Gaussian 09 GINC-KIMIK2030 CBGUSER 000066087 EM64L-G09RevD.01 31-May-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 106.12519999999999 0 1 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20487.inp" -scrdir="/scratch/" chk=000066087.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 000066087 1 2 3 4 5 6 7 8 9 10 32 14 12 12 12 12 12 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 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 1 1 2 3 3 3 4 5 5 6 4 6 7 4 5 8 7 6 9 10 1.7125 1.7124 1.1661 1.3775 1.4249 1.0832 1.4247 1.3775 1.0822 1.0808 estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 3 3 3 6 1 1 5 1 3 3 3 4 4 4 5 5 5 6 6 6 6 5 8 8 3 7 7 6 9 9 5 10 10 91.7993 112.0541 123.94 124.006 112.0415 123.0891 124.8695 112.0605 124.5827 123.3567 112.0447 120.3367 127.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 2 2 7 7 4 4 8 8 -1 -2 179.9951 estimate D2E/DX2|estimate D2E/DX2 180.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 6 6 4 4 5 5 8 8 4 4 8 8 3 3 9 9 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 6 3 7 5 10 1 7 1 7 6 9 6 9 1 10 1 10 -0.0101 179.9415 0.0047 -179.9984 0.0128 -179.9378 179.985 0.0344 -0.0093 179.9848 -179.9815 0.0126 0.0017 -179.9949 -179.9925 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1333 LenP2D= 4993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.76D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01762 0.01825 0.01921 0.02078 0.02127 0.02165 0.02217 0.08503 0.13122 0.15788 0.16014 0.17795 0.22133 0.23719 0.24348 0.32937 0.35631 0.35759 0.36027 0.41392 0.42126 0.45852 0.50316 1.15409 RFO step: Lambda=-6.94367605D-06 EMin= 1.76228343D-02 1 2 3 0.00249182 0.00000457 0.00000000 0.00000301 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.43050 3.37860 2.26617 2.63926 2.71289 2.06359 2.67673 2.62288 2.06355 2.05728 1.56713 1.98064 2.13224 2.17030 1.93774 2.11122 2.23423 1.97913 2.15622 2.14784 1.96014 2.07471 2.24833 3.14215 3.14191 0.00006 -3.14155 -0.00006 -3.14157 -0.00005 3.14156 3.14153 -0.00005 0.00001 3.14157 -3.14157 -0.00001 0.00004 3.14154 -3.14152 -0.00002 0.00002 -0.00058 -0.00114 -0.00031 0.00040 0.00003 0.00027 0.00015 -0.00001 0.00002 0.00015 0.00001 0.00018 -0.00019 -0.00005 -0.00071 0.00075 -0.00016 0.00000 0.00015 0.00004 -0.00014 0.00010 0.00000 -0.00002 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 -0.00124 -0.00155 -0.00114 -0.00093 -0.00038 -0.00028 0.00022 -0.00048 -0.00035 -0.00037 0.00003 -0.00008 0.00049 -0.00041 0.00015 -0.00068 0.00053 -0.00031 0.00007 0.00024 0.00021 -0.00042 0.00021 -0.00208 0.00009 0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00007 -0.00005 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00164 -0.00040 -0.00020 -0.00025 0.00135 0.00031 0.00043 0.00051 0.00023 0.00036 0.00036 0.00039 0.00070 -0.00109 -0.00058 -0.00303 0.00360 -0.00026 -0.00037 0.00063 0.00009 -0.00088 0.00079 0.00195 -0.00127 -0.00023 -0.00002 0.00021 0.00003 0.00020 -0.00002 0.00020 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00014 0.00006 -0.00018 0.00002 0.00039 -0.00195 -0.00135 -0.00117 0.00096 0.00003 0.00065 0.00003 -0.00012 -0.00001 0.00039 0.00030 0.00119 -0.00149 -0.00042 -0.00371 0.00413 -0.00057 -0.00030 0.00087 0.00030 -0.00130 0.00100 -0.00012 -0.00118 -0.00021 -0.00008 0.00019 0.00004 0.00019 0.00005 0.00016 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00012 0.00005 -0.00015 0.00002 3.43089 3.37665 2.26483 2.63809 2.71386 2.06362 2.67738 2.62291 2.06343 2.05727 1.56752 1.98094 2.13343 2.16881 1.93731 2.10751 2.23836 1.97856 2.15592 2.14870 1.96044 2.07341 2.24933 3.14203 3.14073 -0.00015 3.14155 0.00013 -3.14153 0.00014 -3.14158 -3.14150 -0.00003 -0.00004 3.14155 -3.14158 0.00000 -0.00008 3.14159 3.14152 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001144 0.000280 0.009777 0.002492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.238839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 5 5 6 4 6 7 4 5 8 7 6 9 10 1.8153 1.7879 1.1992 1.3966 1.4356 1.092 1.4165 1.388 1.092 1.0887 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 4 4 4 5 1 1 3 3 3 6 1 1 5 1 3 3 3 4 4 4 5 5 5 6 6 6 6 5 8 8 3 7 7 6 9 9 5 10 10 89.7899 113.4823 122.1685 124.3492 111.0241 120.9639 128.012 113.3959 123.5421 123.062 112.3079 118.8723 128.8198 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A14 2 7 4 8 -1 180.032 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 4 4 5 5 8 8 4 4 8 8 3 3 9 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 3 7 5 10 1 7 1 7 6 9 6 9 1 10 1 0.0036 180.0026 -0.0034 -179.9985 -0.0029 -180.0019 -180.0039 -0.0028 0.0004 179.9986 -179.9987 -0.0005 0.0025 179.9969 180.0043 -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 0 106.12519999999999 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; 0.000000 3.806510 0.000000 2.569205 3.562370 0.000000 1.712484 2.590803 1.377547 0.000000 2.569101 4.836747 1.424884 2.324210 0.000000 1.712394 5.018782 2.324222 2.459479 1.377453 0.000000 2.761581 1.166102 2.484245 1.424702 3.692523 3.861655 0.000000 3.615365 3.674379 1.083242 2.176541 2.220404 3.349853 2.809885 0.000000 3.611778 5.775257 2.225280 3.351724 1.082185 2.169742 4.662250 2.644972 0.000000 2.443384 6.033727 3.369722 3.512684 2.209779 1.080837 4.889996 4.353942 2.632672 0.000000 5.4062233 1.8042004 1.3527515 -9.93912 -9.93414 -7.75490 -5.77652 -5.77082 -5.76655 -0.87105 -0.85284 -0.71436 -0.71300 -0.58715 -0.54299 -0.50303 -0.43333 -0.39552 -0.39109 -0.38576 -0.34130 -0.32822 -0.31243 -0.30872 -0.25882 -0.23846 -0.08985 -0.03360 -0.01442 0.00216 0.06283 0.07606 0.09936 0.10863 0.12879 0.15603 0.21970 0.22315 0.25318 0.25857 0.28212 0.28377 0.30517 0.33361 0.34125 0.36060 0.37872 0.37893 0.39886 0.40426 0.42329 0.45095 0.48122 0.50017 0.55199 0.57858 0.58557 0.60389 0.61160 0.67817 0.69483 0.82900 0.85611 0.86393 0.90412 0.95967 1.05814 1.11353 1.19951 1.32688 1.34756 5.05417 5.09391 5.20937 7.41460 22.28267 22.43149 22.55779 22.64269 22.70882 31.48785 191.68493 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 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 -88.14977 -14.02155 -9.97423 -9.95851 -9.95147 -9.93912 -9.93414 -7.75490 -5.77652 -5.77082 -5.76655 -0.87105 -0.85284 -0.71436 -0.71300 -0.58715 -0.54299 -0.50303 -0.43333 -0.39552 -0.39109 -0.38576 -0.34130 -0.32822 -0.31243 -0.30872 -0.25882 -0.23846 -0.08985 -0.03360 -0.01442 0.00216 0.06283 0.07606 0.09936 0.10863 0.12879 0.15603 0.21970 0.22315 0.25318 0.25857 0.28212 0.28377 0.30517 0.33361 0.34125 0.36060 0.37872 0.37893 0.39886 0.40426 0.42329 0.45095 0.48122 0.50017 0.55199 0.57858 0.58557 0.60389 0.61160 0.67817 0.69483 0.82900 0.85611 0.86393 0.90412 0.95967 1.05814 1.11353 1.19951 1.32688 1.34756 5.05417 5.09391 5.20937 7.41460 22.28267 22.43149 22.55779 22.64269 22.70882 31.48785 191.68493 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 0.00015 -0.00199 0.00000 0.01599 -0.01054 -0.00882 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-0.71015 3.55238 -0.94379 -0.06726 0.85111 -0.00624 -0.64475 0.23111 0.26852 0.71405 0.00065 -0.50763 -2.20549 0.01066 1.92526 1.60277 0.62401 -0.07407 -0.43426 0.90516 0.50424 0.41057 0.15778 3.23987 1.35729 -0.21752 -3.71525 0.00005 0.16363 0.03400 0.23065 -0.09637 -0.03651 0.00809 -0.04848 -0.07067 0.05660 0.04736 -0.00004 0.00002 -0.00006 -0.00021 -0.00025 0.00004 -0.00037 -0.00054 -0.00022 0.00008 0.00000 0.02491 -0.02054 -0.06886 -0.01487 0.10959 -0.12646 -0.03493 -0.18363 0.12559 -0.00005 0.11768 0.03984 0.00001 -0.04310 -0.00247 0.00001 -0.00002 0.00001 0.05128 -0.00005 -0.01916 0.00020 0.06700 0.07266 -0.01119 -0.06710 -0.08596 0.10045 0.06374 0.00002 -0.06382 0.00009 -0.04094 0.14086 -0.00010 0.16279 0.02679 -0.04973 -0.00382 -0.09447 0.00071 0.03310 -0.01538 -0.03476 -0.06409 0.00007 -0.10126 -0.04685 0.00028 0.02244 0.08566 -0.06338 -0.04476 0.13442 0.05439 0.13724 0.21469 -0.07927 -0.90897 1.05284 0.20436 -0.62927 0.00001 -0.01386 0.02761 0.05175 0.01940 0.01985 -0.01003 0.00468 -0.00516 -0.00209 0.00959 0.00019 -0.00056 -0.00041 0.00181 0.00049 -0.00096 0.00074 0.00217 0.00258 0.00050 0.00000 0.01454 0.01412 -0.00963 -0.02529 -0.01100 -0.03514 0.00765 -0.12040 0.07680 -0.00011 0.10350 0.02139 0.00003 -0.05188 -0.01272 0.00002 -0.00003 0.00000 0.15267 -0.00014 0.02405 0.00129 0.39870 0.55743 -0.43592 -0.64441 -0.39760 1.19771 0.36366 0.00000 -0.34842 0.00222 -1.09711 1.15038 -0.00074 1.69656 -0.67968 -0.06412 -0.00651 -1.77165 0.01216 1.63985 0.78983 -0.26051 -0.82645 0.00213 -2.41761 0.63473 -0.00404 -1.00089 1.01466 -1.59198 0.46179 -0.74947 0.07520 0.12195 -0.31671 -0.07816 2.71179 -3.53757 -1.07028 1.88803 -0.00004 -0.03909 -0.25723 -0.19875 -0.02777 -0.05019 0.06810 -0.06747 0.01042 0.04515 -0.04027 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74103 1.22736 0.97746 1.00704 1.10147 0.83215 1.79206 1.80019 1.80569 0.21083 0.20930 0.20911 0.63118 0.74037 0.80103 0.26560 0.47094 0.79275 1.16038 0.82964 0.94920 0.75810 1.08512 0.80070 0.84342 0.15430 0.19888 0.22181 1.17438 0.81412 0.75909 0.49447 0.90503 0.94070 0.77566 0.05139 0.11011 0.21074 1.17418 0.81418 0.74589 0.53867 0.89490 0.89295 0.89978 0.00222 -0.08740 0.30730 1.17438 0.81425 0.76041 0.44164 0.92609 0.91406 0.78899 0.06150 0.01990 0.23122 1.17434 0.81419 0.76412 0.60941 0.90755 0.91728 0.82474 0.14345 0.07765 0.29968 1.17452 0.81374 0.78397 0.24250 0.95542 0.80652 0.80575 0.11611 0.24527 0.18233 0.51271 0.20528 0.51374 0.22450 0.50860 0.20867 -4.6601 -0.5144 -0.0001 4.6884 -53.1618 -42.7645 -49.4578 -0.4214 0.0063 0.0004 -4.7005 5.6969 -0.9964 -0.4214 0.0063 0.0004 -43.9806 -34.1105 -0.0058 1.8167 -5.9021 -0.0024 10.8358 -8.1713 -0.0039 -0.0006 -869.9617 -286.9615 -56.0091 11.9607 0.0702 18.1812 -0.0083 -0.0015 -0.0079 -160.5610 -148.1678 -63.3322 -0.0016 0.0093 5.5046 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; 0.000000 3.875712 0.000000 2.658054 3.645986 0.000000 1.815342 2.615672 1.396638 0.000000 2.647045 4.921532 1.435602 2.368419 0.000000 1.787878 5.118351 2.360050 2.543261 1.387969 0.000000 2.819179 1.199206 2.528545 1.416466 3.740219 3.931162 0.000000 3.711023 3.764857 1.092006 2.183364 2.241098 3.392274 2.856766 0.000000 3.699873 5.865206 2.232889 3.396699 1.091982 2.184624 4.713694 2.655140 0.000000 2.502273 6.135990 3.415066 3.603789 2.237431 1.088664 4.964406 4.406324 2.666991 0.000000 5.0513456 1.7420046 1.2953060 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1332 LenP2D= 4959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.98D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -644.493127438981 -644.476160712449 0.016966726531 -644.636159450456 -0.159998738007 -644.632317928126 0.003841522329 -644.670586255100 -0.038268326974 -644.680134320878 -0.009548065777 -644.680383925531 -0.000249604654 -644.680386708557 -0.000002783026 -644.680388006937 -0.000001298380 -644.680416619691 -0.000028612754 -644.680416626771 -0.000000007080 -644.680416534923 0.000000091848 -644.680416679194 -0.000000144271 -644.680416685856 -0.000000006662 -644.680416686587 -0.000000000731 -644.680416686596 -0.000000000009 -644.680416686606 -0.000000000010 -644.680416686600 0.000000000006 -644.680416687 18 6.429155591961e+02 -2.129395532577e+03 5.365970666282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83342236e+00 -2.02375119e-01 -4.80185396e-05 1 2 3 4 5 6 7 8 9 10 16 7 6 6 6 6 6 1 1 1 0.006719752 0.059607527 -0.000001703 0.067562302 -0.000603299 -0.000031510 -0.010160772 -0.016420024 -0.000031747 0.040591300 -0.024997267 -0.000015015 -0.003092284 -0.009089309 0.000011760 -0.028506026 -0.006868055 -0.000005908 -0.068662978 0.004118272 0.000063629 0.003270073 -0.004255585 0.000005671 -0.003955180 -0.004620251 0.000004347 -0.003766189 0.003127992 0.000000477 0.068662978 0.023510204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.689942027996 -644.690000125469 -0.000058097473 -644.689992831542 0.000007293927 -644.690011969219 -0.000019137678 -644.690012855130 -0.000000885910 -644.690013219206 -0.000000364076 -644.690013248580 -0.000000029374 -644.690013251751 -0.000000003170 -644.690013252226 -0.000000000475 -644.690013252279 -0.000000000053 -644.690013252278 0.000000000001 -644.690013252 11 6.423666915576e+02 -2.114372553262e+03 5.294593260691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 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 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 -88.150268 -14.028167 -9.982936 -9.964124 -9.960971 -9.947620 -9.941331 -7.751466 -5.773486 -5.768490 -5.763070 -0.851882 -0.832673 -0.709204 -0.704771 -0.591296 -0.536427 -0.499614 -0.428253 -0.395097 -0.386630 -0.378678 -0.340041 -0.322083 -0.313050 -0.305719 -0.257398 -0.235832 -0.101529 -0.056440 -0.020817 -0.017616 0.053232 0.055530 0.095177 0.104068 0.123214 0.145983 0.212185 0.216791 0.253675 0.255646 0.270851 0.282741 0.301119 0.334474 0.336425 0.357640 0.376339 0.379124 0.394355 0.405891 0.423572 0.450984 0.473787 0.497306 0.551444 0.566755 0.583817 0.589605 0.597552 0.672532 0.688166 0.827760 0.842640 0.864099 0.877035 0.946638 1.048958 1.103545 1.182728 1.319755 1.339597 5.056057 5.082924 5.185002 7.382197 22.266832 22.424249 22.545526 22.633857 22.693380 31.472920 191.638664 121.095964 22.048197 15.955694 15.948783 15.955637 15.955847 15.956383 18.392497 17.454461 17.460780 17.470713 2.045894 1.898548 1.710338 2.036809 1.741235 1.476695 1.331067 1.539986 1.412938 1.406016 1.117897 1.905522 1.324838 1.997209 1.569777 1.621480 1.352139 1.692215 2.069237 1.537282 1.879835 2.259682 1.851148 1.398536 1.090894 1.374505 1.454022 1.257140 1.383162 1.292931 1.459987 1.613238 1.297423 1.377180 1.426697 1.325891 1.359695 1.540301 1.852683 2.360548 1.498950 2.275648 1.490764 2.813159 2.252867 2.606580 2.248908 2.494374 2.199682 2.011329 1.998792 2.491305 3.026934 2.822592 3.155005 3.724724 3.215500 3.366278 2.675398 2.607238 3.930726 2.819063 13.836922 13.891252 13.873588 29.775315 57.408955 57.405678 57.405855 57.396453 57.386955 80.059242 495.250481 6.423666915576D+02 PT187.700S 2017-05-31T01:42:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C H H H 0.384436 -0.001562 -0.235701 -0.182669 -0.132440 -0.532429 -0.126126 0.282004 0.261761 0.282725 0.00000 -9.94762 -9.94133 -7.75147 -5.77349 -5.76849 -5.76307 -0.85188 -0.83267 -0.70920 -0.70477 -0.59130 -0.53643 -0.49961 -0.42825 -0.39510 -0.38663 -0.37868 -0.34004 -0.32208 -0.31305 -0.30572 -0.25740 -0.23583 -0.10153 -0.05644 -0.02082 -0.01762 0.05323 0.05553 0.09518 0.10407 0.12321 0.14598 0.21219 0.21679 0.25367 0.25565 0.27085 0.28274 0.30112 0.33447 0.33642 0.35764 0.37634 0.37912 0.39436 0.40589 0.42357 0.45098 0.47379 0.49731 0.55144 0.56675 0.58382 0.58960 0.59755 0.67253 0.68817 0.82776 0.84264 0.86410 0.87704 0.94664 1.04896 1.10355 1.18273 1.31976 1.33960 5.05606 5.08292 5.18500 7.38220 22.26683 22.42425 22.54553 22.63386 22.69338 31.47292 191.63866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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-0.05821 0.06186 0.00043 0.01801 0.00000 -0.02901 -0.08334 -0.04501 0.00004 -0.02369 -0.05425 -0.06034 0.16924 -0.09105 0.03897 0.36912 0.17522 -0.43729 -1.07466 0.16926 -0.97176 0.00000 -0.00648 0.02122 0.01325 0.03013 -0.00739 0.00488 0.00558 -0.01018 -0.00082 0.00234 -0.00021 -0.00015 0.00176 0.00167 0.00012 0.00085 0.00127 -0.00262 0.00043 -0.00155 0.00000 0.00190 -0.00767 -0.03659 -0.00069 0.00426 -0.03936 -0.06613 0.02232 -0.05301 -0.15371 0.00001 -0.08726 0.00001 -0.02161 -0.00542 -0.00001 0.00001 0.00002 -0.01563 0.00001 0.00193 0.17696 0.00110 0.64630 -0.46092 -0.08753 0.08181 0.88569 0.22120 0.00315 1.49566 -0.08723 -0.00008 1.87895 0.00003 0.63215 -1.24078 0.00021 -0.88909 2.04111 0.00047 -0.61065 0.41879 -0.49077 -1.25189 -0.00044 -2.53212 -0.79952 -2.14960 0.00013 0.91667 0.38101 -0.13626 0.43132 -0.09618 0.73640 -1.76152 -0.79397 0.88166 3.69057 -0.67085 2.77745 0.00001 0.15627 -0.08111 0.20333 -0.12255 0.03284 -0.01063 -0.02471 0.02299 0.02439 0.04426 0.00000 0.00003 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0.41175 -0.28097 0.65238 -0.00027 -0.13312 0.71992 0.00005 -0.67809 0.00050 -0.51221 3.34503 -0.00003 -0.87888 0.75261 0.00026 -0.62684 -0.44035 0.27364 -0.63808 0.00034 1.87444 -2.01811 1.02373 0.00057 1.66454 0.07019 0.05179 0.88657 -0.75841 -0.15821 0.46507 -0.01135 3.21266 1.40806 -0.51426 -3.61305 0.00001 0.14230 0.06595 0.21038 -0.09355 -0.04388 0.01323 -0.03958 -0.08294 0.05368 0.04338 -0.00004 0.00002 -0.00008 -0.00021 -0.00026 0.00004 -0.00038 -0.00051 -0.00021 0.00007 0.00000 0.01507 0.03108 -0.06891 0.00846 0.10235 -0.14541 -0.05749 -0.14907 0.17937 0.03786 -0.00001 0.05618 0.00000 -0.00522 -0.04010 0.00000 0.00000 0.00000 -0.04500 0.00003 -0.03496 -0.05323 -0.00024 0.09016 -0.00892 -0.07310 -0.07269 -0.11787 0.03856 -0.00012 -0.06043 -0.03497 -0.00004 0.14793 0.00004 0.16187 0.01681 0.00000 -0.04757 -0.07657 0.00002 0.02815 0.02322 -0.04754 0.08710 0.00001 0.10148 0.01480 0.05388 -0.00005 0.05174 0.10459 -0.03984 -0.06794 -0.16103 -0.08160 0.22722 -0.08008 -0.89932 1.04518 0.16479 -0.63525 0.00000 -0.01153 0.02838 0.04798 0.02018 0.01873 -0.00933 0.00600 -0.00576 -0.00196 0.00891 0.00018 -0.00051 -0.00036 0.00172 0.00050 -0.00098 0.00096 0.00219 0.00254 0.00041 0.00000 0.01581 -0.00359 -0.01871 -0.02175 -0.00842 -0.05249 -0.00183 -0.10319 0.13101 0.05107 0.00001 0.03662 0.00001 -0.01517 -0.04956 0.00000 0.00001 0.00000 -0.13485 0.00005 -0.02924 -0.25634 -0.00114 0.67630 -0.43719 -0.67852 -0.27329 -1.29970 0.04815 -0.00057 -0.28646 -1.02388 -0.00050 1.24711 0.00023 1.50309 -0.72561 0.00001 0.04892 -1.37107 -0.00022 1.72110 -0.32432 -0.33360 1.19964 0.00021 1.04022 2.24057 0.54971 -0.00166 0.13829 1.84134 0.52579 0.63058 0.22901 -0.10550 -0.17320 -0.13755 2.61467 -3.44719 -0.92429 1.96612 -0.00003 -0.03254 -0.26720 -0.19387 -0.03347 -0.04685 0.06236 -0.07436 0.01404 0.04064 -0.03938 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74109 1.22728 0.97854 1.00673 1.10351 0.86147 1.79070 1.79769 1.80627 0.21136 0.21016 0.20946 0.60838 0.70122 0.80125 0.31184 0.50328 0.82955 1.16047 0.82960 0.95510 0.77804 1.06122 0.79184 0.84010 0.16129 0.20990 0.23395 1.17443 0.81414 0.76047 0.50615 0.89885 0.93314 0.76705 0.04630 0.09830 0.21564 1.17431 0.81419 0.74126 0.56260 0.88278 0.85535 0.88224 -0.00857 -0.06366 0.30234 1.17441 0.81427 0.76122 0.44832 0.91866 0.90888 0.78577 0.05728 0.00736 0.23472 1.17446 0.81419 0.76147 0.63686 0.88365 0.90052 0.80496 0.14765 0.07342 0.29888 1.17456 0.81379 0.78591 0.27168 0.94817 0.79719 0.79686 0.09575 0.24544 0.19095 0.50861 0.21590 0.50921 0.23500 0.50542 0.22003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C H H H 0.300232 -0.021524 -0.214463 -0.142826 -0.110889 -0.496063 -0.120289 0.275487 0.255785 0.274550 0.00000 -1.87519794e+00 -2.84684151e-01 -1.84366334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7663 -0.7236 -0.0005 4.8209 -53.0029 -42.6857 -50.0292 -0.4633 0.0010 -0.0003 -4.4303 5.8869 -1.4566 -0.4633 0.0010 -0.0003 -48.0613 -36.5499 0.0138 0.8950 -6.9655 -0.0027 10.4829 -9.2462 0.0029 0.0007 -898.7961 -303.6716 -57.2345 9.9255 -0.0318 18.5715 0.0100 -0.0438 0.0112 -167.2938 -153.6743 -67.1824 0.0012 -0.0095 5.7747 0 -644.6900133 5.983E-9 4.589E-4 -3.2938361,4.3768013,-1.0829652,-0.3444397,0.0007414,-0.0002295 C01[X(C5H3N1S1)] -1.8751979 -0.2846842 -0.0001844 @ -0.000371131 -0.000206539 0.000006397 -0.001142816 -0.000030195 0.000010603 0.000565003 0.000509730 0.000001762 -0.000364682 -0.001030863 0.000004787 -0.000543583 -0.000153553 -0.000001507 0.000525822 0.000358150 -0.000005559 0.001399813 0.000563516 -0.000020704 -0.000163806 -0.000089127 0.000002017 0.000054687 -0.000038623 0.000001477 0.000040693 0.000117503 0.000000729 106.12519999999999 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000066087 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C5H3NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.12519999999999 0 1 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32262.inp" -scrdir="/scratch/" chk=000066087-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 000066087 1 2 3 4 5 6 7 8 9 10 32 14 12 12 12 12 12 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 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| 0.001402 0.000464 0.016966 0.004790 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.500863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.8565390026 84 192 84 28 28 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; 0.000000 3.875712 0.000000 2.658053 3.645987 0.000000 1.815342 2.615672 1.396638 0.000000 2.647045 4.921533 1.435602 2.368419 0.000000 1.787877 5.118350 2.360049 2.543260 1.387969 0.000000 2.819179 1.199206 2.528545 1.416466 3.740220 3.931161 0.000000 3.711023 3.764857 1.092007 2.183364 2.241098 3.392274 2.856767 0.000000 3.699873 5.865207 2.232888 3.396699 1.091982 2.184624 4.713695 2.655140 0.000000 2.502273 6.135991 3.415066 3.603789 2.237431 1.088665 4.964406 4.406324 2.666990 0.000000 C5H3NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:5,3,6,7,4,2,1/CRV:1.3,2.3,3.3,4.2,5.3,6.1/rA:10SN1C3C3C3C3C2HHH/rB:;;s1s3;s3;s1s5;s2s4;s3;s5;s6;/rC:;;;;;;;;;; 5.0513471 1.7420045 1.2953061 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= 1378 NPrTT= 6941 LenC2= 1332 LenP2D= 4959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.98D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -644.509495263219 -644.472206681420 0.037288581799 -644.639462956441 -0.167256275021 -644.627839425743 0.011623530698 -644.676391210349 -0.048551784606 -644.689634949923 -0.013243739574 -644.689918707057 -0.000283757134 -644.689920611985 -0.000001904928 -644.689927249812 -0.000006637827 -644.690000322114 -0.000073072303 -644.690000238222 0.000000083893 -644.690000252702 -0.000000014480 -644.690000380512 -0.000000127810 -644.690000400971 -0.000000020460 -644.690000402262 -0.000000001291 -644.690000402386 -0.000000000124 -644.690000402391 -0.000000000006 -644.690000402391 0.000000000001 -644.690000402 18 6.423667261378e+02 -2.114372624286e+03 5.294593587434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 939524096 MDV= 933108980 LenX= 933108980 LenY= 933101483 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7286694. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.75D-15 3.03D-09 XBig12= 3.60D+02 1.58D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.75D-15 3.03D-09 XBig12= 1.97D+02 4.01D+00. 30 vectors produced by pass 2 Test12= 4.75D-15 3.03D-09 XBig12= 1.14D+00 2.72D-01. 30 vectors produced by pass 3 Test12= 4.75D-15 3.03D-09 XBig12= 2.33D-03 1.79D-02. 27 vectors produced by pass 4 Test12= 4.75D-15 3.03D-09 XBig12= 1.29D-06 2.73D-04. 8 vectors produced by pass 5 Test12= 4.75D-15 3.03D-09 XBig12= 1.15D-10 1.82D-06. 2 vectors produced by pass 6 Test12= 4.75D-15 3.03D-09 XBig12= 9.90D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 157 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.107 -2.471 70.869 -0.007 -0.002 27.653 274.880 -9.768 159.954 -0.015 -0.006 38.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.199S 2017-05-31T01:43:11.000+02:00 -88.15026 -14.02817 -9.98294 -9.96413 -9.96096 -9.94762 -9.94133 -7.75146 -5.77348 -5.76849 -5.76307 -0.85188 -0.83267 -0.70920 -0.70477 -0.59130 -0.53643 -0.49961 -0.42825 -0.39510 -0.38663 -0.37868 -0.34004 -0.32208 -0.31305 -0.30572 -0.25740 -0.23583 -0.10153 -0.05645 -0.02082 -0.01761 0.05323 0.05553 0.09518 0.10407 0.12321 0.14599 0.21218 0.21679 0.25368 0.25565 0.27085 0.28274 0.30112 0.33448 0.33643 0.35764 0.37634 0.37912 0.39436 0.40590 0.42356 0.45099 0.47377 0.49730 0.55144 0.56674 0.58381 0.58959 0.59754 0.67251 0.68813 0.82775 0.84263 0.86409 0.87704 0.94664 1.04897 1.10355 1.18273 1.31975 1.33960 5.05605 5.08292 5.18499 7.38219 22.26683 22.42425 22.54553 22.63386 22.69338 31.47292 191.63867 1-A. 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