6.078010 6.324904 6.382612 6.113837 1.798720 1.805480 0.000000 C7H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:10,4,5,6,7,8,9,3,2,1/CRV:5.3,6.3,7.3,9.1/rA:19SO1NCCCC3C3C3CHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s2s3s7;s3;s4;s4;s5;s5;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.9640569 0.9815921 0.6670253 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= 3403 NPrTT= 16889 LenC2= 3246 LenP2D= 11300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.221517658544 -798.469292868978 0.752224789565 -799.261073849551 -0.791780980573 -799.537562584482 -0.276488734931 -799.549643103946 -0.012080519464 -799.557668694847 -0.008025590902 -799.558422109514 -0.000753414667 -799.559343143807 -0.000921034293 -799.559379306441 -0.000036162634 -799.559385633935 -0.000006327493 -799.559386454672 -0.000000820737 -799.559517362324 -0.000130907652 -799.559517416525 -0.000000054200 -799.559517198584 0.000000217941 -799.559517487716 -0.000000289132 -799.559517496842 -0.000000009126 -799.559517497238 -0.000000000396 -799.559517497277 -0.000000000039 -799.559517497293 -0.000000000016 -799.559517497 19 7.965332694484e+02 -3.092409451159e+03 8.908654836836e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104821. IVT= 68692 IEndB= 68692 NGot= 2818572288 MDV= 2786491596 LenX= 2786491596 LenY= 2786475279 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33060476. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 3.74D+02 1.36D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 2.10D+02 2.57D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 9.02D-01 1.42D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 7.17D-04 3.97D-03. 40 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.21D-07 4.73D-05. 5 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 2.11D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 2.37D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.449 -0.276 115.229 -0.760 -0.150 57.001 192.914 -7.722 302.696 -2.118 -0.879 91.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.600S Sat Sep 2 04:14:56 2017 -88.14381 -18.72674 -14.05210 -9.99615 -9.94780 -9.93255 -9.92503 -9.91602 -9.91216 -9.90951 -7.74322 -5.76724 -5.76164 -5.75194 -0.93774 -0.86378 -0.79089 -0.71693 -0.68227 -0.63798 -0.62714 -0.54080 -0.51534 -0.49805 -0.43735 -0.41838 -0.41712 -0.40882 -0.38975 -0.37101 -0.35140 -0.34803 -0.33337 -0.32719 -0.32142 -0.31946 -0.30945 -0.28301 -0.22056 -0.20326 -0.18810 -0.07110 -0.05914 0.01820 0.04211 0.08182 0.08735 0.09677 0.10966 0.12425 0.12947 0.14124 0.15289 0.15912 0.16964 0.17668 0.20307 0.21322 0.21666 0.23008 0.23863 0.24552 0.25817 0.26991 0.27250 0.27968 0.30179 0.31775 0.32895 0.34530 0.34795 0.37425 0.38212 0.38761 0.40626 0.41543 0.43296 0.45841 0.47916 0.49002 0.51006 0.52530 0.55395 0.55744 0.56813 0.60256 0.60675 0.64346 0.65666 0.73159 0.79607 0.80765 0.81304 0.87372 0.90364 0.91440 0.95013 0.96217 0.97829 1.01491 1.04069 1.06414 1.07959 1.09571 1.10668 1.11754 1.17764 1.18925 1.26141 1.33696 1.42724 1.71173 5.06544 5.10860 5.18143 7.38012 22.32190 22.53769 22.54983 22.57258 22.61374 22.66585 22.73410 31.45129 41.57524 191.63288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C H H H H H H H H H 0.406417 -0.276653 -0.503753 -0.447038 -0.502633 -0.461600 0.306549 -0.312246 0.213170 -0.594554 0.224118 0.234263 0.238616 0.244309 0.236791 0.240995 0.283872 0.234766 0.234611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.406417 -0.276653 -0.503753 0.011343 -0.019708 0.016185 0.306549 -0.312246 0.213170 0.158695 0.00000 7.57650169e-01 -1.34350066e+00 -1.67581242e-02 1.22449292e+02 -2.76451549e-01 1.15229427e+02 -7.60213973e-01 -1.49744079e-01 5.70010198e+01 0.0007 0.0016 0.0023 8.7833 9.2549 12.3947 89.8389 126.0876 146.1013 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 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 89.8303 126.0814 146.0971 149.9278 208.9734 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