Gaussian 09 GINC-KIMIK2027 CBGUSER 000137678 EM64L-G09RevD.01 11-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 64.0455 0 1 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11214.inp" -scrdir="/scratch/" chk=000137678.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 000137678 1 2 3 4 5 6 7 8 9 10 11 14 14 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 3 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 1.1406 1.3198 1.4923 1.4922 1.0934 1.0934 1.0934 1.0933 1.0935 1.0934 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 1 1 4 3 3 3 6 6 7 3 3 3 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 119.2919 119.292 121.416 109.2354 109.2389 111.2148 108.9275 109.0965 109.0932 109.2424 109.2375 111.2119 108.9263 109.0923 109.0959 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 A16 A17 2 2 1 1 3 3 11 11 -1 -2 179.9906 estimate D2E/DX2|estimate D2E/DX2 180.0011 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1 1 1 5 5 5 1 1 1 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 6 7 8 9 10 11 9 10 11 -120.3136 120.6315 0.1599 59.5576 -59.4974 -179.969 -120.6252 120.318 -0.1543 59.5036 -59.5532 179.9746 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 49 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 894 LenP2D= 3589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.99D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00868 0.00868 0.00874 0.02753 0.03113 0.07185 0.07187 0.07296 0.07326 0.15808 0.16000 0.16000 0.16000 0.16013 0.16216 0.23996 0.25015 0.33204 0.33897 0.34400 0.34417 0.34423 0.34426 0.34428 0.36750 0.60133 0.92114 RFO step: Lambda=-9.79815999D-07. 1 2 3 0.00305131 0.00001839 0.00000000 0.00001640 0.00000025 0.00000025 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 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.26068 2.48733 2.86648 2.86648 2.09459 2.09457 2.08493 2.09457 2.09459 2.08494 2.08392 2.08384 2.11543 1.93602 1.93591 1.95057 1.87150 1.88342 1.88342 1.93588 1.93599 1.95059 1.87151 1.88343 1.88343 3.14358 3.14439 -2.10165 2.10364 0.00103 1.04062 -1.03727 -3.13988 -2.10358 2.10173 -0.00096 1.03732 -1.04055 3.13994 0.00009 -0.00004 0.00006 0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00006 0.00013 -0.00019 -0.00004 -0.00009 0.00002 0.00006 0.00003 0.00004 -0.00008 -0.00003 0.00001 0.00005 0.00004 0.00002 -0.00019 -0.00027 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 -0.00034 -0.00010 -0.00009 -0.00043 -0.00043 -0.00042 -0.00043 -0.00043 -0.00043 0.00040 0.00066 -0.00106 -0.00050 -0.00081 0.00014 0.00035 0.00042 0.00045 -0.00074 -0.00042 0.00006 0.00032 0.00043 0.00040 -0.00639 -0.00897 0.00070 0.00111 0.00099 -0.00169 -0.00128 -0.00140 -0.00109 -0.00074 -0.00100 0.00130 0.00165 0.00139 0.00095 -0.00035 -0.00011 -0.00009 -0.00043 -0.00044 -0.00042 -0.00043 -0.00043 -0.00043 0.00040 0.00066 -0.00106 -0.00050 -0.00082 0.00014 0.00035 0.00043 0.00046 -0.00074 -0.00042 0.00006 0.00032 0.00043 0.00041 -0.00638 -0.00896 0.00070 0.00111 0.00099 -0.00169 -0.00128 -0.00139 -0.00109 -0.00073 -0.00100 0.00130 0.00165 0.00138 2.26164 2.48698 2.86638 2.86639 2.09416 2.09413 2.08451 2.09413 2.09416 2.08451 2.08432 2.08449 2.11437 1.93552 1.93509 1.95071 1.87185 1.88385 1.88388 1.93515 1.93557 1.95066 1.87183 1.88386 1.88383 3.13719 3.13543 -2.10096 2.10474 0.00202 1.03893 -1.03855 -3.14127 -2.10467 2.10099 -0.00196 1.03862 -1.03890 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000081 0.009681 0.003052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.331323e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 3 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 1.1963 1.3162 1.5169 1.5169 1.1084 1.1084 1.1033 1.1084 1.1084 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 4 3 3 3 6 6 7 3 3 3 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 119.3997 119.3951 121.2052 110.9256 110.9193 111.7593 107.2289 107.9121 107.9122 110.918 110.9239 111.7608 107.2295 107.9126 107.9125 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A16 2 1 3 11 -1 180.1136 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 1 5 5 5 1 1 1 4 4 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 7 8 6 7 8 9 10 11 9 10 -120.416 120.5294 0.0588 59.6234 -59.4312 -179.9018 -120.5265 120.42 -0.0552 59.4341 -59.6193 -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 64.0455 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.140600 0.000000 1.319800 2.460400 0.000000 2.428144 3.445805 1.492258 0.000000 2.428136 3.445657 1.492248 2.602900 0.000000 3.135492 4.153045 2.120729 1.093415 2.876434 0.000000 3.137320 4.155600 2.120750 1.093385 2.876061 1.779503 0.000000 2.537059 3.290655 2.145484 1.093363 3.516093 1.781359 1.781298 0.000000 3.137279 4.155422 2.120750 2.876136 1.093337 3.249636 2.718700 3.851928 0.000000 3.135580 4.153019 2.120793 2.876461 1.093478 2.719400 3.249553 3.852380 1.779503 0.000000 2.537014 3.290351 2.145477 3.516113 1.093413 3.852347 3.851920 4.290400 1.781290 1.781444 0.000000 8.3438799 4.2143521 2.9027332 -1.03006 -0.79068 -0.65299 -0.64669 -0.44619 -0.44535 -0.43299 -0.37917 -0.37518 -0.35673 -0.35408 -0.34885 -0.32763 -0.15843 -0.07334 0.00868 0.08933 0.11362 0.11561 0.12292 0.16541 0.18302 0.19273 0.19465 0.20427 0.22703 0.23360 0.27547 0.28038 0.30953 0.35448 0.35684 0.39020 0.39031 0.46882 0.48647 0.54632 0.57750 0.61792 0.69301 0.72518 0.83451 0.89552 0.93125 1.02118 1.04756 1.09271 1.10073 1.11319 1.23338 1.26965 1.36391 22.41092 22.62147 22.63417 31.26533 31.57881 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 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 -14.11384 -14.05632 -9.93421 -9.90144 -9.90142 -1.03006 -0.79068 -0.65299 -0.64669 -0.44619 -0.44535 -0.43299 -0.37917 -0.37518 -0.35673 -0.35408 -0.34885 -0.32763 -0.15843 -0.07334 0.00868 0.08933 0.11362 0.11561 0.12292 0.16541 0.18302 0.19273 0.19465 0.20427 0.22703 0.23360 0.27547 0.28038 0.30953 0.35448 0.35684 0.39020 0.39031 0.46882 0.48647 0.54632 0.57750 0.61792 0.69301 0.72518 0.83451 0.89552 0.93125 1.02118 1.04756 1.09271 1.10073 1.11319 1.23338 1.26965 1.36391 22.41092 22.62147 22.63417 31.26533 31.57881 0.59285 -0.00420 -0.00005 0.00000 0.00001 -0.11309 0.04105 -0.04735 0.00000 0.00008 0.02634 0.00004 0.00001 0.04499 0.00001 0.00000 0.00638 0.00000 0.00002 -0.00001 -0.00004 0.00211 0.03703 -0.00003 -0.02599 0.00000 -0.00001 0.00002 -0.00270 0.00001 0.04124 -0.00012 -0.07416 0.00001 0.00000 -0.00010 -0.00358 -0.00004 -0.02711 0.00000 0.00007 0.00001 0.02436 -0.00008 0.01742 0.00000 0.02113 0.01316 0.00000 -0.02247 0.00007 -0.00002 -0.00001 0.03414 0.13576 0.00001 -0.05158 -0.01621 0.00000 -0.00609 -1.34634 1.13559 0.44319 -0.00297 0.00004 0.00001 0.00004 -0.14509 0.05304 -0.06174 0.00000 0.00010 0.03464 0.00006 0.00001 0.05992 0.00001 0.00000 0.00863 0.00000 0.00003 -0.00001 -0.00006 0.00295 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6PY 6PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15946 0.83060 0.89433 0.49248 1.05192 0.95338 1.03762 -0.00705 0.32033 0.33055 1.16034 0.82969 0.94122 0.80277 0.97059 0.66522 1.07763 0.16618 0.14433 0.29378 1.17405 0.81471 0.73160 0.26373 0.75204 0.90216 0.98793 -0.00161 -0.07164 0.26219 1.17419 0.81437 0.72995 0.69030 0.92586 0.87937 0.93794 0.21911 0.13381 0.21412 1.17419 0.81437 0.72994 0.69031 0.92587 0.87934 0.93794 0.21912 0.13379 0.21412 0.51326 0.25967 0.51326 0.25962 0.51229 0.25763 0.51328 0.25957 0.51324 0.25971 0.51227 0.25767 -2.6202 0.0001 -0.0016 2.6202 -35.4642 -27.9860 -30.9226 -0.0002 0.0012 0.0001 -4.0066 3.4716 0.5350 -0.0002 0.0012 0.0001 -3.4250 -0.0019 -0.0077 6.9286 0.0000 0.0152 2.6184 -0.0002 0.0086 -0.0002 -385.0947 -200.0555 -43.4123 -0.0043 -0.0392 -0.0013 0.0007 0.0093 0.0010 -90.8309 -60.9344 -41.7112 0.0004 -0.0059 -0.0011 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.196301 0.000000 1.316237 2.512535 0.000000 2.448188 3.514157 1.516878 0.000000 2.448128 3.515865 1.516875 2.643115 0.000000 3.183845 4.249083 2.174965 1.108410 2.946077 0.000000 3.184403 4.248734 2.174876 1.108397 2.944654 1.784625 0.000000 2.574912 3.365444 2.181512 1.103299 3.570137 1.788315 1.788305 0.000000 3.184323 4.250203 2.174858 2.944654 1.108397 3.335049 2.815786 3.934429 0.000000 3.183799 4.250605 2.174940 2.946021 1.108408 2.818884 3.334964 3.936145 1.784631 0.000000 2.574849 3.368418 2.181531 3.570153 1.103300 3.936189 3.934463 4.361773 1.788311 1.788319 0.000000 8.0586475 4.0695978 2.8002415 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 894 LenP2D= 3570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 4.34D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -226.906588906662 -226.944006532043 -0.037417625381 -226.916248751417 0.027757780626 -226.844087861459 0.072160889958 -227.041511440746 -0.197423579287 -227.046054911674 -0.004543470928 -227.046626210731 -0.000571299057 -227.046649126153 -0.000022915423 -227.046652625644 -0.000003499491 -227.046681727569 -0.000029101925 -227.046681691546 0.000000036023 -227.046681743024 -0.000000051478 -227.046681762664 -0.000000019640 -227.046681765067 -0.000000002403 -227.046681765221 -0.000000000154 -227.046681765228 -0.000000000007 -227.046681765 16 2.262988379166e+02 -8.519946077663e+02 2.367581719723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03085554e+00 2.02897259e-05 -6.46185466e-04 1 2 3 4 5 6 7 8 9 10 11 7 7 6 6 6 1 1 1 1 1 1 -0.113766011 0.000007609 0.000034208 0.115727666 0.000001730 -0.000032517 0.019027404 -0.000017744 0.000033267 0.002801127 0.000113585 0.000002816 0.002818618 -0.000078602 -0.000053130 -0.007407444 -0.004606070 -0.006162448 -0.007419332 -0.004581804 0.006138460 0.001527511 -0.006463821 0.000003637 -0.007434949 0.004581309 0.006165230 -0.007380219 0.004602487 -0.006130635 0.001505629 0.006441321 0.000001112 0.115727666 0.028739489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -227.054474274497 -227.054485326850 -0.000011052353 -227.054467506517 0.000017820332 -227.054488177197 -0.000020670680 -227.054489115273 -0.000000938076 -227.054489204930 -0.000000089657 -227.054489210896 -0.000000005966 -227.054489210973 -0.000000000078 -227.054489210974 -0.000000000001 -227.054489211 9 2.259117381406e+02 -8.458934559264e+02 2.339913763781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -14.110562 -14.057842 -9.945566 -9.909124 -9.909084 -0.992779 -0.785696 -0.650960 -0.644061 -0.447958 -0.435794 -0.419940 -0.376591 -0.368097 -0.354350 -0.349757 -0.348307 -0.324542 -0.164413 -0.088493 -0.004148 0.088886 0.103892 0.110503 0.118293 0.156260 0.180491 0.189238 0.192469 0.196361 0.227032 0.238029 0.257301 0.279858 0.312621 0.348756 0.357504 0.385668 0.398337 0.440752 0.490095 0.541089 0.556531 0.611496 0.677453 0.718377 0.803811 0.863654 0.925940 1.014124 1.034890 1.069687 1.084497 1.112763 1.236855 1.259200 1.344107 22.406222 22.610671 22.611725 31.286784 31.524934 22.041547 22.049155 15.959431 15.956859 15.957969 2.381007 1.860965 1.602613 1.362186 1.382712 1.363443 1.252790 1.653561 1.277734 1.002367 1.593098 1.241880 1.429796 1.586757 2.201386 2.088344 1.053613 1.588510 1.034251 1.064254 0.843426 1.076347 1.227926 1.192741 1.124087 0.982006 1.102029 2.205892 1.408523 1.071047 2.197307 1.360270 2.121900 1.642360 2.986664 1.871209 1.883845 2.718892 2.026302 2.386463 2.001252 3.709486 3.465597 3.185832 2.576762 2.541462 2.500063 2.545065 2.639501 3.774636 2.534571 3.881571 57.418346 57.395935 57.372769 80.084824 80.053259 2.259117381406D+02 PT112.300S 2017-07-11T21:50:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C H H H H H H -0.063610 -0.051754 0.184841 -0.719009 -0.718988 0.227071 0.227116 0.230079 0.227143 0.227051 0.230061 0.00000 -0.99278 -0.78570 -0.65096 -0.64406 -0.44796 -0.43579 -0.41994 -0.37659 -0.36810 -0.35435 -0.34976 -0.34831 -0.32454 -0.16441 -0.08849 -0.00415 0.08889 0.10389 0.11050 0.11829 0.15626 0.18049 0.18924 0.19247 0.19636 0.22703 0.23803 0.25730 0.27986 0.31262 0.34876 0.35750 0.38567 0.39834 0.44075 0.49010 0.54109 0.55653 0.61150 0.67745 0.71838 0.80381 0.86365 0.92594 1.01412 1.03489 1.06969 1.08450 1.11276 1.23685 1.25920 1.34411 22.40622 22.61067 22.61173 31.28678 31.52493 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 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 -14.11056 -14.05784 -9.94557 -9.90912 -9.90908 -0.99278 -0.78570 -0.65096 -0.64406 -0.44796 -0.43579 -0.41994 -0.37659 -0.36810 -0.35435 -0.34976 -0.34831 -0.32454 -0.16441 -0.08849 -0.00415 0.08889 0.10389 0.11050 0.11829 0.15626 0.18049 0.18924 0.19247 0.19636 0.22703 0.23803 0.25730 0.27986 0.31262 0.34876 0.35750 0.38567 0.39834 0.44075 0.49010 0.54109 0.55653 0.61150 0.67745 0.71838 0.80381 0.86365 0.92594 1.01412 1.03489 1.06969 1.08450 1.11276 1.23685 1.25920 1.34411 22.40622 22.61067 22.61173 31.28678 31.52493 0.59292 -0.00248 -0.00005 0.00000 0.00001 -0.11411 0.03711 -0.04534 0.00011 0.03009 -0.00003 0.00009 0.04391 -0.00023 0.00000 0.00637 -0.00013 0.00000 0.00001 0.00011 0.00020 0.01013 0.03819 -0.00010 -0.03138 0.00000 0.00005 0.00003 -0.01351 -0.00004 0.04851 0.00022 -0.06918 0.00000 0.00000 -0.00865 -0.00008 -0.02464 -0.00005 0.00007 0.00006 -0.00017 0.01675 0.00000 0.01729 0.00000 -0.01191 0.01940 0.00000 -0.02086 -0.00008 0.00000 0.00007 0.03088 0.14072 -0.00012 -0.03630 -0.01730 0.00006 -0.00636 -1.33937 1.14370 0.44322 -0.00172 0.00004 0.00002 0.00004 -0.14656 0.04794 -0.05908 0.00015 0.03952 -0.00004 0.00011 0.05827 -0.00031 0.00000 0.00840 -0.00017 0.00000 0.00002 0.00014 0.00027 0.01354 0.05075 -0.00014 -0.04106 0.00000 0.00006 0.00004 -0.01721 -0.00005 0.06147 0.00028 -0.09272 0.00000 0.00000 -0.01130 -0.00011 -0.03227 -0.00007 0.00009 0.00009 -0.00025 0.02477 0.00002 0.02807 0.00000 -0.01752 0.03377 0.00000 -0.03581 -0.00014 0.00000 0.00013 0.05173 0.23309 -0.00019 -0.05709 0.01121 -0.00004 0.00445 1.46219 -1.25949 0.01453 -0.00052 -0.00033 -0.00023 -0.00039 0.42977 -0.14025 0.17933 -0.00044 -0.12266 0.00017 -0.00037 -0.19119 0.00103 0.00000 -0.02465 0.00049 0.00001 -0.00004 -0.00039 -0.00076 -0.03578 -0.14487 0.00039 0.11086 -0.00001 -0.00007 -0.00019 0.01815 0.00007 -0.10391 -0.00052 0.29779 -0.00001 -0.00005 0.01539 0.00030 0.10478 0.00016 -0.00043 -0.00050 0.00151 -0.14485 -0.00044 -0.23081 -0.00012 0.10693 -0.36041 0.00001 0.36464 0.00145 -0.00003 -0.00142 -0.48462 -2.22840 0.00171 0.55278 0.02619 0.00006 -0.00574 -0.37063 0.34666 -0.01478 0.00283 0.00189 0.00006 0.00009 0.23542 -0.13764 0.15820 -0.00042 -0.13151 -0.00001 -0.00031 -0.21795 0.00118 0.00000 -0.05187 0.00105 0.00006 -0.00004 -0.00112 -0.00240 -0.00591 -0.74498 0.00208 0.65533 -0.00007 -0.00175 0.00032 0.49720 0.00124 -2.19699 -0.00913 1.50163 -0.00008 0.00116 1.16384 0.00569 -0.74123 -0.00053 0.00033 0.00121 -0.00258 0.27935 0.00083 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0.73402 0.75108 0.45790 0.66216 -0.14225 0.57734 -0.01432 0.02365 -0.00508 -0.00435 -0.00108 -0.00005 0.00001 0.00007 0.00077 -0.00064 0.00350 -0.00385 0.01144 -0.01546 0.01767 -0.03097 -0.02613 -0.04180 -0.04970 0.09867 -0.11432 0.06828 -0.06769 -0.00915 0.12157 -0.02972 -0.17671 -0.65113 0.58747 0.51078 -0.61802 1.15531 -0.63887 1.29661 0.14629 -0.92783 -0.45779 0.52486 0.07173 0.09221 0.17796 0.19629 -0.46081 0.08807 -0.64231 -0.45846 -0.13810 -0.51035 0.22888 -0.05112 -0.27273 -0.27462 0.62233 -0.85180 1.21786 0.10017 -1.35997 -1.31479 -0.95380 -0.67171 0.33732 -0.44295 0.02355 -0.10218 0.09935 0.06774 -0.00021 -0.00250 -0.00012 -0.00003 -0.00017 -0.00012 -0.00040 0.00340 -0.02899 -0.06718 0.09965 -0.13092 0.00420 0.00030 0.11877 -0.00101 0.00044 -0.10248 0.16986 -0.12699 -0.00016 0.01150 0.00005 -0.05184 -0.01730 -0.01046 0.10800 0.00009 -0.07058 -0.00002 -0.09082 0.06890 -0.01295 0.00009 0.00466 0.00003 -0.13384 0.08904 0.00038 0.01761 -0.04171 -0.02036 0.00024 -0.05705 0.05913 -0.00032 -0.13339 0.09700 -0.00227 0.01309 -0.22559 0.98395 0.00485 0.00137 -0.83334 -0.16709 0.24728 0.65829 -0.04138 0.01878 -0.00540 -0.01022 0.00582 -0.00413 0.00092 0.00046 0.00023 0.00004 0.00383 -0.00305 0.01065 -0.01106 0.01974 -0.07590 0.01518 0.00018 0.07821 -0.00066 0.00032 -0.05341 0.12064 -0.11413 -0.00023 -0.00924 -0.00062 -1.13245 0.08243 0.22701 0.88481 0.00169 -1.08005 -0.00082 -0.40102 1.20819 0.50264 0.00255 -0.43476 0.00112 -1.43224 -0.08288 -0.00055 -0.31988 0.41041 -0.66196 0.00002 -0.11903 -0.15696 0.00041 -0.44603 0.08155 0.78824 -0.85600 1.04201 -1.19312 -0.00740 -0.00183 1.80539 0.90839 -0.61383 -0.70923 0.07633 -0.09611 0.08337 0.10758 -0.04841 0.01691 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15951 0.83065 0.89182 0.52945 1.03495 0.94541 1.02807 -0.03169 0.33537 0.34227 1.16051 0.82960 0.95372 0.84367 0.91862 0.64209 1.08967 0.16231 0.15880 0.32207 1.17412 0.81470 0.73523 0.29036 0.76034 0.89306 0.96210 -0.01493 -0.07149 0.24465 1.17423 0.81440 0.72767 0.70790 0.91781 0.86881 0.92989 0.22331 0.13639 0.22048 1.17423 0.81440 0.72765 0.70797 0.91781 0.86887 0.92987 0.22335 0.13645 0.22047 0.50717 0.26513 0.50716 0.26516 0.50822 0.25862 0.50717 0.26520 0.50718 0.26517 0.50822 0.25862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C H H H H H H -0.065810 -0.081068 0.211866 -0.720889 -0.721063 0.227696 0.227674 0.233153 0.227633 0.227654 0.233155 0.00000 -1.14947450e+00 3.94086386e-04 -5.03875725e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9217 0.0010 -0.0013 2.9217 -35.5311 -27.6585 -31.2090 0.0075 -0.0068 0.0000 -4.0649 3.8077 0.2572 0.0075 -0.0068 0.0000 -6.0752 0.0054 0.0109 5.3304 0.0192 -0.0056 1.8700 0.0024 0.0088 -0.0001 -397.3888 -205.1539 -44.1058 0.1327 -0.1572 0.0757 0.0005 -0.1019 0.0010 -92.1740 -63.4257 -42.9076 0.0003 -0.0276 0.0285 0 -227.0544892 4.532E-9 1.115E-4 -3.0221591,2.8309436,0.1912155,0.0055836,-0.0050249,-0.0000239 C01 [X(C3H6N2)] -1.1494745 0.0003941 -0.0005039 @ -0.000132488 -0.000188456 0.000237844 0.000094779 0.000084199 -0.000138530 0.000227020 0.000116217 -0.000002803 -0.000168007 -0.000208817 -0.000052981 -0.000193645 0.000187046 -0.000052538 0.000059270 0.000044604 0.000052232 0.000071876 0.000069148 -0.000044295 -0.000041769 0.000064912 -0.000003153 0.000068065 -0.000061323 -0.000046371 0.000055140 -0.000036695 0.000053727 -0.000040242 -0.000070835 -0.000003133 64.0455 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000137678 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.0455 0 1 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6254.inp" -scrdir="/scratch/" chk=000137678-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 000137678 1 2 3 4 5 6 7 8 9 10 11 14 14 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 (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| 0.000237 0.000111 0.004564 0.001726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 158.9358557734 62 144 62 19 19 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.196301 0.000000 1.316237 2.512535 0.000000 2.448189 3.514157 1.516878 0.000000 2.448128 3.515864 1.516874 2.643115 0.000000 3.183845 4.249082 2.174965 1.108409 2.946077 0.000000 3.184402 4.248734 2.174876 1.108396 2.944654 1.784625 0.000000 2.574912 3.365443 2.181513 1.103299 3.570137 1.788315 1.788305 0.000000 3.184323 4.250203 2.174857 2.944654 1.108397 3.335050 2.815786 3.934429 0.000000 3.183799 4.250605 2.174940 2.946022 1.108408 2.818885 3.334964 3.936146 1.784630 0.000000 2.574848 3.368417 2.181530 3.570153 1.103300 3.936188 3.934462 4.361772 1.788311 1.788319 0.000000 C3H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/CRV:3.3,4.1,5.2/rA:11N2N1C3CCHHHHHH/rB:s1;s1;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 8.0586462 4.0695982 2.8002415 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= 903 NPrTT= 4588 LenC2= 894 LenP2D= 3570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 4.34D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -226.926301148794 -226.959782929045 -0.033481780251 -226.910061481295 0.049721447750 -226.872198923144 0.037862558151 -227.050158439983 -0.177959516839 -227.053794547608 -0.003636107625 -227.054433839185 -0.000639291577 -227.054466869592 -0.000033030407 -227.054469060278 -0.000002190686 -227.054489179647 -0.000020119369 -227.054489144457 0.000000035190 -227.054489188502 -0.000000044045 -227.054489208884 -0.000000020382 -227.054489212212 -0.000000003329 -227.054489212338 -0.000000000126 -227.054489212344 -0.000000000006 -227.054489212 16 2.259117401581e+02 -8.458934636815e+02 2.339913785377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791706. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.27D-15 2.78D-09 XBig12= 2.51D+02 1.37D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 2.32D+02 4.10D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 1.42D+00 4.41D-01. 32 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 8.43D-04 1.15D-02. 17 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 8.18D-08 6.80D-05. 3 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 3.89D-12 4.02D-07. 1 vectors produced by pass 6 Test12= 2.27D-15 2.78D-09 XBig12= 1.80D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 152 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.529 0.012 38.725 -0.017 0.000 29.962 206.227 0.047 52.353 -0.092 0.000 44.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT98S 2017-07-11T21:50:46.000+02:00 -14.11056 -14.05784 -9.94557 -9.90912 -9.90908 -0.99278 -0.78570 -0.65096 -0.64406 -0.44796 -0.43579 -0.41994 -0.37659 -0.36810 -0.35435 -0.34976 -0.34831 -0.32454 -0.16441 -0.08849 -0.00415 0.08889 0.10389 0.11050 0.11829 0.15626 0.18049 0.18924 0.19247 0.19636 0.22703 0.23803 0.25730 0.27986 0.31262 0.34876 0.35750 0.38567 0.39834 0.44075 0.49010 0.54109 0.55653 0.61150 0.67745 0.71838 0.80381 0.86365 0.92594 1.01412 1.03489 1.06969 1.08450 1.11276 1.23685 1.25920 1.34411 22.40622 22.61067 22.61173 31.28678 31.52493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C H H H H H H -0.065811 -0.081068 0.211866 -0.720890 -0.721063 0.227697 0.227675 0.233153 0.227633 0.227654 0.233155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N N C C C -0.065811 -0.081068 0.211866 -0.032366 -0.032622 0.00000 1.14947392e+00 8.81335257e-04 2.58014004e-04 7.55289941e+01 1.20038869e-02 3.87247393e+01 -1.71417508e-02 -5.14889603e-05 2.99616163e+01 -10.3276 -7.1351 -0.0011 -0.0005 0.0006 9.7991 105.5326 106.0398 202.0548 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 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 105.5310 106.0031 202.0546 241.6874 318.1677 473.4004 605.2471 735.6840 973.5477 977.7704 1005.4031 1058.3104 1253.8099 1361.4678 1389.6972 1404.7337 1451.7873 1462.2921 1471.3613 1494.4815 2005.5970 2953.1382 2956.2729 3021.6317 3023.4326 3090.2069 3092.3578 1.0279 1.1158 4.7836 2.7794 2.3693 12.2466 5.7332 4.5885 1.3509 1.2052 1.5819 1.3993 6.3607 3.9917 1.1796 1.1890 1.0470 1.0443 1.0463 1.1344 13.1318 1.0373 1.0373 1.0990 1.0991 1.0972 1.0971 0.0067 0.0074 0.1151 0.0957 0.1413 1.6171 1.2374 1.4632 0.7544 0.6789 0.9421 0.9234 5.8914 4.3593 1.3423 1.3824 1.3002 1.3156 1.3346 1.4928 31.1216 5.3298 5.3410 5.9117 5.9195 6.1729 6.1811 0.0000 0.1258 1.5472 6.5372 1.5538 3.1486 5.1522 0.6434 2.9670 0.0008 16.6280 2.0502 5.2506 7.3281 11.7831 6.9780 0.0001 32.6350 16.4310 3.3881 283.0909 36.6424 67.6812 63.8235 0.0000 13.4014 24.3861 7 7 6 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.30 -0.18 0.24 -0.30 0.18 0.24 0.00 0.00 -0.38 0.30 0.18 -0.24 -0.30 -0.18 -0.24 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.31 -0.16 0.21 -0.31 0.16 0.21 0.00 0.00 -0.40 -0.31 -0.16 0.21 0.31 0.16 0.21 0.00 0.00 -0.40 0.00 -0.15 0.00 0.00 0.38 0.00 0.00 -0.18 0.00 -0.24 -0.04 0.00 0.23 -0.04 0.00 -0.26 0.09 0.00 -0.26 0.09 0.00 -0.41 -0.18 0.00 0.26 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