Gaussian 09 GINC-KIMIK2025 CBGUSER 000187921 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.09129999999999 0 1 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11514.inp" -scrdir="/scratch/" chk=000187921.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187921 1 2 3 4 5 6 7 8 9 10 32 16 16 16 14 12 12 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 2 2 3 4 6 6 6 5 6 7 10 7 5 7 8 9 1.7971 1.8017 1.3775 0.9958 1.2044 1.1625 1.4938 1.114 1.115 estimate D2E/DX2|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 5 7 1 1 1 1 7 7 8 2 2 3 1 2 5 6 6 6 6 6 6 7 7 7 6 10 4 7 8 9 8 9 9 3 6 6 99.958 112.8506 116.5578 106.6383 112.1015 108.9444 110.6334 112.1432 106.4493 120.4717 109.1734 130.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 10 10 1 1 8 8 9 9 1 1 1 1 2 2 6 6 6 6 6 6 5 6 6 6 7 7 7 7 7 7 7 7 4 7 8 9 3 6 2 3 2 3 2 3 -176.5602 94.3575 -26.8615 -144.411 1.5871 -178.8309 109.7019 -70.7709 -128.1485 51.3788 -9.4698 170.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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= 1302 LenP2D= 4684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 7.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00356 0.01996 0.03529 0.04415 0.05895 0.07076 0.07353 0.10674 0.13349 0.15990 0.19669 0.22317 0.24968 0.25702 0.26087 0.31876 0.32189 0.33055 0.38297 0.48478 0.49923 0.89825 1.03742 RFO step: Lambda=-1.24702977D-07. 1 2 0.00065816 0.00000025 0.00000064 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.85355 3.55679 2.64593 1.88165 2.35867 2.31076 2.86280 2.08555 2.07634 1.55736 1.91236 2.05970 1.93647 1.83869 1.88884 1.91285 1.93948 1.94511 2.14519 1.93055 2.20738 -3.10824 1.92309 -0.14558 -2.22795 0.02572 -3.10487 1.55555 -1.57456 -2.70435 0.44873 -0.54683 2.60625 -0.00007 0.00002 0.00006 0.00004 0.00003 -0.00021 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00010 -0.00007 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00027 0.00009 0.00000 -0.00001 0.00002 -0.00006 -0.00005 0.00002 -0.00005 -0.00025 -0.00006 0.00001 -0.00001 -0.00027 0.00002 0.00009 0.00006 0.00009 0.00002 0.00004 -0.00006 0.00053 0.00023 0.00028 0.00031 -0.00005 0.00030 0.00061 0.00098 0.00033 0.00069 0.00055 0.00091 -0.00028 0.00007 0.00009 0.00009 0.00002 -0.00009 0.00019 -0.00003 0.00001 -0.00012 0.00011 0.00019 0.00010 -0.00015 0.00001 -0.00022 0.00007 0.00019 -0.00015 0.00036 -0.00021 0.00053 -0.00016 0.00014 -0.00001 -0.00033 -0.00070 -0.00030 -0.00068 -0.00056 -0.00093 -0.00042 -0.00080 -0.00055 0.00016 0.00010 0.00008 0.00003 -0.00015 0.00014 -0.00001 -0.00004 -0.00037 0.00005 0.00020 0.00009 -0.00042 0.00003 -0.00013 0.00013 0.00028 -0.00013 0.00039 -0.00026 0.00106 0.00007 0.00042 0.00031 -0.00038 -0.00040 0.00032 0.00030 -0.00022 -0.00024 0.00013 0.00011 3.85300 3.55695 2.64602 1.88172 2.35870 2.31061 2.86294 2.08554 2.07631 1.55699 1.91241 2.05990 1.93656 1.83827 1.88887 1.91273 1.93961 1.94538 2.14506 1.93094 2.20712 -3.10718 1.92316 -0.14517 -2.22764 0.02534 -3.10526 1.55587 -1.57426 -2.70457 0.44849 -0.54670 2.60636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000051 0.001563 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 3 4 6 6 6 5 6 7 10 7 5 7 8 9 2.0392 1.8822 1.4002 0.9957 1.2482 1.2228 1.5149 1.1036 1.0988 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 5 7 1 1 1 1 7 7 8 2 2 3 1 2 5 6 6 6 6 6 6 7 7 7 6 10 4 7 8 9 8 9 9 3 6 6 89.2301 109.5701 118.0121 110.9516 105.3493 108.2224 109.5984 111.124 111.4465 122.9104 110.6124 126.4738 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 6 5 5 5 10 10 1 1 8 8 9 1 1 1 1 2 2 6 6 6 6 6 5 6 6 6 7 7 7 7 7 7 7 4 7 8 9 3 6 2 3 2 3 2 -178.0889 110.1849 -8.3414 -127.6519 1.4739 -177.8957 89.1264 -90.2154 -154.9479 25.7103 -31.331 -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 0 118.09129999999999 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; 0.000000 3.499825 0.000000 3.249569 2.242957 0.000000 2.539475 5.665124 4.468149 0.000000 1.797111 4.690139 3.561444 1.162451 0.000000 1.801653 2.341049 2.451861 3.849951 2.755967 0.000000 2.649225 1.377536 1.204391 4.482292 3.466783 1.493751 0.000000 2.448948 3.150463 2.800578 3.866870 2.710640 1.114028 2.155262 0.000000 2.406974 2.389286 3.321629 4.699218 3.661140 1.115001 2.174874 1.785428 0.000000 4.279300 0.995757 2.378185 6.280321 5.360097 3.241225 1.988585 3.980394 3.383037 0.000000 5.2656615 1.2024530 1.0588266 -10.05851 -9.96504 -7.73026 -5.75244 -5.74703 -5.74140 -1.17094 -1.05521 -0.96720 -0.79643 -0.69943 -0.59523 -0.55232 -0.48578 -0.48201 -0.45920 -0.43801 -0.42258 -0.41720 -0.38530 -0.35835 -0.34289 -0.29719 -0.26456 -0.24790 -0.20423 -0.13430 -0.06872 -0.03907 0.01222 0.03673 0.10305 0.11740 0.13750 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-1.56333 -0.38790 -0.42233 -1.17092 -0.05014 -0.08462 0.09751 0.02243 -0.11511 -0.11776 -0.03091 -0.03444 -0.09668 0.07290 0.00375 0.00000 0.00004 0.00029 -0.00003 -0.00004 0.00032 0.00007 -0.00002 -0.00007 0.00007 -0.00008 -0.00065 0.07300 0.10186 -0.03128 -0.08048 0.17443 -0.10270 -0.06892 -0.02453 0.01956 0.01040 0.05929 -0.02548 -0.05062 0.13802 0.05801 -0.00348 -0.02500 0.01207 0.00367 -0.00528 0.00772 0.00497 -0.12564 0.16275 0.01800 -0.01332 0.00402 -0.11400 -0.00477 0.00309 0.00015 0.03807 -0.03384 -0.01473 0.12638 0.02444 -0.01570 0.05759 -0.05760 -0.13298 0.00289 -0.04449 -0.07665 0.05081 0.27496 -0.14000 0.00361 -0.28395 -0.14604 0.04104 0.41390 -0.40889 -0.34853 0.10016 0.77770 0.75910 0.13679 0.22747 -0.49338 0.09199 -0.31696 0.00980 -0.00996 0.00709 0.00174 -0.01327 0.00254 0.00133 -0.02250 -0.00720 0.00910 0.00047 0.00005 -0.00002 0.00047 -0.00015 -0.00003 -0.00024 0.00140 0.00068 0.00007 0.00034 0.00036 -0.00165 0.01035 -0.00637 -0.02027 -0.03429 0.07779 -0.05712 -0.04212 -0.01160 0.01033 -0.01640 0.03111 -0.01192 -0.05506 0.09057 0.05716 -0.00342 -0.01862 0.03566 -0.00183 -0.03098 0.00856 0.02102 -0.78024 1.16979 -0.03842 -0.28280 -0.11207 -0.83449 -0.11520 0.45298 -0.04103 0.27764 -0.58931 -0.30267 0.18982 0.12759 -0.32109 0.08440 0.14920 0.02152 -0.01440 -0.08470 -0.15451 -0.12698 0.05815 -0.01508 0.11683 0.08477 0.55366 -0.20321 -1.12070 1.34091 0.14663 -0.99419 -0.65188 -0.23804 -0.03112 0.71377 0.28216 -0.01712 0.23318 -0.04959 -0.02021 -0.01747 -0.05377 -0.00625 -0.06497 0.00012 -0.01063 0.00236 0.00926 -0.01046 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 N 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 0.74113 1.22721 0.97871 1.00722 1.10941 0.83634 1.79474 1.80014 1.80033 0.21082 0.21046 0.21027 0.65952 0.72455 0.72747 0.41480 0.62523 0.59198 1.13233 0.85943 0.95393 0.86790 1.01664 1.22399 1.22067 0.22105 0.47277 0.44238 1.13247 0.85920 0.97825 0.82226 1.28318 1.05261 1.07120 0.43321 0.33096 0.21250 1.13258 0.85893 0.99294 0.88207 1.04074 1.09893 1.21644 0.20979 0.27255 0.37514 1.16053 0.82953 0.97053 0.92787 0.86234 0.94451 0.89912 0.08241 0.19556 0.26424 1.17417 0.81423 0.71895 0.81162 0.87811 0.89555 0.94668 0.14171 0.15439 0.23521 1.17459 0.81404 0.81329 0.16633 0.83179 0.78744 0.85147 0.07000 0.15287 0.08265 0.49267 0.20912 0.49488 0.19829 0.46981 0.14612 2.2170 1.5206 -1.5040 3.0805 -44.5152 -44.6749 -52.1549 -2.6433 1.3670 -0.0599 2.5998 2.4401 -5.0399 -2.6433 1.3670 -0.0599 59.0913 6.3157 7.6522 6.5283 -2.6234 6.0652 -0.8005 3.6104 4.1431 1.4708 -798.6653 -119.8872 -227.9393 -117.6914 18.4892 -64.9537 9.5983 -31.6880 8.9374 -174.3064 -198.9843 -54.7573 9.4272 -7.2322 -16.5743 0 0 0 0 0 0 0 0 0 0 118.09129999999999 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; 0.000000 3.453108 0.000000 3.562965 2.327534 0.000000 2.827694 5.923767 5.001307 0.000000 2.039208 4.858499 3.978414 1.222804 0.000000 1.882174 2.397697 2.470015 3.932864 2.756412 0.000000 2.806557 1.400164 1.248155 4.837599 3.727341 1.514930 0.000000 2.420798 3.304878 2.666364 3.587750 2.367549 1.103628 2.152816 0.000000 2.458296 2.500338 3.296231 4.700568 3.560827 1.098753 2.168416 1.819889 0.000000 4.252430 0.995724 2.414475 6.593826 5.567825 3.269406 1.971272 4.073765 3.470990 0.000000 4.7180264 1.0783202 0.9456849 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 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 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= 1288 LenP2D= 4584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 7.30D-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= 84 84 84 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -755.717296427301 -755.743248541883 -0.025952114583 -755.765750479993 -0.022501938110 -755.373393775091 0.392356704902 -755.885460645020 -0.512066869929 -755.904438189952 -0.018977544932 -755.912700919586 -0.008262729634 -755.914383471018 -0.001682551432 -755.914454599475 -0.000071128457 -755.914465979394 -0.000011379919 -755.914519243570 -0.000053264177 -755.914518617575 0.000000625995 -755.914519325713 -0.000000708138 -755.914519330935 -0.000000005222 -755.914519355012 -0.000000024077 -755.914519356520 -0.000000001508 -755.914519356546 -0.000000000026 -755.914519356558 -0.000000000012 -755.914519356562 -0.000000000005 -755.914519357 19 7.542638828854e+02 -2.497071552800e+03 6.322305103852e+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. 8.72244938e-01 5.98267112e-01 -5.91715665e-01 1 2 3 4 5 6 7 8 9 10 16 8 8 8 7 6 6 1 1 1 0.018233136 -0.024219150 -0.060964907 0.020748051 0.002246391 -0.021891612 -0.016901447 -0.024665812 0.064314392 -0.108530126 -0.085730122 0.002797633 0.069085027 0.095938804 0.043535792 0.002565821 0.030118305 -0.000150698 0.023319935 0.022717419 -0.038212551 -0.002609635 -0.008830707 0.000393062 -0.001882032 -0.007797083 0.007981537 -0.004028729 0.000221955 0.002197351 0.108530126 0.040520550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.943990742350 -755.945385738124 -0.001394995774 -755.945194098922 0.000191639203 -755.945398787620 -0.000204688699 -755.945395636614 0.000003151006 -755.945389990466 0.000005646148 -755.945405184067 -0.000015193601 -755.945427197768 -0.000022013701 -755.945427240378 -0.000000042610 -755.945427153076 0.000000087302 -755.945427250459 -0.000000097383 -755.945427262253 -0.000000011794 -755.945427265129 -0.000000002876 -755.945427265132 -0.000000000003 -755.945427265148 -0.000000000016 -755.945427265150 -0.000000000003 -755.945427265 16 7.534452489062e+02 -2.463140686598e+03 6.158756481720e+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. (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 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 -88.125591 -18.880751 -18.829281 -18.786699 -14.166254 -10.060194 -9.962154 -7.724842 -5.746569 -5.742981 -5.736980 -1.133236 -1.035703 -0.956457 -0.760439 -0.669020 -0.596940 -0.563022 -0.469961 -0.461172 -0.445563 -0.435574 -0.423970 -0.411132 -0.386303 -0.356464 -0.340484 -0.294401 -0.261063 -0.240845 -0.233330 -0.166858 -0.101229 -0.085725 0.006728 0.027287 0.108392 0.121723 0.136269 0.158589 0.190167 0.224084 0.257042 0.294083 0.303821 0.349237 0.358603 0.411035 0.427178 0.435904 0.468466 0.488363 0.515323 0.537274 0.568265 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80.086464 105.846840 105.854981 105.844867 495.065271 7.534452489062D+02 PT443.100S 2017-10-26T09:32:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C H H H 0.329663 -0.411098 -0.175849 -0.080097 -0.136642 -0.770623 0.255547 0.298206 0.306822 0.384072 0.00000 -10.06019 -9.96215 -7.72484 -5.74657 -5.74298 -5.73698 -1.13324 -1.03570 -0.95646 -0.76044 -0.66902 -0.59694 -0.56302 -0.46996 -0.46117 -0.44556 -0.43557 -0.42397 -0.41113 -0.38630 -0.35646 -0.34048 -0.29440 -0.26106 -0.24085 -0.23333 -0.16686 -0.10123 -0.08573 0.00673 0.02729 0.10839 0.12172 0.13627 0.15859 0.19017 0.22408 0.25704 0.29408 0.30382 0.34924 0.35860 0.41103 0.42718 0.43590 0.46847 0.48836 0.51532 0.53727 0.56827 0.58781 0.60618 0.62000 0.63715 0.68589 0.71175 0.74650 0.77117 0.79227 0.87082 0.90331 0.95272 1.03002 1.08849 1.14306 1.51503 1.55888 1.63129 5.08108 5.09638 5.13769 7.27594 22.33368 22.56022 31.15842 41.38483 41.42384 41.49320 191.49651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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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 0.74118 1.22715 0.97986 1.00717 1.10651 0.88607 1.79340 1.79842 1.79957 0.21201 0.21140 0.21138 0.62555 0.69139 0.70120 0.49448 0.62490 0.68495 1.13239 0.85937 0.95735 0.88298 1.02348 1.22708 1.18980 0.23689 0.47365 0.42036 1.13257 0.85913 0.98165 0.84753 1.27441 1.04131 1.05231 0.44090 0.36514 0.21644 1.13277 0.85878 1.00562 0.90497 1.02746 1.11658 1.14271 0.20888 0.31507 0.36810 1.16092 0.82931 1.00256 0.91157 0.85611 0.88658 0.80796 0.07392 0.22105 0.27430 1.17426 0.81421 0.71890 0.82499 0.87762 0.86318 0.93800 0.12925 0.16593 0.23306 1.17470 0.81406 0.81433 0.19863 0.82902 0.74848 0.84261 0.06702 0.17165 0.06517 0.49790 0.20071 0.50360 0.20236 0.47179 0.14203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C H H H 0.203405 -0.403338 -0.211379 -0.080929 -0.024297 -0.739402 0.274332 0.301386 0.294035 0.386186 0.00000 5.55540876e-01 4.19910896e-01 -4.92671884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4120 1.0673 -1.2522 2.1682 -43.1561 -45.0585 -53.2770 -2.1890 -0.3817 -0.5955 4.0078 2.1054 -6.1132 -2.1890 -0.3817 -0.5955 53.9510 5.4090 13.4741 4.3022 -3.4214 6.7140 -7.8640 2.1110 6.2298 0.4181 -881.4505 -117.9359 -265.7783 -109.7712 -5.6706 -60.5819 -11.4981 -45.2630 -12.1882 -184.0290 -226.1433 -58.4351 0.6444 -10.3531 -17.6795 0 -755.9454273 4.245E-9 6.093E-5 2.9796968,1.5653074,-4.5450042,-1.6274536,-0.2837884,-0.442767 C01 [X(C2H3N1O3S1)] 0.5555409 0.4199109 -0.4926719 @ -0.000070768 0.000000018 0.000035162 0.000036089 -0.000032618 -0.000023394 -0.000011168 -0.000002618 0.000027617 0.000180398 0.000121279 0.000039688 -0.000129216 -0.000109385 -0.000061010 -0.000045696 0.000089088 0.000028481 0.000017374 0.000038903 -0.000045079 -0.000006350 -0.000047669 0.000004514 -0.000002399 -0.000034733 -0.000016462 0.000031737 -0.000022266 0.000010484 118.09129999999999 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187921 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H3NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.09129999999999 0 1 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12206.inp" -scrdir="/scratch/" chk=000187921-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 000187921 1 2 3 4 5 6 7 8 9 10 32 16 16 16 14 12 12 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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| 0.000316 0.000084 0.027100 0.012397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 337.8743745316 84 192 84 31 31 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 0 118.09129999999999 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; 0.000000 3.453108 0.000000 3.562965 2.327533 0.000000 2.827694 5.923767 5.001307 0.000000 2.039209 4.858499 3.978415 1.222804 0.000000 1.882174 2.397696 2.470016 3.932864 2.756413 0.000000 2.806557 1.400163 1.248156 4.837599 3.727341 1.514930 0.000000 2.420798 3.304878 2.666365 3.587749 2.367549 1.103628 2.152816 0.000000 2.458296 2.500338 3.296231 4.700568 3.560827 1.098753 2.168415 1.819889 0.000000 4.252431 0.995725 2.414475 6.593827 5.567826 3.269406 1.971273 4.073766 3.470990 0.000000 C2H3NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 118.09129999999999 AuxInfo=1/0/N:6,7,5,2,3,4,1/CRV:2.3,3.2,5.1,6.1/rA:10SOO1O1N2CC3HHH/rB:;;;s1s4;s1;s2s3s6;s6;s6;s2;/rC:;;;;;;;;;; 4.7180267 1.0783202 0.9456849 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= 1288 LenP2D= 4584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 7.30D-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 84 84 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -755.743612604877 -755.698365185977 0.045247418900 -755.643643228087 0.054721957889 -754.006889184420 1.636754043668 -754.006935378163 -0.000046193743 -754.045794901457 -0.038859523294 -754.547204502647 -0.501409601189 -744.906755082981 9.640449419666 -754.002045171440 -9.095290088459 -755.867323137291 -1.865277965851 -754.588142924991 1.279180212300 -755.772682997584 -1.184540072592 -755.724288931164 0.048394066419 -755.937389897598 -0.213100966434 -755.936715577444 0.000674320154 -755.945351093590 -0.008635516146 -755.945423217611 -0.000072124021 -755.945432537185 -0.000009319574 -755.945433108765 -0.000000571580 -755.945433478582 -0.000000369817 -755.945433510489 -0.000000031906 -755.945433511389 -0.000000000901 -755.945433511414 -0.000000000025 -755.945433511415 -0.000000000001 -755.945433511 24 7.534453850777e+02 -2.463141208917e+03 6.158760157966e+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=7282549. 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= 4.98D-15 3.03D-09 XBig12= 5.22D+02 1.69D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.98D-15 3.03D-09 XBig12= 7.72D+02 8.20D+00. 30 vectors produced by pass 2 Test12= 4.98D-15 3.03D-09 XBig12= 4.09D+00 4.01D-01. 30 vectors produced by pass 3 Test12= 4.98D-15 3.03D-09 XBig12= 6.89D-03 1.53D-02. 27 vectors produced by pass 4 Test12= 4.98D-15 3.03D-09 XBig12= 2.77D-06 2.55D-04. 6 vectors produced by pass 5 Test12= 4.98D-15 3.03D-09 XBig12= 2.83D-10 3.29D-06. 3 vectors produced by pass 6 Test12= 4.98D-15 3.03D-09 XBig12= 7.35D-14 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 156 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.316 13.802 55.786 -1.466 3.161 37.091 265.006 116.899 188.371 7.612 21.650 65.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT129.300S 2017-10-26T09:33:46.000+02:00 -88.12557 -18.88075 -18.82928 -18.78670 -14.16625 -10.06019 -9.96215 -7.72482 -5.74655 -5.74296 -5.73696 -1.13323 -1.03570 -0.95646 -0.76043 -0.66902 -0.59694 -0.56302 -0.46996 -0.46117 -0.44556 -0.43557 -0.42397 -0.41113 -0.38630 -0.35646 -0.34048 -0.29440 -0.26106 -0.24084 -0.23332 -0.16685 -0.10122 -0.08572 0.00674 0.02728 0.10839 0.12172 0.13627 0.15859 0.19017 0.22409 0.25705 0.29409 0.30381 0.34923 0.35861 0.41103 0.42718 0.43592 0.46846 0.48838 0.51532 0.53728 0.56830 0.58781 0.60619 0.62001 0.63717 0.68590 0.71175 0.74652 0.77119 0.79226 0.87082 0.90333 0.95271 1.03001 1.08848 1.14307 1.51503 1.55886 1.63128 5.08108 5.09638 5.13762 7.27594 22.33368 22.56023 31.15842 41.38484 41.42384 41.49320 191.49653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C H H H 0.203478 -0.403345 -0.211381 -0.080939 -0.024326 -0.739460 0.274360 0.301383 0.294042 0.386189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O O N C C 0.203478 -0.017156 -0.211381 -0.080939 -0.024326 -0.144035 0.274360 0.00000 -5.73834078e-01 -5.07360542e-01 3.75608014e-01 9.33158311e+01 1.38018287e+01 5.57856918e+01 -1.46619938e+00 3.16112638e+00 3.70907673e+01 -15.5234 -4.5594 -0.0016 0.0019 0.0026 6.7950 25.2554 40.3965 170.4529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9862 40.2553 170.4461 177.7131 218.9278 321.9792 401.6061 508.9683 579.2888 610.1405 661.8038 750.9896 846.1345 885.7912 1062.1499 1182.1415 1246.7508 1313.2021 1420.3736 1548.3767 1667.6291 3035.8480 3135.7796 3518.3405 9.2235 9.4545 8.1995 7.8951 12.4590 14.3175 2.4409 4.3531 3.0824 5.3008 1.8103 6.6749 5.0045 1.8802 1.8575 1.1699 1.1897 2.1985 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