Gaussian 09 GINC-KIMIK2132 CBGUSER 000079791 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6487.inp" -scrdir="/scratch/" chk=000079791.chk nprocshared=8 mem=31GB #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 000079791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 10 10 12 5 6 7 12 8 13 9 14 9 15 16 11 17 18 19 1.3638 1.4035 1.2239 1.1598 1.3948 1.3948 1.3949 1.431 1.395 1.0867 1.3949 1.0874 1.3948 1.086 1.0861 1.4999 1.0927 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 10 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 2 11 11 17 18 19 18 19 19 114.0138 121.209 118.7902 120.0008 120.0024 120.8425 119.1551 120.0017 120.4444 119.5539 119.9948 120.9261 119.079 119.9947 120.0022 120.0031 120.0056 120.0117 119.9827 125.8592 109.9269 124.2138 109.7397 109.3816 109.7159 108.6447 110.669 108.6605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 12 12 5 5 10 10 -1 -2 179.9998 estimate D2E/DX2|estimate D2E/DX2 180.0144 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 10 10 4 4 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 1 1 1 2 2 2 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 2 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 17 18 19 17 18 19 90.0524 -89.9941 -0.1191 179.9934 179.9508 -0.0343 -0.0021 -179.9872 -179.9469 -0.0114 0.0071 179.9426 0.0028 179.9958 179.9882 -0.0188 -0.0129 179.9789 -179.949 0.0429 -0.0086 -179.9953 179.9982 0.0115 0.0136 -179.9997 -179.9782 0.0085 -60.5688 -179.6664 61.2309 119.5414 0.4438 -118.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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= 3741 NPrTT= 19579 LenC2= 3551 LenP2D= 12688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.89D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00202 0.01515 0.02034 0.02142 0.02156 0.02161 0.02170 0.02216 0.02265 0.02431 0.02608 0.04003 0.06561 0.07035 0.07295 0.10188 0.14898 0.15207 0.15831 0.15967 0.16000 0.16035 0.16486 0.17959 0.21075 0.22035 0.23257 0.24122 0.24914 0.26858 0.31141 0.34076 0.34295 0.34687 0.35090 0.35126 0.35234 0.35262 0.35437 0.38385 0.41184 0.42046 0.42371 0.44662 0.46208 0.46877 0.47985 0.62945 0.89549 1.18212 RFO step: Lambda=-9.95604279D-09. 1 2 3 0.00166640 0.00000280 0.00000000 0.00000257 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.67767 2.69076 2.35174 2.25962 2.69745 2.66957 2.68333 2.71733 2.67156 2.05957 2.66297 2.06767 2.67084 2.06942 2.06776 2.85124 2.08541 2.07701 2.08580 2.19328 1.97656 2.19901 2.10761 2.08151 2.10345 2.09823 2.07390 2.09718 2.11210 2.09874 2.07499 2.10945 2.11580 2.07355 2.09383 2.08880 2.09368 2.10070 2.16928 1.89090 2.22301 1.92189 1.91315 1.92068 1.92119 1.86682 1.91972 3.16466 3.14169 3.14099 -0.00098 0.00172 -3.13923 3.14092 -0.00073 -0.00032 3.14122 -3.14084 0.00086 0.00034 -3.14114 -0.00003 -3.14142 -3.14157 0.00022 -0.00003 3.14149 3.14146 -0.00022 0.00034 -3.14126 -3.14146 0.00013 -0.00031 3.14129 3.14136 -0.00023 -1.01441 -3.13045 1.03929 2.12786 0.01181 -2.10163 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00005 0.00003 0.00004 -0.00008 0.00001 0.00001 0.00147 0.00146 -0.00032 -0.00031 -0.00006 -0.00011 -0.00005 -0.00009 0.00007 0.00010 0.00006 0.00009 -0.00001 0.00003 0.00004 0.00007 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00008 -0.00004 0.00234 0.00227 0.00239 0.00235 0.00228 0.00240 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00006 -0.00006 0.00001 -0.00001 0.00006 -0.00002 0.00003 -0.00008 -0.00005 -0.00012 0.00108 0.00123 -0.00027 -0.00012 0.00024 0.00020 0.00010 0.00006 -0.00016 -0.00023 0.00000 -0.00007 -0.00012 -0.00015 -0.00009 -0.00011 -0.00007 -0.00011 0.00000 -0.00004 0.00005 0.00007 0.00007 0.00009 0.00005 0.00003 0.00009 0.00007 -0.00033 -0.00031 -0.00025 -0.00018 -0.00016 -0.00010 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00006 0.00000 0.00002 0.00001 0.00007 -0.00015 -0.00004 -0.00011 0.00255 0.00268 -0.00059 -0.00043 0.00018 0.00010 0.00005 -0.00003 -0.00009 -0.00013 0.00006 0.00002 -0.00014 -0.00012 -0.00005 -0.00004 -0.00009 -0.00009 -0.00005 -0.00006 0.00011 0.00009 0.00009 0.00007 0.00001 0.00003 0.00001 0.00003 0.00201 0.00196 0.00214 0.00217 0.00212 0.00230 2.67761 2.69077 2.35174 2.25961 2.69746 2.66960 2.68335 2.71733 2.67152 2.05958 2.66293 2.06767 2.67088 2.06942 2.06776 2.85123 2.08540 2.07702 2.08580 2.19335 1.97658 2.19901 2.10759 2.08151 2.10343 2.09824 2.07392 2.09714 2.11213 2.09874 2.07493 2.10951 2.11580 2.07359 2.09380 2.08880 2.09373 2.10066 2.16929 1.89091 2.22298 1.92194 1.91315 1.92070 1.92120 1.86689 1.91956 3.16462 3.14158 -3.13965 0.00170 0.00113 -3.13966 3.14110 -0.00063 -0.00026 3.14119 -3.14093 0.00073 0.00040 -3.14112 -0.00017 -3.14154 3.14156 0.00019 -0.00011 3.14139 3.14141 -0.00027 0.00045 -3.14117 -3.14137 0.00020 -0.00031 3.14131 3.14137 -0.00019 -1.01240 -3.12849 1.04144 2.13003 0.01394 -2.09932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.006535 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360306e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 10 10 12 5 6 7 12 8 13 9 14 9 15 16 11 17 18 19 1.417 1.4239 1.2445 1.1957 1.4274 1.4127 1.42 1.4379 1.4137 1.0899 1.4092 1.0942 1.4133 1.0951 1.0942 1.5088 1.1036 1.0991 1.1038 -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 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 4 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 10 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 2 11 11 17 18 19 18 19 19 125.6656 113.2485 125.9943 120.7572 119.2616 120.5188 120.2196 118.8259 120.1595 121.0146 120.2491 118.8881 120.8627 121.2266 118.8056 119.9677 119.6796 119.9592 120.3612 124.2904 108.3403 127.3693 110.1161 109.6155 110.047 110.0764 106.9608 109.9917 -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 A29 3 12 5 10 -1 181.3216 -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 10 10 4 4 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 1 1 1 2 2 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 2 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 17 18 19 17 18 -180.0347 -0.0564 0.0983 -179.8647 179.9615 -0.0416 -0.0181 179.9788 -179.9571 0.0491 0.0196 -179.9741 -0.0018 -179.9902 180.0013 0.0129 -0.0016 179.9938 179.9922 -0.0124 0.0195 -179.9809 -179.9923 0.0073 -0.018 179.9824 179.9866 -0.0129 -58.1213 -179.3616 59.5472 121.9172 0.6768 -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 0 154.10179999999997 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.341008 0.000000 3.589132 4.275796 0.000000 1.363847 2.687516 3.516072 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85934 0.94603 0.89330 1.01191 1.28772 1.16865 0.14247 0.46195 0.34993 1.13252 0.85914 0.97986 0.84418 1.31134 1.00401 1.07112 0.40496 0.36066 0.21617 1.16037 0.82965 0.94801 0.74634 0.88324 1.02458 0.82861 0.19067 0.16424 0.21460 1.17431 0.81383 0.77311 0.29750 0.78525 0.96537 0.83190 -0.02897 -0.03535 0.15895 1.17423 0.81393 0.75690 0.36781 0.92987 0.88358 0.85387 -0.13445 -0.10194 0.16246 1.17434 0.81405 0.75561 0.51664 0.92178 0.92981 0.78882 0.06638 0.13893 0.22684 1.17436 0.81398 0.75610 0.55666 0.90337 0.95293 0.77028 0.06776 0.15668 0.21375 1.17440 0.81412 0.75991 0.51167 0.91435 0.94418 0.76084 0.02657 0.09696 0.19908 1.17437 0.81414 0.75660 0.51869 0.93905 0.91325 0.77677 0.15329 -0.03940 0.21934 1.17465 0.81400 0.81407 0.22271 0.89050 0.72023 0.83233 0.07630 0.14647 0.07275 1.17413 0.81430 0.72874 0.70848 0.86459 0.94787 0.95329 0.14066 0.21197 0.20967 1.17452 0.81360 0.78170 0.30813 0.84250 0.92376 0.80427 0.22861 0.17396 0.20787 0.51459 0.22938 0.51574 0.21790 0.51834 0.23724 0.51819 0.23581 0.50716 0.24610 0.50739 0.24056 0.50567 0.23205 -1.7710 3.6527 1.2776 4.2557 -52.3744 -73.8015 -75.0205 3.1059 5.0204 3.6111 14.6911 -6.7360 -7.9550 3.1059 5.0204 3.6111 -0.9577 51.0181 3.9297 -21.5317 7.0485 -2.4772 -5.9952 -7.6538 3.0764 1.9033 -1353.9211 -956.5382 -207.4575 3.3470 27.3473 24.8349 10.9829 -5.6664 -1.7599 -372.0268 -315.3698 -175.9240 6.7616 3.8449 -1.5959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.360692 0.000000 3.480676 5.840049 0.000000 1.416964 2.953747 3.585878 0.000000 2.375307 4.349117 2.633512 1.427431 0.000000 2.521165 2.902843 4.935292 1.412676 2.468945 0.000000 3.693475 5.361578 3.556409 2.456688 1.419956 2.844055 0.000000 3.775687 4.275409 5.457755 2.433128 2.824318 1.413726 2.440428 0.000000 4.238452 5.334463 4.906282 2.827711 2.453180 2.463309 1.409181 1.413349 0.000000 1.423888 1.244488 4.782250 2.527446 3.740614 3.077436 4.967972 4.484119 5.268641 0.000000 2.378231 2.470747 4.968059 3.754779 4.706069 4.538696 6.063822 5.926098 6.577987 1.508810 0.000000 2.717690 5.036665 1.195739 2.487957 1.437947 3.782953 2.477766 4.262265 3.767466 4.124108 4.655370 0.000000 2.800443 2.218072 5.754874 2.174981 3.455699 1.089876 3.933930 2.185007 3.453151 2.814054 4.321406 4.660509 0.000000 4.546324 6.388019 3.512249 3.443440 2.171318 3.938127 1.094163 3.439041 2.182864 5.894631 6.866962 2.687392 5.027988 0.000000 4.675893 4.720591 6.552844 3.421297 3.919399 2.165588 3.433287 1.095089 2.177845 5.170412 6.662880 5.357345 2.503081 4.347232 0.000000 5.332174 6.353029 5.721833 3.921910 3.444248 3.452826 2.173275 2.181330 1.094209 6.349012 7.671140 4.648507 4.356180 2.516914 2.513431 0.000000 2.622957 3.181945 4.657876 3.986476 4.743274 4.917376 6.123607 6.247998 6.765927 2.153981 1.103552 4.495355 4.831896 6.839001 7.049695 7.850924 0.000000 3.332642 2.633563 6.065143 4.628266 5.702456 5.197223 7.019099 6.610067 7.407612 2.144288 1.099105 5.740927 4.769966 7.873114 7.229192 8.490997 1.805154 0.000000 2.633343 3.174040 4.679936 3.994007 4.756035 4.918749 6.134730 6.250393 6.772690 2.153260 1.103758 4.513875 4.828321 6.852431 7.049281 7.857582 1.773912 1.804389 0.000000 1.3148195 0.7667544 0.4857944 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= 132 132 132 132 132 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 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 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 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 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 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 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= 3741 NPrTT= 19579 LenC2= 3520 LenP2D= 12484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.25D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.392241387503 -551.276405391807 0.115835995696 -551.541335057866 -0.264929666059 -551.540057176963 0.001277880903 -551.583543002071 -0.043485825108 -551.623997089806 -0.040454087735 -551.624022167281 -0.000025077475 -551.624381564413 -0.000359397133 -551.624393566639 -0.000012002225 -551.624396552725 -0.000002986086 -551.624360499957 0.000036052768 -551.624360453100 0.000000046857 -551.624360625881 -0.000000172781 -551.624360649870 -0.000000023989 -551.624360671495 -0.000000021625 -551.624360671874 -0.000000000379 -551.624360671911 -0.000000000036 -551.624360671914 -0.000000000003 -551.624360671918 -0.000000000005 -551.624360672 19 5.497258623613e+02 -2.560354394768e+03 8.223539553839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96767767e-01 1.43707779e+00 5.02634535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025249897 -0.003241133 0.010762793 -0.019162174 0.002922496 -0.024249856 0.039101080 -0.068315069 -0.000214168 -0.033743756 0.013146182 -0.000012063 0.007571072 -0.019839631 -0.000672682 0.001195206 0.008786841 0.002869876 -0.016872429 -0.003354507 -0.004706008 -0.004177553 0.008710566 0.001007743 -0.010843241 -0.002594010 -0.003620577 0.038831351 -0.000409127 0.010192506 0.001866645 0.000957638 -0.003167208 -0.032514899 0.062315571 0.000903784 0.005097628 0.003010079 0.001716051 0.000779198 -0.005387886 -0.000670615 -0.002537288 0.005443859 0.000110420 -0.005448463 -0.000484927 -0.001782651 0.001979754 0.001662262 0.008223523 0.001706105 0.000563055 -0.003668164 0.001921867 -0.003892261 0.006977296 0.068315069 0.017364278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.638386506200 -551.638416589781 -0.000030083581 -551.638423245627 -0.000006655846 -551.638422445174 0.000000800454 -551.638423456061 -0.000001010887 -551.638423447677 0.000000008384 -551.638423460308 -0.000000012631 -551.638423460936 -0.000000000628 -551.638423461028 -0.000000000092 -551.638423461036 -0.000000000007 -551.638423461 10 5.489524749781e+02 -2.521746259083e+03 8.035577544862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 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 -18.838653 -18.789503 -14.020823 -10.060527 -10.005786 -9.966601 -9.955372 -9.942616 -9.937891 -9.933248 -9.932617 -9.922693 -1.038075 -0.970078 -0.842904 -0.810892 -0.732935 -0.721596 -0.689895 -0.613307 -0.604147 -0.544751 -0.508475 -0.463732 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2.945040 3.068515 2.958023 2.532726 3.009557 2.720258 2.617342 3.011243 2.838483 2.658698 2.938006 3.185685 3.706694 2.935149 4.963931 5.384520 57.411261 57.404316 57.410382 57.404520 57.388848 57.409764 57.395618 57.393363 57.381083 80.059304 105.850350 105.842044 5.489524749781D+02 PT2140.700S 2017-06-12T05:04:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.253591 -0.183981 0.009698 0.264092 0.293738 -0.333181 -0.365879 -0.202071 -0.226091 0.235996 -0.753689 -0.258911 0.256036 0.266359 0.244422 0.246001 0.246735 0.252047 0.262272 0.00000 -9.96660 -9.95537 -9.94262 -9.93789 -9.93325 -9.93262 -9.92269 -1.03808 -0.97008 -0.84290 -0.81089 -0.73293 -0.72160 -0.68989 -0.61331 -0.60415 -0.54475 -0.50848 -0.46373 -0.45555 -0.44298 -0.43990 -0.41558 -0.41120 -0.39008 -0.37979 -0.36698 -0.35400 -0.34699 -0.33064 -0.32170 -0.31447 -0.30583 -0.29905 -0.25202 -0.25162 -0.23706 -0.09453 -0.07930 -0.04785 -0.01897 0.01857 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85934 0.94791 0.88904 0.99655 1.20284 1.24017 0.17315 0.36392 0.46805 1.13254 0.85914 0.97889 0.85594 1.31050 1.06204 1.00411 0.41795 0.22213 0.37177 1.16045 0.82961 0.95367 0.76639 0.86185 1.00951 0.82901 0.20541 0.17691 0.22769 1.17446 0.81388 0.77411 0.33973 0.73902 0.95962 0.82534 -0.04581 -0.02721 0.19398 1.17427 0.81399 0.75177 0.42219 0.92600 0.87058 0.84341 -0.14347 -0.09807 0.22132 1.17435 0.81410 0.75341 0.53460 0.92682 0.93471 0.76824 0.02308 0.14659 0.23770 1.17441 0.81401 0.75702 0.55866 0.90292 0.94854 0.75011 0.05678 0.15284 0.22494 1.17443 0.81412 0.75854 0.54027 0.91636 0.93898 0.74079 0.00433 0.08623 0.23237 1.17440 0.81418 0.75546 0.52680 0.94499 0.90429 0.76303 0.14722 -0.03310 0.23462 1.17473 0.81398 0.81577 0.24285 0.86719 0.82568 0.71544 0.06177 0.06650 0.15354 1.17416 0.81432 0.72751 0.72048 0.86211 0.94426 0.94300 0.13994 0.20046 0.21502 1.17458 0.81365 0.78558 0.31709 0.82230 0.91227 0.79519 0.22879 0.15770 0.20586 0.50492 0.18630 0.51272 0.22457 0.51404 0.24663 0.51403 0.24451 0.50100 0.23778 0.50466 0.24805 0.50091 0.23806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.273288 -0.215024 -0.020508 0.252879 0.218030 -0.313609 -0.340247 -0.206411 -0.231900 0.262548 -0.741259 -0.213011 0.308780 0.262701 0.239325 0.241462 0.261223 0.247284 0.261026 0.00000 -5.39364070e-01 9.05205905e-01 -1.60686876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3709 2.3008 -0.4084 2.7092 -50.7617 -84.3359 -70.4233 -0.6423 1.3311 1.9964 17.7452 -15.8289 -1.9164 -0.6423 1.3311 1.9964 2.9670 17.3960 -11.0515 -37.1236 -8.1694 -3.7063 7.1869 -7.0788 -13.6864 5.9869 -1449.0771 -1294.9609 -102.0188 -87.0561 -24.1066 -120.5747 85.9385 -47.1264 60.9884 -467.8878 -315.5312 -206.0382 17.9727 -13.5145 -29.5475 0 -551.6384235 9.218E-9 1.267E-5 13.1931502,-11.7683874,-1.4247629,-0.4775546,0.9896301,1.4842636 C01 [X(C9H7N1O2)] -0.5393641 0.9052059 -0.1606869 @ -0.000021041 -0.000000483 -0.000015855 0.000015883 0.000002559 -0.000007185 -0.000000790 0.000007984 -0.000004343 0.000018668 -0.000018502 0.000007504 0.000010246 -0.000005325 0.000001460 -0.000029633 0.000017610 -0.000002107 -0.000020581 0.000026076 -0.000002941 0.000021159 0.000010180 -0.000006356 0.000004883 -0.000023099 0.000002024 -0.000001220 -0.000007889 0.000024702 -0.000015142 -0.000023057 -0.000027119 -0.000011984 -0.000003485 0.000020981 0.000007767 -0.000004485 -0.000008662 0.000002721 -0.000000394 -0.000003147 -0.000001459 -0.000000516 -0.000002042 -0.000000003 0.000009610 -0.000002833 0.000001049 0.000010251 0.000012454 0.000009859 -0.000006532 0.000007914 0.000009617 0.000009499 0.000005549 154.10179999999997 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000079791 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17335.inp" -scrdir="/scratch/" chk=000079791-Freq.chk nprocshared=8 mem=31GB #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 000079791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000129 0.000042 0.019926 0.005445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.989854e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.5975785848 134 316 134 42 42 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 0 154.10179999999997 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.360692 0.000000 3.480676 5.840049 0.000000 1.416964 2.953748 3.585878 0.000000 2.375307 4.349117 2.633513 1.427431 0.000000 2.521164 2.902844 4.935292 1.412676 2.468945 0.000000 3.693475 5.361578 3.556409 2.456688 1.419956 2.844055 0.000000 3.775687 4.275409 5.457756 2.433129 2.824318 1.413727 2.440428 0.000000 4.238451 5.334463 4.906282 2.827710 2.453180 2.463308 1.409181 1.413348 0.000000 1.423888 1.244489 4.782250 2.527447 3.740615 3.077436 4.967973 4.484120 5.268640 0.000000 2.378232 2.470747 4.968059 3.754779 4.706069 4.538696 6.063822 5.926099 6.577987 1.508810 0.000000 2.717690 5.036665 1.195739 2.487957 1.437947 3.782953 2.477767 4.262266 3.767466 4.124108 4.655370 0.000000 2.800442 2.218073 5.754874 2.174982 3.455699 1.089877 3.933931 2.185007 3.453151 2.814054 4.321406 4.660509 0.000000 4.546324 6.388020 3.512250 3.443440 2.171318 3.938127 1.094163 3.439041 2.182865 5.894631 6.866962 2.687392 5.027988 0.000000 4.675892 4.720591 6.552844 3.421297 3.919399 2.165588 3.433288 1.095089 2.177845 5.170412 6.662880 5.357346 2.503081 4.347232 0.000000 5.332173 6.353029 5.721834 3.921910 3.444248 3.452826 2.173275 2.181330 1.094210 6.349013 7.671140 4.648508 4.356180 2.516914 2.513431 0.000000 2.622957 3.181945 4.657876 3.986476 4.743273 4.917376 6.123606 6.247998 6.765926 2.153980 1.103553 4.495355 4.831895 6.839001 7.049695 7.850924 0.000000 3.332643 2.633562 6.065143 4.628266 5.702456 5.197222 7.019100 6.610068 7.407611 2.144288 1.099105 5.740927 4.769966 7.873114 7.229192 8.490998 1.805155 0.000000 2.633343 3.174041 4.679936 3.994008 4.756036 4.918749 6.134731 6.250393 6.772690 2.153260 1.103757 4.513875 4.828322 6.852431 7.049282 7.857582 1.773912 1.804389 0.000000 C9H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,9,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.1,11.1/rA:19OO1N1C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2;s10;s3s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.3148192 0.7667543 0.4857944 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= 3741 NPrTT= 19579 LenC2= 3520 LenP2D= 12484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.25D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.416442278743 -551.269218722693 0.147223556050 -551.554597691236 -0.285378968543 -551.590762910027 -0.036165218791 -551.626208122569 -0.035445212542 -551.637917043947 -0.011708921378 -551.638352132780 -0.000435088833 -551.638461661980 -0.000109529201 -551.638478162953 -0.000016500972 -551.638479929907 -0.000001766954 -551.638459953891 0.000019976015 -551.638459996086 -0.000000042194 -551.638460076783 -0.000000080697 -551.638460131340 -0.000000054556 -551.638460151496 -0.000000020156 -551.638460152207 -0.000000000711 -551.638460152308 -0.000000000101 -551.638460152322 -0.000000000014 -551.638460152327 -0.000000000005 -551.638460152 19 5.489522402810e+02 -2.521745640155e+03 8.035573611364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 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= 6.44D-15 1.67D-09 XBig12= 3.58D+02 1.11D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 1.63D+02 3.12D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 9.54D-01 1.62D-01. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 5.83D-04 4.40D-03. 46 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 1.59D-07 5.56D-05. 13 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 1.88D-11 6.87D-07. 1 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 2.62D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.629 7.806 139.122 0.016 0.010 47.477 239.448 14.483 320.777 0.015 0.016 69.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.900S 2017-06-12T05:05:56.000+02:00 -18.83866 -18.78950 -14.02082 -10.06054 -10.00579 -9.96661 -9.95538 -9.94263 -9.93790 -9.93326 -9.93262 -9.92269 -1.03808 -0.97008 -0.84291 -0.81090 -0.73294 -0.72160 -0.68990 -0.61331 -0.60415 -0.54476 -0.50848 -0.46374 -0.45555 -0.44299 -0.43990 -0.41559 -0.41120 -0.39008 -0.37979 -0.36698 -0.35401 -0.34700 -0.33065 -0.32171 -0.31447 -0.30583 -0.29905 -0.25202 -0.25162 -0.23706 -0.09453 -0.07930 -0.04785 -0.01897 0.01857 0.04059 0.08279 0.09924 0.10052 0.10949 0.11519 0.12691 0.13711 0.14149 0.15369 0.16153 0.16725 0.19734 0.21567 0.22418 0.22573 0.24765 0.24917 0.25627 0.26670 0.27645 0.27855 0.28893 0.31036 0.33937 0.34093 0.34200 0.35265 0.36415 0.37285 0.37833 0.38615 0.38899 0.39517 0.40879 0.42654 0.43154 0.44492 0.47281 0.48925 0.50665 0.52705 0.56789 0.58577 0.59266 0.59811 0.61898 0.66682 0.67153 0.69453 0.69801 0.71933 0.75043 0.80846 0.84286 0.85121 0.87528 0.90149 0.93642 0.93745 0.98040 0.99481 1.03949 1.05116 1.08023 1.11769 1.12501 1.14639 1.20817 1.25108 1.31691 1.36974 1.43013 1.62488 1.68244 22.24223 22.34842 22.49633 22.54752 22.59391 22.60971 22.63597 22.65773 22.74494 31.48134 41.48577 41.49942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.273255 -0.214966 -0.020471 0.253080 0.218044 -0.313646 -0.340215 -0.206423 -0.231929 0.262358 -0.741211 -0.213120 0.308726 0.262697 0.239343 0.241484 0.261219 0.247267 0.261017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.273255 -0.214966 -0.020471 0.253080 0.218044 -0.004919 -0.077518 0.032920 0.009555 0.262358 0.028292 -0.213120 0.00000 -2.88496980e-01 -1.02620908e+00 2.54642246e-03 1.37629013e+02 7.80573169e+00 1.39121670e+02 1.64923333e-02 9.79005054e-03 4.74765509e+01 -0.0007 -0.0004 0.0005 6.2883 9.4916 11.0280 27.7373 63.0145 85.7101 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 27.7030 62.9894 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0.7825 1.3836 1.0483 1.9271 2.0207 1.3119 1.3331 2.5293 1.4201 11.5873 1.4022 2.7033 1.3210 1.2964 3.2368 9.7564 9.9558 16.1919 35.4927 5.5386 6.2046 6.3340 6.4302 6.4194 6.5378 6.6585 5.7349 1.6960 2.2518 6.1733 0.0017 1.5596 0.8566 2.0315 0.5737 0.0052 4.0627 8.6927 7.2195 0.2056 2.0058 3.3211 7.7217 8.9021 4.0282 6.2897 98.6913 68.8742 0.6836 6.1236 111.0953 1.4219 11.8288 10.0171 84.1780 486.8714 35.2343 34.2097 40.4991 1.4922 7.3849 62.8469 42.7896 25.6800 19.8441 63.2336 5.0906 16.8134 199.5110 24.4015 0.0829 3.7666 1.6792 9.5362 9.1409 12.7078 5.2908 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.36 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.03 0.09 -0.34 -0.46 0.00 0.00 0.10 -0.09 0.34 -0.45 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 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