Gaussian 09 GINC-KIMIK2033 CBGUSER 000102871 EM64L-G09RevD.01 30-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 157.05620319999997 0 1 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18946.inp" -scrdir="/scratch/" chk=000102871.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 000102871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 18 11 19 10 11 8 16 17 8 9 12 13 10 14 11 15 1.3627 1.3594 0.981 1.3558 0.9809 1.2242 1.2241 1.4626 1.0195 1.0192 1.5372 1.531 1.0979 1.0978 1.5185 1.0969 1.5106 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 16 8 8 8 9 9 12 6 6 6 7 7 10 1 1 1 7 7 11 2 2 4 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 18 19 16 17 17 9 12 13 12 13 13 7 10 14 10 14 14 7 11 15 11 15 15 4 8 8 5 9 9 111.8528 111.9365 109.6613 109.5245 106.2178 115.1352 108.7645 108.4302 108.356 109.7525 106.0142 112.7158 108.0429 107.636 112.1954 108.9649 107.0353 108.7491 110.8963 106.9145 110.5677 111.8555 107.8097 122.5712 111.974 125.4546 123.1968 112.5097 124.2901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 16 16 16 17 17 17 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 6 6 7 7 14 14 1 1 7 7 15 15 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 8 5 9 7 10 14 7 10 14 6 10 14 6 10 14 6 10 14 1 11 15 1 11 15 1 11 15 2 4 2 4 2 4 3 5 3 5 3 5 -0.1101 -179.9885 -0.2011 -179.5563 172.3912 -63.0618 52.207 56.1998 -179.2531 -63.9843 60.3384 -61.9003 179.7552 -177.873 59.8882 -58.4563 -63.0177 174.7436 56.3991 59.8566 -178.1597 -57.9954 -62.1524 59.8313 179.9957 -177.492 -55.5083 64.656 174.7596 -5.1146 -60.3828 119.743 59.097 -120.7772 -177.3997 3.2534 61.8873 -117.4596 -60.6718 119.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 17646 LenC2= 3201 LenP2D= 11415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.12D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00389 0.00464 0.00615 0.00942 0.01451 0.02228 0.02269 0.03884 0.04132 0.04420 0.04782 0.05057 0.05178 0.05418 0.05995 0.06842 0.08099 0.10532 0.12211 0.15156 0.15625 0.16081 0.16187 0.17740 0.18231 0.20054 0.21239 0.22617 0.23870 0.25032 0.25138 0.26847 0.28844 0.29589 0.30312 0.31936 0.33550 0.33923 0.34078 0.34393 0.36142 0.40239 0.44285 0.44407 0.50962 0.51306 0.52209 0.53404 0.91993 0.93292 RFO step: Lambda=-3.80095347D-07. 1 2 0.00054737 0.00000035 0.00000761 0.00000760 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.75498 2.63020 1.87962 2.65858 1.88069 2.36166 2.34955 2.76355 1.93612 1.92707 2.95746 2.89362 2.08622 2.08774 2.89734 2.10338 2.87938 2.09493 1.91443 1.90848 1.99174 2.02891 2.00672 1.93821 1.91996 1.88737 1.93259 1.88475 1.89966 1.95771 1.89768 1.97046 1.94780 1.84824 1.83888 1.90567 1.88575 1.87361 1.98096 1.88671 1.92822 2.14891 1.94518 2.18837 2.14835 1.90095 2.23386 -0.08243 3.09805 -0.00661 3.12788 -2.26870 -0.10606 1.92795 1.61568 -2.50487 -0.47086 0.89950 -1.23491 3.05615 3.04519 0.91079 -1.08134 -1.16547 2.98332 0.99119 1.21556 -2.96284 -0.81745 -0.92284 1.18194 -2.95585 -3.00109 -0.89630 1.24909 -3.12292 0.05862 -0.95439 2.22715 1.04354 -2.05811 -3.02881 0.10523 1.13838 -2.01076 -0.98400 2.15005 0.00019 0.00007 -0.00001 0.00022 -0.00004 -0.00010 -0.00016 0.00010 -0.00001 -0.00003 -0.00008 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00012 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00055 0.00037 0.00002 0.00042 -0.00005 -0.00011 -0.00016 -0.00001 0.00006 0.00003 -0.00008 -0.00006 -0.00005 -0.00003 -0.00005 0.00013 -0.00033 0.00003 -0.00003 -0.00012 -0.00012 0.00023 0.00007 -0.00015 -0.00022 0.00024 -0.00007 0.00014 0.00009 -0.00004 -0.00014 -0.00021 0.00049 0.00000 -0.00009 -0.00028 0.00004 -0.00035 0.00031 -0.00014 0.00037 -0.00033 0.00028 0.00005 -0.00011 -0.00015 0.00025 0.00041 0.00038 -0.00030 0.00061 0.00034 0.00084 0.00051 -0.00009 0.00041 0.00009 0.00069 0.00054 0.00040 0.00034 0.00019 0.00005 0.00046 0.00031 0.00017 0.00013 0.00019 0.00077 0.00057 0.00063 0.00122 0.00042 0.00048 0.00106 0.00032 0.00030 0.00051 0.00048 0.00069 0.00067 -0.00002 0.00094 0.00010 0.00106 -0.00021 0.00075 0.00026 0.00000 -0.00003 0.00029 -0.00003 -0.00005 -0.00010 0.00036 -0.00004 -0.00007 -0.00031 -0.00004 0.00010 0.00001 -0.00015 -0.00005 -0.00027 -0.00010 -0.00010 -0.00008 0.00015 -0.00017 -0.00008 0.00001 0.00016 0.00011 -0.00034 0.00031 -0.00024 0.00024 -0.00005 -0.00004 -0.00014 0.00007 -0.00011 -0.00022 0.00013 -0.00023 0.00000 0.00015 0.00015 0.00009 -0.00016 0.00005 0.00002 -0.00021 0.00019 0.00003 0.00075 0.00046 0.00027 -0.00043 -0.00047 -0.00066 -0.00027 -0.00031 -0.00050 -0.00031 -0.00033 -0.00017 -0.00063 -0.00065 -0.00049 -0.00076 -0.00078 -0.00062 -0.00071 -0.00070 -0.00040 -0.00069 -0.00068 -0.00038 -0.00039 -0.00038 -0.00007 0.00001 0.00074 0.00019 0.00092 0.00014 0.00088 0.00037 0.00017 0.00056 0.00036 0.00025 0.00005 0.00082 0.00037 -0.00002 0.00070 -0.00008 -0.00015 -0.00026 0.00035 0.00002 -0.00005 -0.00039 -0.00009 0.00005 -0.00002 -0.00020 0.00008 -0.00060 -0.00006 -0.00013 -0.00021 0.00007 0.00009 0.00003 -0.00014 -0.00006 0.00034 -0.00042 0.00045 -0.00015 0.00021 -0.00019 -0.00025 0.00035 0.00007 -0.00020 -0.00051 0.00018 -0.00058 0.00031 0.00001 0.00052 -0.00024 0.00012 0.00010 -0.00009 -0.00035 0.00044 0.00044 0.00113 0.00016 0.00088 -0.00009 0.00036 -0.00016 -0.00034 0.00011 -0.00041 0.00037 0.00021 0.00023 -0.00029 -0.00046 -0.00043 -0.00031 -0.00047 -0.00045 -0.00059 -0.00051 0.00037 -0.00012 -0.00005 0.00084 0.00003 0.00010 0.00099 0.00033 0.00104 0.00070 0.00141 0.00084 0.00155 0.00034 0.00111 0.00066 0.00142 0.00003 0.00080 2.75580 2.63056 1.87960 2.65929 1.88061 2.36150 2.34929 2.76390 1.93614 1.92703 2.95707 2.89353 2.08627 2.08771 2.89714 2.10346 2.87879 2.09487 1.91431 1.90827 1.99181 2.02900 2.00675 1.93807 1.91990 1.88771 1.93217 1.88520 1.89951 1.95792 1.89749 1.97021 1.94815 1.84832 1.83868 1.90516 1.88593 1.87303 1.98128 1.88672 1.92874 2.14867 1.94530 2.18847 2.14826 1.90060 2.23431 -0.08198 3.09917 -0.00645 3.12876 -2.26880 -0.10570 1.92780 1.61533 -2.50476 -0.47126 0.89987 -1.23470 3.05639 3.04490 0.91033 -1.08177 -1.16577 2.98285 0.99074 1.21497 -2.96335 -0.81708 -0.92296 1.18190 -2.95501 -3.00106 -0.89620 1.25008 -3.12259 0.05966 -0.95369 2.22855 1.04438 -2.05656 -3.02847 0.10634 1.13904 -2.00934 -0.98396 2.15085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000048 0.002183 0.000547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.546402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 18 11 19 10 11 8 16 17 8 9 12 13 10 14 11 15 1.4579 1.3918 0.9946 1.4069 0.9952 1.2497 1.2433 1.4624 1.0246 1.0198 1.565 1.5312 1.104 1.1048 1.5332 1.1131 1.5237 1.1086 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 10 11 8 8 16 8 8 8 9 9 12 6 6 6 7 7 10 1 1 1 7 7 11 2 2 4 3 3 5 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 18 19 16 17 17 9 12 13 12 13 13 7 10 14 10 14 14 7 11 15 11 15 15 4 8 8 5 9 9 109.689 109.3478 114.1185 116.2479 114.9766 111.0514 110.0056 108.1382 110.7291 107.9882 108.8424 112.1687 108.729 112.899 111.6005 105.8966 105.3598 109.1868 108.0456 107.35 113.5008 108.1005 110.4788 123.1235 111.4506 125.3845 123.0912 108.9163 127.991 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 18 18 19 19 16 16 16 17 17 17 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 6 6 7 7 14 14 1 1 7 7 15 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 4 8 5 9 7 10 14 7 10 14 6 10 14 6 10 14 6 10 14 1 11 15 1 11 15 1 11 15 2 4 2 4 2 4 3 5 3 5 3 -4.7228 177.505 -0.3789 179.2145 -129.9869 -6.077 110.4635 92.5715 -143.5185 -26.9781 51.5373 -70.7549 175.1046 174.4765 52.1843 -61.9562 -66.7763 170.9315 56.791 69.6463 -169.7584 -46.8364 -52.8751 67.7203 -169.3577 -171.9496 -51.3542 71.5678 -178.9299 3.3587 -54.6825 127.6061 59.7904 -117.921 -173.5383 6.0294 65.2244 -115.2079 -56.3788 -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 0 157.05620319999997 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13093 0.86137 1.02134 0.91866 1.35762 1.18325 1.40390 0.46186 0.35004 0.47446 1.13227 0.85946 0.94911 0.86737 1.23763 1.04526 1.19945 0.46491 0.23847 0.41269 1.13227 0.85948 0.94932 0.86396 1.06693 1.16957 1.24709 0.26572 0.37050 0.48266 1.13250 0.85917 0.97754 0.83647 1.04792 1.26061 1.08445 0.32620 0.42136 0.25733 1.13251 0.85917 0.97915 0.83843 1.23750 1.12073 1.03040 0.36844 0.26138 0.36366 1.15941 0.83096 0.84348 0.82193 0.98257 0.95603 1.12179 0.19880 0.22068 0.41802 1.17423 0.81418 0.72772 0.63371 0.85274 0.94457 0.89490 0.05344 0.23151 0.15246 1.17428 0.81409 0.73140 0.60179 0.89107 0.84988 0.88419 0.10964 0.11478 0.05464 1.17433 0.81403 0.76112 0.50104 0.86774 0.74904 0.96105 0.03401 0.00137 0.11574 1.17459 0.81391 0.81087 0.19044 0.79056 0.85861 0.81132 0.15559 0.12031 0.10066 1.17456 0.81390 0.81159 0.21051 0.91546 0.81802 0.74234 0.13776 0.08864 0.17589 0.51026 0.22777 0.51246 0.23870 0.51853 0.22683 0.51136 0.25248 0.50727 0.20989 0.51049 0.22793 0.47588 0.13791 0.47438 0.13149 0.3717 -3.9722 3.5031 5.3093 -56.3972 -58.2941 -67.1630 -6.3533 -4.6357 0.6798 4.2209 2.3240 -6.5449 -6.3533 -4.6357 0.6798 37.0250 6.0277 -4.1427 -35.2397 -25.3855 24.1090 16.2039 3.3676 5.2962 -5.6488 -1379.9387 -393.5609 -235.7165 -109.7232 -2.1550 -18.6350 13.5143 -4.0559 -10.4460 -311.3479 -317.2794 -119.2895 11.7393 -9.9466 -0.8570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.05620319999997 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.202046 0.000000 3.642883 5.737629 0.000000 3.324001 2.323803 6.119876 0.000000 2.773294 5.388145 2.331340 6.013042 0.000000 3.564372 3.673272 4.469560 2.751797 5.402480 0.000000 2.436681 2.910622 2.981087 3.604292 3.537213 2.512994 0.000000 3.041064 2.418416 4.312898 2.476216 4.914838 1.462409 1.565021 0.000000 1.457874 3.660988 2.385543 3.829865 2.489934 2.929313 1.531238 2.552566 0.000000 2.876888 1.391840 5.341580 1.249734 5.327453 2.435007 2.562554 1.533208 3.148168 0.000000 2.413155 4.866837 1.406861 5.322077 1.243329 4.297697 2.554822 3.924013 1.523704 4.592198 0.000000 2.647868 2.532989 3.497582 3.924409 3.568263 3.453937 1.103981 2.202325 2.181774 2.753289 2.885035 0.000000 3.375628 3.868587 2.585319 4.516715 3.818357 2.805429 1.104784 2.178612 2.147114 3.493977 2.715369 1.796424 0.000000 4.026674 2.625385 4.914852 3.118570 5.682063 2.155061 2.154634 1.113061 3.477432 2.119835 4.690516 2.495895 2.432717 0.000000 2.078049 4.233793 2.631524 3.793488 3.212234 2.435657 2.151382 2.661000 1.108590 3.373427 2.175452 3.074348 2.535487 3.663427 0.000000 3.751671 3.811124 5.235811 2.247822 5.920032 1.024553 3.290237 2.100677 3.462339 2.432146 4.907631 4.143575 3.757879 2.819850 2.877283 0.000000 4.473957 4.450735 4.710204 3.643518 6.010073 1.019764 3.053809 2.120764 3.626334 3.296655 4.826384 4.013793 2.988001 2.392165 3.075003 1.723937 0.000000 3.584309 0.994650 6.523379 2.413758 5.908814 4.394103 3.812955 3.288912 4.341674 1.964533 5.528487 3.412464 4.818447 3.543288 4.889049 4.338464 5.227569 0.000000 4.374561 6.568648 0.995217 7.058677 2.417592 5.462978 3.882879 5.277597 3.262130 6.269182 1.974195 4.248618 3.454935 5.839020 3.551983 6.222087 5.675101 7.329879 0.000000 1.9362326 0.6370532 0.5619628 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= 124 124 124 125 125 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 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= 17646 LenC2= 3200 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.03D-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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -649.776981892957 -649.861687859371 -0.084705966413 -649.933330645568 -0.071642786198 -649.378964578322 0.554366067246 -650.026894168955 -0.647929590633 -650.066490619143 -0.039596450187 -650.074071437177 -0.007580818035 -650.074225774600 -0.000154337423 -650.074232574910 -0.000006800311 -650.074239749055 -0.000007174145 -650.074182373901 0.000057375154 -650.074182449131 -0.000000075230 -650.074182493503 -0.000000044372 -650.074182561873 -0.000000068369 -650.074182572902 -0.000000011029 -650.074182572977 -0.000000000075 -650.074182572990 -0.000000000013 -650.074182572990 0.000000000000 -650.074182573 18 6.480551151340e+02 -2.857807979535e+03 8.957510409118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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. 1.46226619e-01 -1.56278912e+00 1.37821690e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017757045 0.054941456 -0.014842661 0.007987854 0.006596498 0.030251752 -0.002253764 -0.033399443 0.003092932 -0.021897138 0.004561902 -0.029540906 0.019182573 0.032554586 0.000733824 0.006082579 -0.008959207 -0.005189186 -0.000186778 -0.006215031 0.007968432 -0.003262445 -0.000066403 -0.002822846 0.009161859 -0.050228268 0.010338857 0.011491799 -0.009669566 0.001711772 -0.014290100 0.008485197 -0.003527918 -0.001850449 0.004368986 0.003087682 0.003613341 -0.004971239 -0.000949173 0.000940433 0.005578994 0.017885959 -0.002955417 -0.010454632 -0.004351494 -0.009703449 0.003686802 -0.010246016 0.009606310 -0.008160694 -0.000958680 -0.004404119 0.008443858 -0.004654812 0.010493957 0.002906204 0.002012482 0.054941456 0.015201017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.096945499019 -650.096957613540 -0.000012114521 -650.096956498099 0.000001115440 -650.096958155613 -0.000001657514 -650.096958317871 -0.000000162257 -650.096958322590 -0.000000004719 -650.096958323392 -0.000000000802 -650.096958323476 -0.000000000084 -650.096958323469 0.000000000008 -650.096958323495 -0.000000000026 -650.096958323 10 6.472928251200e+02 -2.836667507507e+03 8.857742029759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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 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 -24.253479 -18.823019 -18.822176 -18.780569 -18.779461 -13.991386 -10.049479 -10.049178 -9.995416 -9.970338 -9.922951 -1.076600 -1.029971 -1.027391 -0.950773 -0.950468 -0.829376 -0.735632 -0.679213 -0.614760 -0.560061 -0.543894 -0.494741 -0.483095 -0.447192 -0.440481 -0.428980 -0.421289 -0.415613 -0.408805 -0.385813 -0.376854 -0.362761 -0.352515 -0.347666 -0.338479 -0.302268 -0.291327 -0.288463 -0.285036 -0.247977 -0.243955 -0.200548 -0.065035 -0.058917 0.012325 0.029188 0.039041 0.062534 0.086507 0.112447 0.122250 0.123270 0.149144 0.157765 0.165581 0.174300 0.185799 0.197859 0.204114 0.239687 0.250806 0.254608 0.283885 0.303495 0.315682 0.336916 0.358335 0.364473 0.369311 0.391447 0.401606 0.417556 0.438655 0.446212 0.465531 0.488858 0.507999 0.526131 0.571761 0.593896 0.602622 0.618200 0.620580 0.638772 0.660125 0.700071 0.736505 0.753187 0.768977 0.801573 0.810223 0.828238 0.844080 0.864739 0.914578 0.922541 0.947281 0.980964 1.001299 1.013735 1.032948 1.044968 1.089990 1.135847 1.152139 1.214558 1.240274 1.324967 1.410295 1.559973 1.624724 1.663355 1.679835 1.918452 22.327144 22.416303 22.535020 22.582251 22.629795 31.465205 41.435214 41.450573 41.510134 41.518861 52.977367 37.168671 29.116350 29.116000 29.117013 29.117053 22.049320 15.957374 15.956679 15.958389 15.959173 15.956042 3.595823 2.513984 2.567912 2.841182 2.868946 1.780646 1.712185 1.725840 1.775804 2.008087 1.795562 1.307803 1.360243 2.042977 1.653091 1.997738 2.225455 1.749994 2.154370 1.758205 1.950540 1.945617 1.952411 1.770511 2.178809 2.901908 2.573631 2.415877 2.496496 2.416200 2.447822 1.688679 2.337963 2.317450 2.196649 1.575509 1.730817 1.587021 1.201580 1.971805 2.414628 1.298303 1.811882 1.608384 1.896976 1.568419 1.918165 1.616633 1.869793 1.638233 2.245780 1.864652 1.504955 1.837226 1.925105 1.545756 1.958912 1.847775 1.830010 2.028160 2.182061 1.978364 1.790336 2.293345 2.798096 3.078448 2.634181 1.942490 2.826808 2.343442 2.496653 2.251215 2.451368 2.388164 2.366357 2.518386 2.417286 2.939084 2.900627 2.689185 2.736245 2.907468 2.773891 2.941433 2.923195 2.920723 3.123487 2.969023 3.154895 3.069143 2.910911 2.968953 3.135539 2.794509 3.256480 2.885028 3.091059 2.871541 3.344715 4.843038 4.886278 5.144315 5.181683 6.267695 57.410494 57.403364 57.399682 57.394832 57.376721 80.073046 105.855418 105.853265 105.843283 105.842465 135.439850 6.472928251200D+02 PT923.400S 2017-07-30T11:31:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O O N C C C C C H H H H H H H H -0.163442 -0.406624 -0.407492 -0.203555 -0.191367 -0.553661 -0.479460 -0.225756 0.020520 0.173143 0.111330 0.261971 0.248848 0.254645 0.236152 0.282837 0.261572 0.386209 0.394130 0.00000 -13.99139 -10.04948 -10.04918 -9.99542 -9.97034 -9.92295 -1.07660 -1.02997 -1.02739 -0.95077 -0.95047 -0.82938 -0.73563 -0.67921 -0.61476 -0.56006 -0.54389 -0.49474 -0.48310 -0.44719 -0.44048 -0.42898 -0.42129 -0.41561 -0.40880 -0.38581 -0.37685 -0.36276 -0.35251 -0.34767 -0.33848 -0.30227 -0.29133 -0.28846 -0.28504 -0.24798 -0.24396 -0.20055 -0.06503 -0.05892 0.01232 0.02919 0.03904 0.06253 0.08651 0.11245 0.12225 0.12327 0.14914 0.15776 0.16558 0.17430 0.18580 0.19786 0.20411 0.23969 0.25081 0.25461 0.28389 0.30350 0.31568 0.33692 0.35834 0.36447 0.36931 0.39145 0.40161 0.41756 0.43865 0.44621 0.46553 0.48886 0.50800 0.52613 0.57176 0.59390 0.60262 0.61820 0.62058 0.63877 0.66013 0.70007 0.73650 0.75319 0.76898 0.80157 0.81022 0.82824 0.84408 0.86474 0.91458 0.92254 0.94728 0.98096 1.00130 1.01374 1.03295 1.04497 1.08999 1.13585 1.15214 1.21456 1.24027 1.32497 1.41030 1.55997 1.62472 1.66335 1.67984 1.91845 22.32714 22.41630 22.53502 22.58225 22.62979 31.46521 41.43521 41.45057 41.51013 41.51886 52.97737 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|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 -24.25348 -18.82302 -18.82218 -18.78057 -18.77946 -13.99139 -10.04948 -10.04918 -9.99542 -9.97034 -9.92295 -1.07660 -1.02997 -1.02739 -0.95077 -0.95047 -0.82938 -0.73563 -0.67921 -0.61476 -0.56006 -0.54389 -0.49474 -0.48310 -0.44719 -0.44048 -0.42898 -0.42129 -0.41561 -0.40880 -0.38581 -0.37685 -0.36276 -0.35251 -0.34767 -0.33848 -0.30227 -0.29133 -0.28846 -0.28504 -0.24798 -0.24396 -0.20055 -0.06503 -0.05892 0.01232 0.02919 0.03904 0.06253 0.08651 0.11245 0.12225 0.12327 0.14914 0.15776 0.16558 0.17430 0.18580 0.19786 0.20411 0.23969 0.25081 0.25461 0.28389 0.30350 0.31568 0.33692 0.35834 0.36447 0.36931 0.39145 0.40161 0.41756 0.43865 0.44621 0.46553 0.48886 0.50800 0.52613 0.57176 0.59390 0.60262 0.61820 0.62058 0.63877 0.66013 0.70007 0.73650 0.75319 0.76898 0.80157 0.81022 0.82824 0.84408 0.86474 0.91458 0.92254 0.94728 0.98096 1.00130 1.01374 1.03295 1.04497 1.08999 1.13585 1.15214 1.21456 1.24027 1.32497 1.41030 1.55997 1.62472 1.66335 1.67984 1.91845 22.32714 22.41630 22.53502 22.58225 22.62979 31.46521 41.43521 41.45057 41.51013 41.51886 52.97737 0.57959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13740 0.00376 0.02311 -0.00052 0.00711 0.00785 0.03132 -0.01649 -0.00381 0.02236 0.01969 0.00157 -0.00117 -0.02360 0.00727 0.00094 0.00032 -0.00141 0.01318 0.00124 -0.00500 0.00050 0.00242 -0.00028 -0.00069 -0.00085 0.00022 0.00044 -0.00014 -0.00116 -0.00242 -0.00051 0.00064 0.00517 -0.03091 0.00141 0.02422 0.01634 0.00021 0.00641 -0.00405 -0.00167 -0.00187 -0.00018 0.00241 0.00210 -0.00675 0.00002 -0.00332 -0.00294 0.01979 0.00324 -0.00250 -0.00495 0.01167 -0.00008 0.00278 -0.00911 -0.01082 0.00401 -0.00163 -0.01016 0.00698 0.00295 -0.00157 0.00423 0.00616 -0.00344 0.00704 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13100 0.86135 1.02295 0.93083 1.36370 1.15777 1.38758 0.48279 0.38300 0.48762 1.13235 0.85939 0.95344 0.88585 1.23277 1.03698 1.18090 0.46030 0.25029 0.41826 1.13237 0.85938 0.95355 0.88789 1.05232 1.13554 1.25574 0.27565 0.37225 0.50594 1.13254 0.85915 0.97756 0.85265 1.05778 1.24963 1.06732 0.33106 0.43833 0.27033 1.13257 0.85911 0.98258 0.84749 1.22417 1.12114 1.02223 0.35594 0.28311 0.36626 1.15919 0.83133 0.81831 0.77605 1.19260 0.93604 0.98044 0.53255 0.18634 0.23864 1.17430 0.81418 0.73051 0.62904 0.84678 0.94110 0.88044 0.06680 0.21779 0.12161 1.17435 0.81413 0.73083 0.60209 0.88057 0.83524 0.88181 0.08684 0.09923 0.08602 1.17448 0.81395 0.75992 0.55868 0.85350 0.72700 0.94063 0.02686 0.01708 0.11681 1.17468 0.81395 0.81138 0.22868 0.78957 0.83656 0.79198 0.14754 0.11925 0.10396 1.17467 0.81391 0.81117 0.25144 0.91051 0.79718 0.72068 0.13008 0.08205 0.18004 0.50653 0.23356 0.50842 0.24673 0.51013 0.22155 0.49870 0.24048 0.48672 0.18708 0.49999 0.21322 0.47065 0.14059 0.47124 0.14037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O O N C C C C C H H H H H H H H -0.208572 -0.410525 -0.430635 -0.236349 -0.194615 -0.651479 -0.422547 -0.191111 0.011085 0.182448 0.128256 0.259913 0.244848 0.268317 0.260825 0.326198 0.286793 0.388757 0.388391 0.00000 -2.19349362e-01 -1.41083783e+00 1.05327335e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5575 -3.5860 2.6772 4.5097 -59.5104 -59.4731 -64.5007 -7.1097 -2.2410 1.9233 1.6510 1.6883 -3.3393 -7.1097 -2.2410 1.9233 42.4467 12.8534 -10.7328 -34.4409 -18.7599 18.8247 7.4237 0.2596 4.2349 -5.5917 -1502.4046 -389.8576 -241.6231 -147.5127 5.9855 -10.0614 10.3269 25.6132 -2.9387 -319.9809 -323.0950 -114.2651 20.4784 2.5131 11.3609 0 -650.0969583 3.336E-9 9.983E-5 1.2274918,1.2552077,-2.4826995,-5.2858851,-1.6661257,1.4299327 C01 [X(C5H8F1N1O4)] -0.2193494 -1.4108378 1.0532733 @ -0.000121427 0.000152204 -0.000055708 -0.000027325 0.000071299 0.000012944 0.000105968 -0.000198908 0.000051239 0.000024005 -0.000002805 0.000106949 -0.000068941 -0.000141116 0.000045601 -0.000048814 -0.000093078 -0.000068009 -0.000101455 -0.000097018 -0.000080734 0.000109030 0.000154620 0.000080842 0.000272993 -0.000201180 0.000145730 0.000031869 -0.000096648 -0.000149445 -0.000113919 0.000363279 -0.000137715 0.000019898 0.000012637 0.000004839 0.000007016 0.000018778 0.000039722 -0.000016622 -0.000024804 -0.000005471 -0.000038716 0.000055330 -0.000001846 0.000014403 0.000006929 -0.000005870 0.000004254 0.000024641 -0.000014438 -0.000013184 -0.000012930 0.000025957 -0.000039034 0.000008773 0.000005413 157.05620319999997 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102871 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.05620319999997 0 1 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000102871-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 000102871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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| 0.000366 0.000099 0.008207 0.002636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.313134e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.5035520957 126 296 126 43 43 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 0 157.05620319999997 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.202046 0.000000 3.642883 5.737629 0.000000 3.324001 2.323803 6.119876 0.000000 2.773293 5.388145 2.331340 6.013042 0.000000 3.564373 3.673271 4.469560 2.751797 5.402479 0.000000 2.436681 2.910622 2.981087 3.604291 3.537213 2.512994 0.000000 3.041064 2.418415 4.312898 2.476216 4.914838 1.462409 1.565020 0.000000 1.457874 3.660988 2.385543 3.829865 2.489933 2.929313 1.531239 2.552566 0.000000 2.876888 1.391840 5.341580 1.249734 5.327452 2.435007 2.562554 1.533209 3.148168 0.000000 2.413155 4.866837 1.406861 5.322077 1.243328 4.297697 2.554822 3.924013 1.523704 4.592198 0.000000 2.647868 2.532989 3.497583 3.924409 3.568262 3.453937 1.103981 2.202324 2.181774 2.753289 2.885034 0.000000 3.375628 3.868587 2.585319 4.516715 3.818356 2.805428 1.104783 2.178612 2.147113 3.493977 2.715368 1.796424 0.000000 4.026674 2.625384 4.914852 3.118569 5.682063 2.155061 2.154634 1.113061 3.477432 2.119835 4.690515 2.495895 2.432718 0.000000 2.078049 4.233793 2.631523 3.793488 3.212234 2.435658 2.151383 2.661000 1.108590 3.373427 2.175452 3.074348 2.535486 3.663427 0.000000 3.751672 3.811124 5.235810 2.247823 5.920032 1.024553 3.290237 2.100678 3.462338 2.432146 4.907631 4.143575 3.757879 2.819850 2.877283 0.000000 4.473957 4.450735 4.710204 3.643518 6.010073 1.019764 3.053809 2.120765 3.626335 3.296655 4.826383 4.013793 2.988001 2.392166 3.075003 1.723936 0.000000 3.584309 0.994650 6.523379 2.413758 5.908813 4.394102 3.812955 3.288912 4.341674 1.964533 5.528487 3.412464 4.818446 3.543288 4.889050 4.338464 5.227569 0.000000 4.374562 6.568648 0.995217 7.058678 2.417592 5.462978 3.882880 5.277597 3.262131 6.269183 1.974196 4.248618 3.454935 5.839021 3.551983 6.222088 5.675102 7.329879 0.000000 C5H8FNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.05620319999997 AuxInfo=1/0/N:7,9,8,11,10,1,6,3,5,2,4/CRV:4.3,5.3,9.1,11.1/rA:19FOOO1O1NCCCC3C3HHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s4s8;s3s5s9;s7;s7;s8;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.9362328 0.6370533 0.5619629 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= 17646 LenC2= 3200 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.03D-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= 124 124 124 124 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -649.804720076380 -649.885740886095 -0.081020809715 -649.942785505293 -0.057044619198 -649.374667824008 0.568117681285 -650.051411125152 -0.676743301144 -650.085708505926 -0.034297380774 -650.096633813768 -0.010925307842 -650.096920362819 -0.000286549050 -650.096962408363 -0.000042045545 -650.096970702128 -0.000008293764 -650.096958701519 0.000012000608 -650.096958577769 0.000000123750 -650.096958803176 -0.000000225407 -650.096958832124 -0.000000028948 -650.096958840819 -0.000000008695 -650.096958840994 -0.000000000176 -650.096958841026 -0.000000000032 -650.096958841038 -0.000000000013 -650.096958841 18 6.472928052253e+02 -2.836667506180e+03 8.857741900182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33056592. 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= 5.95D-15 1.67D-09 XBig12= 9.97D+01 4.75D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.95D-15 1.67D-09 XBig12= 4.51D+01 1.80D+00. 57 vectors produced by pass 2 Test12= 5.95D-15 1.67D-09 XBig12= 1.57D-01 6.02D-02. 57 vectors produced by pass 3 Test12= 5.95D-15 1.67D-09 XBig12= 9.20D-05 1.54D-03. 40 vectors produced by pass 4 Test12= 5.95D-15 1.67D-09 XBig12= 1.74D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 5.95D-15 1.67D-09 XBig12= 2.49D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 5.95D-15 1.67D-09 XBig12= 5.99D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.482 -0.111 76.433 -6.360 -0.616 60.985 121.694 6.086 144.445 -20.152 0.144 115.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.100S 2017-07-30T11:34:00.000+02:00 -24.25348 -18.82302 -18.82218 -18.78057 -18.77946 -13.99138 -10.04948 -10.04918 -9.99542 -9.97034 -9.92295 -1.07660 -1.02997 -1.02739 -0.95077 -0.95047 -0.82937 -0.73563 -0.67921 -0.61476 -0.56006 -0.54389 -0.49474 -0.48309 -0.44719 -0.44048 -0.42898 -0.42129 -0.41561 -0.40881 -0.38581 -0.37685 -0.36276 -0.35252 -0.34767 -0.33848 -0.30227 -0.29133 -0.28846 -0.28504 -0.24798 -0.24396 -0.20054 -0.06504 -0.05892 0.01232 0.02919 0.03904 0.06254 0.08651 0.11245 0.12225 0.12328 0.14914 0.15776 0.16558 0.17430 0.18580 0.19786 0.20411 0.23968 0.25081 0.25460 0.28389 0.30349 0.31567 0.33690 0.35833 0.36448 0.36931 0.39145 0.40159 0.41755 0.43866 0.44621 0.46553 0.48885 0.50800 0.52613 0.57176 0.59389 0.60262 0.61820 0.62058 0.63877 0.66012 0.70007 0.73651 0.75319 0.76898 0.80158 0.81022 0.82823 0.84408 0.86474 0.91458 0.92254 0.94728 0.98096 1.00130 1.01373 1.03294 1.04497 1.08998 1.13585 1.15213 1.21456 1.24027 1.32496 1.41029 1.55997 1.62473 1.66334 1.67982 1.91845 22.32714 22.41630 22.53502 22.58225 22.62979 31.46521 41.43521 41.45057 41.51013 41.51886 52.97736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O O N C C C C C H H H H H H H H -0.208560 -0.410514 -0.430634 -0.236328 -0.194605 -0.651512 -0.422525 -0.191070 0.011076 0.182388 0.128244 0.259915 0.244828 0.268338 0.260822 0.326197 0.286789 0.388756 0.388392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O O O N C C C C C -0.208560 -0.021757 -0.042242 -0.236328 -0.194605 -0.038525 0.082219 0.077268 0.271898 0.182388 0.128244 0.00000 2.15446557e-01 1.40671834e+00 1.05955752e+00 8.64821603e+01 -1.10952356e-01 7.64327681e+01 -6.35960339e+00 -6.16394963e-01 6.09853832e+01 -6.2374 -0.0007 0.0002 0.0005 6.3645 11.6275 39.9656 46.6677 78.0685 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 39.9492 46.6364 78.0481 82.7043 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