Gaussian 09 GINC-KIMIK2032 CBGUSER 000185358 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 68.0342 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2919.inp" -scrdir="/scratch/" chk=000185358.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 000185358 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 2 2 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 1.2385 1.2749 1.4973 1.4713 1.1043 1.1043 1.1056 1.1046 1.1055 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 1 1 3 2 2 2 2 6 6 7 3 3 3 9 9 10 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 4 5 6 7 8 7 8 8 9 10 11 10 11 11 127.7172 116.8684 115.4144 119.113 111.0524 111.0475 109.5221 107.5855 108.7834 108.7811 112.9441 106.3275 112.9462 108.5455 107.389 108.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 4 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 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 -0.0059 -179.9967 -120.2289 120.1012 -0.0608 59.7629 -59.9069 179.931 -61.0731 179.9862 61.0433 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 47 100 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= 895 LenP2D= 3566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 7.33D-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 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00749 0.01142 0.02949 0.07531 0.07641 0.09785 0.10178 0.14421 0.15693 0.16000 0.16000 0.16030 0.16566 0.23767 0.24697 0.30715 0.31673 0.33029 0.33080 0.33166 0.33174 0.33215 0.33267 0.44516 0.58000 0.72128 RFO step: Lambda=-7.87686475D-06. 1 2 3 0.00209205 0.00000410 0.00000000 0.00000336 0.00000105 0.00000105 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.48728 2.48892 2.84075 2.79994 2.07870 2.07873 2.07339 2.09512 2.07722 2.09512 2.21428 2.05870 2.01021 1.95655 1.89732 1.89732 1.86965 1.91199 1.94310 1.94297 1.94589 1.86796 1.94589 1.92562 1.85382 1.92564 0.00054 3.14096 -2.10375 2.09923 -0.00218 1.03891 -1.04130 3.14048 -1.03442 3.14153 1.03427 0.00103 -0.00110 -0.00052 0.00052 0.00007 0.00007 0.00008 -0.00015 0.00009 -0.00016 0.00003 -0.00036 0.00033 0.00118 0.00027 0.00026 0.00024 -0.00025 -0.00024 -0.00024 -0.00011 0.00013 -0.00011 0.00001 0.00008 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00013 -0.00005 -0.00011 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00008 0.00001 -0.00018 0.00008 0.00008 -0.00007 -0.00001 -0.00003 -0.00003 0.00000 -0.00027 0.00000 0.00011 0.00007 0.00011 0.00002 -0.00002 0.00002 -0.00006 -0.00002 0.00005 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00214 -0.00162 -0.00214 0.00119 0.00030 0.00028 0.00016 -0.00049 0.00016 -0.00050 0.00060 -0.00176 0.00117 0.00331 0.00205 0.00195 0.00094 -0.00154 -0.00158 -0.00157 -0.00080 -0.00050 -0.00078 0.00072 0.00070 0.00069 -0.00190 0.00160 0.00109 0.00064 0.00088 -0.00209 -0.00254 -0.00229 0.00005 -0.00004 -0.00011 0.00227 -0.00166 -0.00225 0.00116 0.00031 0.00030 0.00015 -0.00050 0.00014 -0.00051 0.00066 -0.00184 0.00118 0.00312 0.00213 0.00202 0.00087 -0.00156 -0.00161 -0.00160 -0.00081 -0.00077 -0.00078 0.00083 0.00077 0.00080 -0.00189 0.00159 0.00110 0.00058 0.00086 -0.00204 -0.00257 -0.00228 0.00001 -0.00004 -0.00006 2.48955 2.48725 2.83850 2.80110 2.07901 2.07903 2.07354 2.09462 2.07736 2.09461 2.21494 2.05685 2.01139 1.95967 1.89945 1.89934 1.87052 1.91043 1.94149 1.94137 1.94508 1.86720 1.94511 1.92645 1.85459 1.92644 -0.00135 -3.14064 -2.10264 2.09980 -0.00132 1.03687 -1.04386 3.13820 -1.03441 3.14149 1.03420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001178 0.000364 0.006347 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.875950e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 5 2 3 4 5 6 7 8 9 10 11 1.3162 1.3171 1.5033 1.4817 1.1 1.1 1.0972 1.1087 1.0992 1.1087 -DE/DX = 0.001|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 1 1 3 2 2 2 2 6 6 7 3 3 3 9 9 10 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 4 5 6 7 8 7 8 8 9 10 11 10 11 11 126.8686 117.9546 115.1768 112.1021 108.7085 108.7084 107.1228 109.549 111.3314 111.324 111.4911 107.0263 111.4912 110.3301 106.216 110.3313 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0012|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 1 4 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 7 8 6 7 8 9 10 0.0311 -180.0365 -120.5358 120.2768 -0.1251 59.5254 -59.662 179.9361 -59.268 179.9963 -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 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.238529 0.000000 2.256398 1.274913 0.000000 2.334988 1.497324 2.346462 0.000000 2.765367 2.369651 1.471267 3.727262 0.000000 3.074087 2.156220 2.674332 1.104265 4.074900 0.000000 3.073323 2.156162 2.675224 1.104269 4.075538 1.782035 0.000000 2.427352 2.137956 3.261756 1.105639 4.506481 1.796689 1.796666 0.000000 2.834205 2.746037 2.156844 4.147291 1.104638 4.727014 4.378888 4.795174 0.000000 3.827008 3.240505 2.073954 4.416098 1.105509 4.613663 4.614835 5.323977 1.794210 0.000000 2.833804 2.745885 2.156875 4.147182 1.104644 4.378792 4.727500 4.794522 1.780397 1.794223 0.000000 10.7702068 4.0262104 3.0435179 -1.09442 -0.89169 -0.73786 -0.65339 -0.52485 -0.47110 -0.46073 -0.43924 -0.38420 -0.38187 -0.36241 -0.35136 -0.24108 -0.22000 -0.20921 -0.07203 0.06569 0.09768 0.11553 0.12569 0.15579 0.15747 0.17320 0.19271 0.21258 0.22741 0.22901 0.25155 0.26197 0.29513 0.32480 0.40474 0.49619 0.50485 0.52623 0.56099 0.60519 0.64845 0.66307 0.71093 0.79477 0.87311 0.90521 0.95451 1.02735 1.04749 1.05759 1.07657 1.14658 1.22718 1.37663 1.67864 22.51669 22.53533 31.24063 31.50904 41.54730 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|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 -18.76522 -14.16795 -14.02229 -9.94170 -9.92262 -1.09442 -0.89169 -0.73786 -0.65339 -0.52485 -0.47110 -0.46073 -0.43924 -0.38420 -0.38187 -0.36241 -0.35136 -0.24108 -0.22000 -0.20921 -0.07203 0.06569 0.09768 0.11553 0.12569 0.15579 0.15747 0.17320 0.19271 0.21258 0.22741 0.22901 0.25155 0.26197 0.29513 0.32480 0.40474 0.49619 0.50485 0.52623 0.56099 0.60519 0.64845 0.66307 0.71093 0.79477 0.87311 0.90521 0.95451 1.02735 1.04749 1.05759 1.07657 1.14658 1.22718 1.37663 1.67864 22.51669 22.53533 31.24063 31.50904 41.54730 0.58053 -0.00001 0.00000 0.00000 0.00000 -0.08398 0.07526 0.03311 -0.00495 0.03972 0.00000 -0.00762 0.07662 0.00001 0.01331 -0.00162 0.00000 0.00011 0.00000 0.00006 0.00000 0.00065 -0.00947 -0.02740 0.00038 -0.00011 -0.01615 0.00152 -0.00001 0.05281 0.00000 0.00404 0.00001 -0.00131 0.01918 -0.01833 0.03368 0.00007 -0.01583 -0.00133 -0.00044 0.00002 -0.00520 -0.00466 0.00000 0.00529 -0.00088 0.00311 0.00352 -0.00001 -0.00013 -0.00001 0.00687 -0.00802 -0.00898 -0.00022 0.15327 -0.00155 -0.00078 -0.01008 0.00005 -1.73068 0.45929 0.00003 0.00004 0.00001 0.00002 -0.11140 0.10020 0.04427 -0.00660 0.05316 -0.00001 -0.01015 0.10243 0.00002 0.01751 -0.00214 0.00000 0.00003 0.00000 -0.00021 0.00000 0.00045 -0.01258 -0.03669 0.00072 -0.00015 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0.09210 -0.03340 0.07950 -0.00724 -0.00255 -0.02459 0.04869 -0.04996 -0.00290 -0.06657 -0.11536 -0.03586 -0.00777 0.00087 -0.06854 0.02348 0.02115 0.02656 -0.01066 -0.00519 0.08418 -0.02696 -0.17044 0.08643 0.22087 -0.08167 0.04338 0.01985 -0.16055 0.37632 0.27572 0.62589 -0.45684 -0.84516 0.60313 0.29702 0.01429 0.32151 -0.00168 0.01512 0.02367 0.00961 0.01063 0.00038 -0.00011 0.00012 -0.00032 -0.00001 0.00453 -0.00449 -0.00745 0.00445 0.01088 0.02879 0.01958 0.05202 -0.00422 0.10703 -0.03372 -0.05045 0.08630 0.09905 0.11698 -0.06666 0.19573 0.12425 -0.14297 -0.91230 1.00164 -0.59849 0.28790 -0.67002 -1.58322 -0.69825 -0.05099 0.24305 -0.43580 0.24111 0.28413 -0.33894 0.07058 0.25866 0.23676 -0.31242 -0.25681 0.36994 0.18937 -0.14859 -0.33650 0.05632 1.02749 -1.38837 0.25839 -1.06442 0.33757 1.58825 -1.02886 0.30023 -0.06053 0.17170 0.17531 -0.07386 -0.18337 0.00378 0.02312 0.01180 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13259 0.85900 0.97635 0.91484 1.36440 0.90200 1.08451 0.44726 0.18520 0.39776 1.15949 0.83077 0.89509 0.55318 1.02143 0.95990 1.01552 0.11115 0.06950 0.32027 1.15986 0.83028 0.89222 0.77715 0.85132 1.11204 0.91219 -0.07516 0.30065 0.28205 1.17428 0.81433 0.74430 0.68207 0.78105 0.93396 0.96881 0.10240 0.17252 0.21068 1.17425 0.81444 0.73964 0.69362 0.80900 0.93791 0.95174 0.10958 0.20391 0.22557 0.50570 0.23791 0.50570 0.23791 0.50440 0.24387 0.50583 0.25158 0.50984 0.25296 0.50582 0.25159 0.4244 1.3797 -0.0004 1.4435 -22.8182 -35.9083 -29.3696 3.4426 -0.0007 0.0015 6.5472 -6.5429 -0.0043 3.4426 -0.0007 0.0015 0.9579 2.3021 -0.0025 0.7036 2.6153 0.0002 0.5980 -0.4916 0.0028 -0.0017 -346.3754 -144.8286 -39.0384 -9.7887 0.0045 -1.9184 0.0207 -0.0084 0.0075 -80.8561 -67.8908 -27.1330 -0.0014 0.0022 1.9537 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.316213 0.000000 2.355274 1.317078 0.000000 2.418107 1.503261 2.383076 0.000000 2.683394 2.323475 1.481665 3.713642 0.000000 3.127991 2.128518 2.661875 1.100002 4.040702 0.000000 3.126491 2.128528 2.662839 1.100017 4.040907 1.797169 0.000000 2.445963 2.105905 3.273492 1.097190 4.429115 1.814355 1.814288 0.000000 2.647270 2.635776 2.151315 4.058667 1.108689 4.631094 4.272917 4.625481 0.000000 3.765758 3.231834 2.087437 4.469132 1.099217 4.656688 4.657389 5.311111 1.812259 0.000000 2.647532 2.635713 2.151314 4.059002 1.108688 4.273909 4.631547 4.625259 1.773387 1.812271 0.000000 10.0162715 4.1152940 3.0291915 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= 896 LenP2D= 3568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 8.56D-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 -263.947555681331 -263.999734550925 -0.052178869594 -263.911960551031 0.087773999894 -263.828687729535 0.083272821496 -264.115092941377 -0.286405211842 -264.118022448601 -0.002929507223 -264.118732221474 -0.000709772873 -264.118740075630 -0.000007854156 -264.118740494352 -0.000000418722 -264.118794723303 -0.000054228951 -264.118794608161 0.000000115142 -264.118794741789 -0.000000133627 -264.118794741545 0.000000000244 -264.118794742034 -0.000000000489 -264.118794742065 -0.000000000032 -264.118794742067 -0.000000000001 -264.118794742 16 2.632776195692e+02 -9.832348419396e+02 2.731923227321e+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. 1.66960074e-01 5.42810372e-01 -1.49329532e-04 1 2 3 4 5 6 7 8 9 10 11 8 7 7 6 6 1 1 1 1 1 1 0.001309216 -0.094423106 0.000013571 0.021185309 0.049708867 0.000017126 -0.029004343 0.045826907 -0.000017199 0.018297291 0.011792454 -0.000002848 -0.001104719 0.000084466 0.000004017 -0.004795601 -0.001930915 -0.000645857 -0.004788717 -0.001928227 0.000640524 -0.007286323 -0.001225645 -0.000005220 0.001714436 -0.002986027 -0.001681502 0.002756332 -0.001934601 -0.000001110 0.001717119 -0.002984172 0.001678498 0.094423106 0.021604681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -264.129598407408 -264.129620654431 -0.000022247023 -264.129584418512 0.000036235919 -264.129621336863 -0.000036918351 -264.129623733901 -0.000002397038 -264.129623790111 -0.000000056210 -264.129623798618 -0.000000008507 -264.129623798704 -0.000000000086 -264.129623798713 -0.000000000009 -264.129623798713 0.000000000000 -264.129623799 10 2.629932971698e+02 -9.784818900657e+02 2.710704871768e+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 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 -18.768343 -14.158474 -14.036266 -9.945772 -9.920442 -1.043923 -0.869688 -0.738922 -0.644690 -0.522621 -0.456369 -0.455532 -0.438812 -0.384961 -0.384908 -0.361521 -0.340478 -0.249640 -0.220683 -0.214246 -0.088775 0.061882 0.090984 0.097721 0.121054 0.151397 0.155037 0.170374 0.185077 0.186315 0.221287 0.224928 0.253804 0.267598 0.291466 0.302678 0.373312 0.494205 0.495698 0.503050 0.562562 0.596224 0.654062 0.674031 0.704131 0.801309 0.869362 0.902588 0.931163 1.029029 1.052305 1.060895 1.089284 1.148597 1.232499 1.372009 1.636559 22.510817 22.539194 31.253907 31.475255 41.513709 29.118438 22.048124 22.048263 15.956158 15.956836 2.348428 2.447106 1.708946 1.566738 1.870794 1.313334 1.560065 2.131658 1.256717 1.025912 1.222622 1.464161 2.008737 2.096287 2.347323 2.406659 2.008573 1.384251 1.802826 1.223592 1.697882 0.894125 1.850136 1.200347 1.329606 1.056343 1.339162 1.196476 1.262724 2.558311 2.526674 3.119126 2.066518 1.958556 2.585857 1.927383 2.140979 2.399390 2.266212 2.453771 2.353434 3.097771 3.157741 2.511552 2.482599 2.656597 2.534443 2.672858 2.715837 3.398803 3.791416 5.118596 57.394443 57.395730 80.097153 80.051044 105.846226 2.629932971698D+02 PT111.500S 2017-10-10T19:12:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C H H H H H H -0.263919 0.063693 -0.042620 -0.584385 -0.659663 0.256385 0.256382 0.251737 0.242598 0.237203 0.242591 0.00000 -1.04392 -0.86969 -0.73892 -0.64469 -0.52262 -0.45637 -0.45553 -0.43881 -0.38496 -0.38491 -0.36152 -0.34048 -0.24964 -0.22068 -0.21425 -0.08877 0.06188 0.09098 0.09772 0.12105 0.15140 0.15504 0.17037 0.18508 0.18632 0.22129 0.22493 0.25380 0.26760 0.29147 0.30268 0.37331 0.49420 0.49570 0.50305 0.56256 0.59622 0.65406 0.67403 0.70413 0.80131 0.86936 0.90259 0.93116 1.02903 1.05230 1.06089 1.08928 1.14860 1.23250 1.37201 1.63656 22.51082 22.53919 31.25391 31.47526 41.51371 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|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 -18.76834 -14.15847 -14.03627 -9.94577 -9.92044 -1.04392 -0.86969 -0.73892 -0.64469 -0.52262 -0.45637 -0.45553 -0.43881 -0.38496 -0.38491 -0.36152 -0.34048 -0.24964 -0.22068 -0.21425 -0.08877 0.06188 0.09098 0.09772 0.12105 0.15140 0.15504 0.17037 0.18508 0.18632 0.22129 0.22493 0.25380 0.26760 0.29147 0.30268 0.37331 0.49420 0.49570 0.50305 0.56256 0.59622 0.65406 0.67403 0.70413 0.80131 0.86936 0.90259 0.93116 1.02903 1.05230 1.06089 1.08928 1.14860 1.23250 1.37201 1.63656 22.51082 22.53919 31.25391 31.47526 41.51371 0.58056 0.00000 0.00000 0.00000 0.00001 -0.07752 0.08503 0.03699 -0.00766 0.04587 0.00000 -0.01905 -0.06546 0.01851 -0.00045 0.00134 -0.00001 0.00341 0.00000 -0.00075 0.00001 0.01042 0.00499 -0.03980 0.00096 0.02420 0.00010 0.01322 0.00041 0.02641 0.00020 -0.00002 0.00002 -0.01741 0.02454 -0.01295 -0.01235 0.00047 0.02173 -0.02102 -0.00039 0.00007 -0.00969 -0.00788 0.00001 0.00539 -0.00249 0.00469 0.00009 -0.00004 0.00399 -0.00001 0.00740 -0.01452 0.00326 -0.01371 0.15173 -0.00166 -0.00176 -0.00464 -0.00097 -1.73062 0.45933 0.00002 0.00003 0.00001 0.00003 -0.10284 0.11306 0.04937 -0.01020 0.06130 0.00001 -0.02539 -0.08737 0.02452 -0.00059 0.00178 -0.00001 0.00471 0.00000 -0.00132 0.00001 0.01430 0.00654 -0.05314 0.00162 0.03172 0.00013 0.01844 0.00054 0.03518 -0.00197 -0.00003 0.00003 -0.02438 0.03303 -0.01726 -0.01775 0.00061 0.02808 -0.02779 0.00114 0.00010 -0.01357 -0.00952 0.00001 0.00766 -0.00385 0.00723 -0.00202 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0.02186 0.00110 0.00897 0.00042 0.00183 0.00004 -0.00090 -0.00040 0.00313 0.00008 0.00043 -0.00006 0.00153 0.00530 -0.03551 0.00014 -0.01577 -0.04115 -0.15164 0.00340 -0.10016 -0.00019 0.10551 0.00024 -0.00693 -0.00020 -0.15015 -0.89119 -0.00823 -0.27579 -1.11234 -0.00652 1.50323 0.01477 0.94289 0.90671 -0.00056 0.00026 -0.01745 0.04799 -0.40225 0.32496 -0.01301 -0.54190 -0.09389 -1.22030 0.00111 -0.37143 0.28281 0.00205 -0.20654 -1.34165 -0.85017 -0.09078 -0.00214 1.63416 0.01655 0.77101 1.46929 0.41301 0.03746 -0.00015 -0.14043 0.02770 0.05160 -0.01454 -0.00538 -0.00003 -0.00010 -0.00021 -0.00009 -0.00054 0.00647 0.01786 -0.04312 0.09347 0.08147 -0.04796 0.11445 -0.01614 -0.05798 -0.16344 0.07612 0.13594 0.07711 -0.08772 -0.00700 -0.07773 0.01544 -0.00085 -0.02301 0.05449 -0.01358 0.05880 0.01055 0.11810 -0.05890 0.00539 0.00432 0.06383 0.01878 0.01851 0.02680 0.01192 0.00900 -0.09681 0.01086 -0.13589 -0.09807 0.25975 -0.11611 -0.07594 -0.06920 -0.12817 0.36777 0.21488 -0.71729 -0.45232 0.75516 0.62569 0.25741 0.11297 0.35725 0.06683 0.01082 0.02396 0.01060 0.01104 0.00253 -0.00019 0.00007 -0.00029 0.00006 0.00472 -0.00436 -0.00768 0.00459 0.01017 0.02997 -0.02815 0.05054 0.00135 -0.03431 -0.10028 0.04520 0.09269 0.11299 -0.11827 -0.03067 -0.16793 0.01825 0.11795 -0.73607 0.98486 -0.75585 0.67747 -0.06771 1.49788 -0.83813 0.39386 0.01660 0.36920 0.31949 0.46278 -0.18660 0.03628 -0.21966 -0.32870 -0.23191 -0.11732 -0.34958 0.14594 -0.19334 0.27753 0.18374 1.00198 -1.44691 0.26694 1.22146 0.28419 -1.43446 -1.01976 0.35450 0.13450 0.16547 0.25500 -0.05135 -0.19785 0.00688 0.02200 0.01667 -0.00008 -0.00010 -0.00019 -0.00012 -0.00040 0.00459 0.01724 -0.04210 0.10327 0.08242 -0.00002 0.00763 0.05749 0.08885 -0.00200 -0.25588 -0.00013 -0.08098 0.00002 0.01875 -0.00001 -0.03888 -0.02741 -0.00895 0.02319 -0.01249 -0.00021 -0.10302 0.00198 0.12736 -0.02105 -0.00004 0.00008 -0.12618 0.05454 0.01840 0.04293 -0.00234 -0.10525 0.05988 0.02538 -0.00016 0.11830 -0.01575 -0.00033 -0.29303 -0.11065 0.28581 0.27132 0.00127 -0.13336 -0.00019 -1.06897 0.80729 0.27255 0.30095 0.19932 0.01097 0.01886 0.00965 0.00765 0.00765 0.00003 0.00029 -0.00033 -0.00002 0.00285 0.00246 -0.00912 -0.00321 0.00758 0.01354 0.00000 0.02645 0.05055 0.04258 -0.00094 -0.18962 -0.00010 -0.10884 0.00011 -0.05058 0.00002 -0.08413 -0.04619 -0.40989 0.44784 -0.65923 -0.00508 -1.01753 0.02594 1.69680 -0.71546 -0.00048 0.00059 -1.04325 -0.17881 0.66482 0.57632 -0.01630 -0.70339 0.39718 -0.70845 -0.00123 0.96719 -0.24025 -0.00035 -0.07812 0.84662 -1.10063 -0.75706 -0.00185 0.12804 -0.00077 2.03072 -1.39608 -0.22256 0.03172 -0.17373 -0.03447 -0.12537 0.00174 0.03346 -0.00484 -0.00003 -0.00010 -0.00021 -0.00009 -0.00054 0.00647 0.01786 -0.04312 0.09347 0.08148 0.04795 0.11446 -0.01615 -0.05028 0.16592 0.07636 -0.13586 0.07717 0.08768 -0.00680 0.07773 0.01539 -0.00085 -0.02298 0.05450 -0.01301 -0.05878 0.01051 -0.11986 -0.05539 0.00548 -0.00428 -0.06385 0.01871 0.01858 0.02682 0.01190 -0.01365 -0.09633 0.01104 -0.13577 0.09788 0.26018 -0.11595 0.07509 -0.06896 -0.12859 0.36773 0.21500 0.71911 -0.43668 -0.76186 0.62628 0.25838 0.11251 0.35712 0.06674 0.01082 0.02395 0.01059 0.01103 0.00253 -0.00019 0.00007 -0.00029 0.00006 0.00472 -0.00436 -0.00768 0.00459 0.01017 0.02998 0.02813 0.05054 0.00134 -0.02957 0.10176 0.04536 -0.09262 0.11308 0.11826 -0.03035 0.16811 0.01787 0.11803 -0.73594 0.98520 -0.74924 -0.68372 -0.06799 -1.52202 -0.79307 0.39536 -0.01595 -0.36944 0.31903 0.46342 -0.18665 0.03612 0.20337 -0.33880 -0.23202 -0.11810 0.35046 0.14571 -0.19169 -0.27785 0.18394 1.00291 -1.44675 0.26629 -1.22169 0.25534 1.43911 -1.02074 0.35289 0.13537 0.16590 0.25495 -0.05132 -0.19785 0.00690 0.02203 0.01665 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13276 0.85890 0.98454 0.94191 1.36137 0.84300 1.08229 0.46730 0.19943 0.41998 1.15964 0.83070 0.89353 0.60013 1.00260 0.93460 0.99881 0.11419 0.07067 0.33924 1.16009 0.83007 0.90950 0.81966 0.84544 1.06813 0.89268 -0.04342 0.27561 0.28607 1.17429 0.81433 0.74725 0.68002 0.76850 0.94177 0.97199 0.09299 0.16972 0.20168 1.17426 0.81440 0.74105 0.69574 0.82186 0.92417 0.94972 0.11432 0.19174 0.22675 0.50721 0.23612 0.50721 0.23609 0.50698 0.23808 0.50296 0.24920 0.51201 0.25603 0.50296 0.24919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C H H H H H H -0.291476 0.055884 -0.043827 -0.562536 -0.654007 0.256671 0.256704 0.254939 0.247840 0.231965 0.247844 0.00000 2.35289638e-01 5.59231905e-01 -2.18957814e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5980 1.4214 -0.0006 1.5421 -23.0557 -36.0263 -29.5076 3.2023 -0.0001 -0.0014 6.4742 -6.4965 0.0223 3.2023 -0.0001 -0.0014 2.7102 -0.9769 -0.0120 1.8784 1.5256 -0.0021 1.3606 -1.0295 0.0003 -0.0008 -340.8881 -152.8205 -39.1654 -11.7982 0.0078 -1.8078 0.0046 -0.0053 -0.0088 -80.5418 -66.8873 -28.3895 -0.0087 0.0074 2.0390 0 -264.1296238 2.118E-9 6.422E-4 4.8133953,-4.8299739,0.0165787,2.3808612,-0.0000625,-0.0010244 C01 [X(C2H6N2O1)] 0.2352896 0.5592319 -0.000219 @ 0.000127872 -0.001030754 0.000033853 -0.000252547 0.002613077 -0.000105806 0.001190576 -0.001337897 0.000042414 -0.001027984 -0.000748267 0.000029679 -0.000735802 -0.000080950 -0.000001921 0.000227566 0.000110078 -0.000007052 0.000220862 0.000101687 0.000005299 0.000215652 0.000097573 0.000003592 0.000072542 0.000126359 0.000092234 -0.000107560 0.000020774 0.000002220 0.000068822 0.000128321 -0.000094513 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000185358 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 68.0342 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25467.inp" -scrdir="/scratch/" chk=000185358-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 000185358 1 2 3 4 5 6 7 8 9 10 11 16 14 14 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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| 0.002617 0.000646 0.005472 0.002120 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.035961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 180.2884746645 62 144 62 20 20 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 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 1.316212 0.000000 2.355274 1.317078 0.000000 2.418107 1.503261 2.383075 0.000000 2.683395 2.323475 1.481665 3.713642 0.000000 3.127991 2.128519 2.661875 1.100001 4.040702 0.000000 3.126492 2.128529 2.662839 1.100018 4.040907 1.797169 0.000000 2.445963 2.105905 3.273492 1.097190 4.429115 1.814355 1.814288 0.000000 2.647271 2.635776 2.151315 4.058667 1.108689 4.631095 4.272917 4.625481 0.000000 3.765758 3.231835 2.087438 4.469133 1.099216 4.656689 4.657389 5.311112 1.812260 0.000000 2.647533 2.635712 2.151314 4.059002 1.108688 4.273909 4.631547 4.625258 1.773388 1.812271 0.000000 C2H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0342 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.2,5.1/rA:11O1NN2CCHHHHHH/rB:s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;; 10.0162713 4.1152932 3.0291910 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= 896 LenP2D= 3568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 8.56D-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 -263.947278203893 -263.983034771483 -0.035756567590 -263.778861964725 0.204172806758 -263.820040592093 -0.041178627369 -264.126877057472 -0.306836465379 -264.129286614436 -0.002409556964 -264.129576884284 -0.000290269848 -264.129580897891 -0.000004013607 -264.129581470385 -0.000000572494 -264.129626702112 -0.000045231727 -264.129626711862 -0.000000009749 -264.129626685180 0.000000026681 -264.129626713927 -0.000000028747 -264.129626714172 -0.000000000245 -264.129626714206 -0.000000000034 -264.129626714216 -0.000000000010 -264.129626714 16 2.629933017689e+02 -9.784818910620e+02 2.710704879144e+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=2791727. 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= 2.33D-15 2.78D-09 XBig12= 1.05D+02 6.79D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 5.18D+01 2.22D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 9.06D-02 5.78D-02. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 1.75D-05 8.26D-04. 16 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 9.64D-10 7.04D-06. 2 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 1.11D-13 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 150 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.333 3.786 45.734 0.003 0.002 27.228 85.623 33.719 131.199 0.005 0.013 39.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95S 2017-10-10T19:13:15.000+02:00 -18.76834 -14.15847 -14.03627 -9.94577 -9.92044 -1.04392 -0.86969 -0.73892 -0.64469 -0.52262 -0.45637 -0.45553 -0.43881 -0.38496 -0.38491 -0.36152 -0.34048 -0.24964 -0.22068 -0.21425 -0.08877 0.06188 0.09098 0.09772 0.12106 0.15140 0.15503 0.17037 0.18508 0.18631 0.22129 0.22493 0.25381 0.26760 0.29147 0.30268 0.37331 0.49421 0.49568 0.50305 0.56256 0.59623 0.65406 0.67402 0.70414 0.80129 0.86936 0.90259 0.93116 1.02903 1.05230 1.06090 1.08928 1.14860 1.23250 1.37200 1.63655 22.51082 22.53920 31.25391 31.47525 41.51371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C H H H H H H -0.291486 0.055886 -0.043812 -0.562563 -0.654019 0.256674 0.256707 0.254950 0.247847 0.231964 0.247852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N N C C -0.291486 0.055886 -0.043812 0.205768 0.073643 0.00000 2.68284021e-01 -5.44194292e-01 2.18738127e-04 5.23327035e+01 3.78583373e+00 4.57337077e+01 2.55344265e-03 2.16710180e-03 2.72278454e+01 -115.7911 -10.8255 -0.0011 -0.0010 -0.0007 4.9555 18.6062 174.3411 230.9782 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 -115.7860 174.2806 230.9754 287.7888 437.4472 585.5111 619.9734 850.1226 976.1156 1048.5419 1096.6789 1103.0573 1145.1178 1250.9540 1373.4337 1399.7297 1428.5230 1447.6242 1448.8047 1458.2322 1475.1994 2959.4244 3030.8441 3033.0537 3128.3125 3143.1997 3174.0496 1.0881 1.0693 2.6949 3.1467 3.4827 4.4806 4.3394 4.1638 3.5400 1.3611 1.8687 1.3871 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