Gaussian 09 GINC-KIMIK2033 CBGUSER 000069402 EM64L-G09RevD.01 3-Jun-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 72.0642 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26523.inp" -scrdir="/scratch/" chk=000069402.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 000069402 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 4 5 6 2 3 7 8 4 9 10 5 6 11 12 1.5284 1.4715 1.0973 1.0972 1.4715 1.0972 1.0973 1.2006 1.2005 1.0649 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 3 7 8 7 8 8 4 9 10 9 10 10 112.1618 109.7586 109.7699 109.3032 109.2761 106.4027 112.1667 109.7648 109.7675 109.3041 109.265 106.4039 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 A13 A14 A15 A16 A17 A18 A19 A20 1 2 3 4 1 2 3 4 3 4 5 6 3 4 5 6 5 6 11 12 5 6 11 12 10 8 10 8 10 8 10 8 -1 -1 -1 -1 -2 -2 -2 -2 180.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.128 179.9869 179.9977 180.0818 180.0872 179.9973 179.9868 D1 D2 D3 D4 D5 D6 D7 D8 D9 3 3 3 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 9 10 4 9 10 4 9 10 179.6721 -58.6121 58.0041 -58.6209 63.0949 179.7111 57.9916 179.7074 -63.6764 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 50 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1141 LenP2D= 4465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.81D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00566 0.01353 0.02318 0.03361 0.04727 0.05382 0.05452 0.05598 0.06159 0.06194 0.06355 0.08311 0.12151 0.16000 0.16004 0.16051 0.20832 0.22416 0.27489 0.33349 0.33987 0.33991 0.33999 0.34897 0.35561 0.37734 0.37878 1.04545 1.06397 RFO step: Lambda=-6.71719633D-07. 1 2 3 0.00210325 0.00000565 0.00000000 0.00000565 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.95720 2.78343 2.09020 2.09019 2.78343 2.09020 2.09019 2.33099 2.33099 2.03083 2.03083 1.95671 1.90216 1.90216 1.91851 1.91850 1.86331 1.95669 1.90216 1.90216 1.91853 1.91850 1.86331 3.13219 3.13269 3.14301 3.15105 3.13644 3.13643 3.14627 3.14626 -3.14150 -1.01357 1.01379 -1.01359 1.11435 -3.14148 1.01378 -3.14147 -1.11412 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00011 -0.00012 0.00023 -0.00022 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00016 0.00014 0.00015 -0.00017 0.00014 0.00014 0.00003 0.00004 0.00014 0.00014 -0.00007 -0.00012 -0.00011 0.00009 0.00010 0.00012 -0.00005 -0.00012 -0.00011 0.00006 0.00011 0.00012 -0.00054 -0.00103 0.00345 -0.00448 -0.00014 -0.00013 -0.00113 -0.00111 0.00021 0.00016 0.00018 0.00018 0.00014 0.00016 0.00020 0.00015 0.00017 -0.00064 0.00027 -0.00013 -0.00014 0.00027 -0.00013 -0.00014 0.00001 0.00000 -0.00013 -0.00013 0.00009 0.00014 0.00013 -0.00008 -0.00015 -0.00013 0.00010 0.00014 0.00013 -0.00008 -0.00016 -0.00013 0.00124 0.00114 0.00123 -0.00024 0.00011 0.00011 0.00016 0.00010 -0.00034 -0.00028 -0.00029 -0.00028 -0.00023 -0.00024 -0.00030 -0.00024 -0.00025 -0.00033 0.00011 0.00001 0.00001 0.00010 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00069 0.00011 0.00468 -0.00472 -0.00003 -0.00002 -0.00097 -0.00101 -0.00013 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00009 2.95687 2.78353 2.09021 2.09020 2.78353 2.09021 2.09020 2.33103 2.33103 2.03084 2.03084 1.95673 1.90218 1.90218 1.91851 1.91846 1.86330 1.95674 1.90218 1.90218 1.91851 1.91846 1.86330 3.13289 3.13280 3.14769 3.14634 3.13641 3.13641 3.14530 3.14525 3.14155 -1.01369 1.01368 -1.01369 1.11426 -3.14156 1.01368 -3.14156 -1.11420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000058 0.007898 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496539e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 4 5 6 2 3 7 8 4 9 10 5 6 11 12 1.5649 1.4729 1.1061 1.1061 1.4729 1.1061 1.1061 1.2335 1.2335 1.0747 1.0747 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 3 7 8 7 8 8 4 9 10 9 10 10 112.1114 108.986 108.986 109.9223 109.922 106.76 112.1103 108.9859 108.9859 109.9238 109.9221 106.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 2 3 4 1 2 3 3 4 5 6 3 4 5 5 6 11 12 5 6 11 10 8 10 8 10 8 10 -1 -1 -1 -1 -2 -2 -2 179.4615 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4898 180.0814 180.5419 179.705 179.7042 180.2681 D1 D2 D3 D4 D5 D6 D7 D8 3 3 3 7 7 7 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 9 10 4 9 10 4 9 180.0053 -58.0731 58.0859 -58.0742 63.8473 -179.9936 58.0853 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.528425 0.000000 1.471479 2.489602 0.000000 2.489727 1.471545 3.793601 0.000000 2.672045 3.544812 1.200568 4.928722 0.000000 3.544934 2.672082 4.928721 1.200540 6.088990 0.000000 1.097283 2.161952 2.106363 2.735512 3.206115 3.604848 0.000000 1.097179 2.162018 2.105942 2.730832 3.205575 3.598262 1.757206 0.000000 2.161954 1.097180 2.735367 2.106355 3.604653 3.206128 2.514406 3.069180 0.000000 2.162051 1.097264 2.730795 2.105924 3.598248 3.205470 3.069269 2.518447 1.757205 0.000000 3.736965 4.541554 2.265489 5.957048 1.064920 7.129295 4.227814 4.227198 4.504874 4.497638 0.000000 4.541762 3.737039 5.957131 2.265497 7.129375 1.064957 4.505154 4.497776 4.227828 4.227124 8.176013 0.000000 25.9040903 1.4455811 1.3926629 -9.89740 -0.75564 -0.69670 -0.66125 -0.60279 -0.48492 -0.47707 -0.43876 -0.43384 -0.39456 -0.36396 -0.34642 -0.25400 -0.24273 -0.24235 -0.23946 0.00461 0.00900 0.02133 0.02956 0.10539 0.10745 0.10786 0.11293 0.13122 0.15834 0.16800 0.20284 0.22576 0.23079 0.24183 0.24710 0.25722 0.26557 0.27387 0.28773 0.33065 0.36207 0.39666 0.41390 0.42395 0.47299 0.47719 0.47990 0.48288 0.57506 0.57998 0.67758 0.83459 0.87856 0.88114 0.90828 0.95746 0.96818 0.97287 1.05076 1.16593 1.25327 1.29407 1.35678 1.36969 22.32618 22.42930 22.61664 22.65168 22.77344 22.78053 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 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 -9.92976 -9.92966 -9.91084 -9.91082 -9.89741 -9.89740 -0.75564 -0.69670 -0.66125 -0.60279 -0.48492 -0.47707 -0.43876 -0.43384 -0.39456 -0.36396 -0.34642 -0.25400 -0.24273 -0.24235 -0.23946 0.00461 0.00900 0.02133 0.02956 0.10539 0.10745 0.10786 0.11293 0.13122 0.15834 0.16800 0.20284 0.22576 0.23079 0.24183 0.24710 0.25722 0.26557 0.27387 0.28773 0.33065 0.36207 0.39666 0.41390 0.42395 0.47299 0.47719 0.47990 0.48288 0.57506 0.57998 0.67758 0.83459 0.87856 0.88114 0.90828 0.95746 0.96818 0.97287 1.05076 1.16593 1.25327 1.29407 1.35678 1.36969 22.32618 22.42930 22.61664 22.65168 22.77344 22.78053 0.42349 0.42566 -0.00218 -0.00148 0.00030 0.00025 -0.08405 0.03399 0.03949 0.07098 0.02208 -0.01280 0.00169 0.00002 0.00957 -0.00228 -0.00003 -0.01253 -0.00004 -0.00008 0.01070 0.02382 -0.00013 -0.02949 -0.00019 0.03577 0.03566 0.02505 -0.04484 0.02836 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17421 0.81425 0.73065 0.63597 0.84319 0.90291 0.96098 0.07530 0.12508 0.23159 1.17421 0.81425 0.73065 0.63598 0.84316 0.90291 0.96099 0.07531 0.12509 0.23158 1.17456 0.81394 0.75951 0.25574 0.94646 0.81141 0.79395 -0.06952 0.13641 0.15301 1.17456 0.81394 0.75950 0.25577 0.94647 0.81140 0.79395 -0.06955 0.13643 0.15301 1.17449 0.81408 0.73570 0.54365 0.97068 0.81149 0.80591 0.16028 0.24118 0.24553 1.17449 0.81408 0.73570 0.54367 0.97070 0.81148 0.80592 0.16026 0.24117 0.24552 0.51030 0.24164 0.51032 0.24157 0.51034 0.24155 0.51028 0.24164 0.50394 0.21963 0.50393 0.21967 0.0001 0.0001 -0.0033 0.0033 -31.1849 -35.4934 -36.6351 -2.7800 -0.0004 -0.0001 3.2529 -1.0556 -2.1973 -2.7800 -0.0004 -0.0001 0.0073 -0.0005 -0.0382 -0.0009 0.0047 0.1699 0.0006 -0.0002 0.0004 -0.0376 -695.4912 -90.9741 -51.6925 -68.8647 -0.0124 6.5822 -0.0018 -0.0063 -0.0001 -191.7216 -196.3438 -20.9670 0.0002 -0.0022 3.0240 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.564883 0.000000 1.472926 2.520632 0.000000 2.520616 1.472927 3.820636 0.000000 2.706399 3.595149 1.233508 4.980192 0.000000 3.595354 2.706403 4.980350 1.233508 6.168633 0.000000 1.106084 2.190554 2.122076 2.755475 3.256056 3.636255 0.000000 1.106083 2.190553 2.122071 2.755559 3.255999 3.636453 1.775506 0.000000 2.190553 1.106085 2.755486 2.122096 3.636029 3.255921 2.538275 3.097584 0.000000 2.190552 1.106083 2.755583 2.122073 3.636120 3.255984 3.097584 2.538185 1.775503 0.000000 3.781063 4.597675 2.308174 6.015110 1.074669 7.216819 4.289153 4.288183 4.540800 4.540042 0.000000 4.600468 3.781063 6.017261 2.308149 7.218494 1.074668 4.543909 4.544698 4.287225 4.287894 8.273262 0.000000 24.8176360 1.4133960 1.3601064 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1141 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.96D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.642254535988 -231.692488396200 -0.050233860212 -231.750208029573 -0.057719633373 -231.748139130934 0.002068898639 -231.753814889636 -0.005675758702 -231.754010972672 -0.000196083036 -231.754011706807 -0.000000734135 -231.753892516137 0.000119190670 -231.753892556856 -0.000000040719 -231.753892532910 0.000000023946 -231.753892564133 -0.000000031222 -231.753892564296 -0.000000000163 -231.753892564357 -0.000000000062 -231.753892564365 -0.000000000007 -231.753892564 14 2.307415893012e+02 -8.936943950641e+02 2.530778049657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30467040e-05 4.91096138e-05 -1.30758231e-03 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 6 6 1 1 1 1 1 1 -0.012157396 -0.006070108 -0.000014610 0.012210287 0.006062806 0.000102503 0.061666302 -0.019794376 -0.000228821 -0.061773177 0.019807763 -0.000237816 -0.058028293 0.018028644 0.000168034 0.058124434 -0.018046955 0.000165438 0.001436297 -0.003118762 -0.004631923 0.001482716 -0.003148446 0.004681969 -0.001450745 0.003150633 -0.004683351 -0.001481106 0.003121936 0.004637429 -0.006505235 0.001957741 0.000018629 0.006475915 -0.001950876 0.000022520 0.061773177 0.021341492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -231.758887399141 -231.758897722145 -0.000010323005 -231.758897727657 -0.000000005512 -231.758897789695 -0.000000062038 -231.758897814564 -0.000000024869 -231.758897817581 -0.000000003017 -231.758897817670 -0.000000000089 -231.758897817719 -0.000000000049 -231.758897817721 -0.000000000002 -231.758897818 9 2.303560624202e+02 -8.886186505393e+02 2.507576402988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 -9.935475 -9.935401 -9.918070 -9.918048 -9.905066 -9.905053 -0.750613 -0.692378 -0.654547 -0.602691 -0.485087 -0.477974 -0.436623 -0.430923 -0.393354 -0.364102 -0.348175 -0.250653 -0.239710 -0.238570 -0.234868 -0.007860 -0.000396 0.013251 0.018833 0.097823 0.101760 0.104641 0.105279 0.129196 0.156292 0.167163 0.197772 0.218687 0.229236 0.233776 0.243640 0.258739 0.269656 0.275596 0.282657 0.324091 0.359300 0.389953 0.405396 0.407139 0.467368 0.473981 0.474737 0.476218 0.569000 0.571442 0.666769 0.826161 0.841379 0.849599 0.897963 0.944609 0.959979 0.961803 1.049003 1.146836 1.245892 1.278374 1.321147 1.346887 22.315065 22.417250 22.614756 22.635734 22.749740 22.755957 15.958352 15.957408 15.952746 15.954425 15.955559 15.955915 1.460554 1.751002 1.771369 1.551981 1.209085 1.302714 1.202588 0.901463 1.414016 1.205123 1.048133 1.159668 1.120170 1.157419 1.188342 1.383412 1.236637 1.349947 1.367882 1.368845 1.342495 0.970480 1.094982 0.752596 1.270280 0.980525 1.479360 1.996862 0.816102 1.680552 0.855854 1.048762 1.203049 1.220150 1.781217 1.649517 1.370998 1.622521 2.205426 1.683488 1.790210 0.974237 1.737265 1.613261 1.549926 1.544200 1.985728 2.799131 3.514978 3.303464 3.061579 3.267328 3.175673 3.117479 2.448838 2.731812 2.672796 3.017778 3.469581 3.059070 57.378551 57.366173 57.396328 57.372561 57.438082 57.439087 2.303560624202D+02 PT212.600S Sat Jun 3 12:36:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.494128 -0.494115 0.224532 0.224510 -0.503002 -0.502986 0.248058 0.248119 0.248103 0.248077 0.276425 0.276407 0.00000 -9.90505 -0.75061 -0.69238 -0.65455 -0.60269 -0.48509 -0.47797 -0.43662 -0.43092 -0.39335 -0.36410 -0.34818 -0.25065 -0.23971 -0.23857 -0.23487 -0.00786 -0.00040 0.01325 0.01883 0.09782 0.10176 0.10464 0.10528 0.12920 0.15629 0.16716 0.19777 0.21869 0.22924 0.23378 0.24364 0.25874 0.26966 0.27560 0.28266 0.32409 0.35930 0.38995 0.40540 0.40714 0.46737 0.47398 0.47474 0.47622 0.56900 0.57144 0.66677 0.82616 0.84138 0.84960 0.89796 0.94461 0.95998 0.96180 1.04900 1.14684 1.24589 1.27837 1.32115 1.34689 22.31507 22.41725 22.61476 22.63573 22.74974 22.75596 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 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 -9.93547 -9.93540 -9.91807 -9.91805 -9.90507 -9.90505 -0.75061 -0.69238 -0.65455 -0.60269 -0.48509 -0.47797 -0.43662 -0.43092 -0.39335 -0.36410 -0.34818 -0.25065 -0.23971 -0.23857 -0.23487 -0.00786 -0.00040 0.01325 0.01883 0.09782 0.10176 0.10464 0.10528 0.12920 0.15629 0.16716 0.19777 0.21869 0.22924 0.23378 0.24364 0.25874 0.26966 0.27560 0.28266 0.32409 0.35930 0.38995 0.40540 0.40714 0.46737 0.47398 0.47474 0.47622 0.56900 0.57144 0.66677 0.82616 0.84138 0.84960 0.89796 0.94461 0.95998 0.96180 1.04900 1.14684 1.24589 1.27837 1.32115 1.34689 22.31507 22.41725 22.61476 22.63573 22.74974 22.75596 0.37475 0.46917 0.00157 -0.00234 -0.00004 0.00037 -0.08341 0.03703 0.03902 -0.06967 0.02325 0.01378 0.00203 0.00000 -0.00962 -0.00068 0.00000 -0.01276 -0.00001 0.00001 -0.01063 0.02477 -0.00006 -0.02807 0.00003 0.02242 -0.01241 0.04669 -0.05303 0.02733 0.00002 -0.01981 -0.01824 -0.02408 0.01082 0.00016 0.00232 0.00000 0.01343 -0.00004 -0.01033 -0.03677 -0.00002 -0.00221 0.05368 0.00014 -0.00249 -0.00608 0.02153 -0.00051 -0.00682 0.00513 -0.01044 -0.00767 0.00269 -0.00615 0.10124 -0.02873 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0.47725 1.47909 -0.08360 -1.24686 0.12705 -1.59131 2.23994 0.88444 -0.43436 -0.05495 -0.45434 -0.11202 0.08523 -0.03805 0.07464 0.05179 -0.00694 -0.00009 -0.00005 0.00028 -0.00073 -0.00008 0.00002 0.01309 -0.04343 0.06482 -0.06207 -0.16000 -0.19921 0.13517 -0.00021 -0.07038 -0.03083 -0.00005 -0.00476 -0.00001 0.00001 -0.00307 0.00707 -0.00055 -0.01299 0.00064 0.11796 -0.12622 -0.03642 -0.00741 0.08530 -0.00002 0.00248 -0.05873 0.04541 -0.17784 -0.00256 -0.11733 0.00001 -0.07026 0.00011 -0.01113 0.02706 0.00026 -0.01249 0.00289 -0.00021 -0.00141 0.00191 -0.00640 0.00031 -0.00880 0.06423 0.19484 -0.36656 0.27346 0.12077 -0.08750 0.35171 0.10163 -0.37579 0.00010 -0.00037 0.53472 0.79979 0.83816 -0.59115 0.02956 0.02191 -0.00814 -0.00429 0.01833 0.01744 -0.00110 -0.00068 -0.00147 0.00425 0.00037 0.00058 0.00686 -0.01552 0.00173 -0.00347 -0.06357 -0.09279 0.08483 -0.00014 -0.06376 -0.01791 -0.00009 -0.00668 0.00007 -0.00004 -0.00297 0.01820 -0.00170 -0.07467 0.00216 0.47933 -0.59551 -0.21888 -0.26006 0.39948 -0.00012 0.01499 -0.64749 0.35289 -1.37226 -0.01857 -1.45877 -0.00027 -0.18753 0.00011 -0.37698 0.74160 -0.00074 0.60849 -0.17472 0.00164 -0.17475 0.53190 -1.88210 0.03735 1.36749 1.86771 0.87667 0.85401 -1.47115 -1.21704 0.36267 -1.15586 0.22869 0.95605 0.00094 -0.00151 -0.41374 -1.67438 -2.56007 1.80785 -0.10906 -0.07546 0.11352 0.05512 -0.10091 -0.08180 -0.00010 0.00003 -0.00062 -0.00048 0.00006 -0.00006 0.01310 0.04344 0.06482 0.06204 0.16054 -0.19869 -0.13536 0.00017 -0.07020 -0.03097 -0.00003 0.00473 0.00000 -0.00001 -0.00300 -0.00519 -0.00036 -0.01518 -0.00042 -0.11753 -0.12408 0.04143 -0.01359 -0.08546 -0.00001 0.00251 0.06013 -0.04739 -0.17750 -0.00286 0.11655 -0.00001 -0.07032 0.00015 -0.01103 -0.02686 -0.00017 -0.01145 -0.00214 -0.00015 0.00153 0.00185 -0.00635 0.00005 -0.04186 -0.04864 0.19539 0.36514 0.27762 -0.11518 0.08725 0.35136 0.09844 0.37696 -0.00003 -0.00007 0.53952 -0.79093 0.85287 0.57735 0.02957 -0.02188 -0.00816 0.00424 0.01837 -0.01738 -0.00121 0.00041 0.00345 0.00288 0.00029 0.00062 0.00683 0.01553 0.00160 0.00360 0.06384 -0.09266 -0.08489 0.00012 -0.06387 -0.01820 -0.00006 0.00643 0.00005 0.00003 -0.00332 -0.01278 -0.00114 -0.08234 -0.00144 -0.47139 -0.58443 0.22076 -0.29241 -0.39735 0.00003 0.01467 0.65579 -0.36632 -1.36820 -0.02282 1.45663 0.00006 -0.18653 0.00039 -0.37566 -0.74581 -0.00028 0.60523 0.17003 0.00230 -0.02389 0.53654 -1.90068 0.04423 0.13195 -2.29849 0.87865 -0.84744 -1.50113 1.18193 -0.36337 -1.15269 0.23520 -0.95418 -0.00081 -0.00119 -0.42310 1.65663 -2.59776 -1.76393 -0.10907 0.07539 0.11354 -0.05452 -0.10095 0.08152 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.17425 0.81426 0.72910 0.65100 0.83567 0.89274 0.95649 0.07373 0.12834 0.22990 1.17425 0.81426 0.72911 0.65093 0.83569 0.89272 0.95649 0.07349 0.12837 0.22988 1.17459 0.81402 0.76148 0.28231 0.93378 0.80436 0.78590 -0.07362 0.14412 0.16178 1.17459 0.81402 0.76148 0.28245 0.93410 0.80403 0.78591 -0.07417 0.14468 0.16179 1.17453 0.81414 0.73918 0.55354 0.95536 0.80226 0.79750 0.15778 0.24651 0.25420 1.17453 0.81414 0.73918 0.55358 0.95570 0.80191 0.79749 0.15752 0.24655 0.25418 0.50640 0.24708 0.50639 0.24712 0.50639 0.24714 0.50640 0.24712 0.49882 0.22507 0.49881 0.22519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.485498 -0.485186 0.211285 0.211116 -0.494989 -0.494786 0.246518 0.246483 0.246467 0.246483 0.276110 0.275998 0.00000 1.33405192e-03 3.92449227e-03 4.03875639e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0034 0.0100 0.0010 0.0106 -31.1261 -35.7287 -36.9456 -3.0532 -0.0197 0.0020 3.4741 -1.1286 -2.3455 -3.0532 -0.0197 0.0020 0.1999 0.0695 0.0755 -0.0406 0.1958 0.0354 0.0074 0.0206 0.0243 0.0005 -704.3077 -94.2151 -52.7932 -75.7168 -0.3828 6.1907 0.0003 -0.1171 -0.0008 -197.6012 -202.9758 -21.5255 0.0285 -0.0431 2.9781 0 -231.7588978 4.156E-9 4.918E-5 2.5828712,-0.8390496,-1.7438216,-2.2699877,-0.0146249,0.0014869 C01 [X(C6H6)] 0.0013341 0.0039245 0.0004039 @ 0.000009287 -0.000015084 -0.000026785 -0.000055624 -0.000075724 0.000020496 -0.000001165 -0.000001180 0.000004200 -0.000002562 0.000016455 -0.000008704 0.000043844 0.000132214 0.000076098 0.000039279 0.000146397 -0.000047496 0.000014367 -0.000003495 -0.000008292 0.000005143 -0.000001991 0.000008791 0.000007370 -0.000002980 -0.000012168 -0.000003080 0.000000782 0.000012196 -0.000042557 -0.000102007 -0.000053510 -0.000014302 -0.000093386 0.000035172 72.0642 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000069402 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6106.inp" -scrdir="/scratch/" chk=000069402-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 000069402 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000145 0.000050 0.006833 0.001879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.501044e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.7460410073 72 168 72 21 21 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; 0.000000 1.564883 0.000000 1.472927 2.520632 0.000000 2.520617 1.472928 3.820637 0.000000 2.706399 3.595149 1.233508 4.980193 0.000000 3.595355 2.706404 4.980350 1.233508 6.168633 0.000000 1.106084 2.190554 2.122076 2.755475 3.256056 3.636256 0.000000 1.106082 2.190553 2.122072 2.755559 3.256000 3.636453 1.775505 0.000000 2.190554 1.106085 2.755487 2.122096 3.636030 3.255921 2.538276 3.097584 0.000000 2.190552 1.106082 2.755584 2.122074 3.636120 3.255984 3.097584 2.538185 1.775503 0.000000 3.781062 4.597675 2.308173 6.015111 1.074669 7.216819 4.289153 4.288183 4.540801 4.540043 0.000000 4.600468 3.781064 6.017261 2.308148 7.218494 1.074668 4.543909 4.544698 4.287225 4.287893 8.273262 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:12CCC2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s5;s6;/rC:;;;;;;;;;;;; 24.8176223 1.4133959 1.3601062 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= 1176 NPrTT= 6030 LenC2= 1141 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.96D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -231.659734400512 -231.703700212158 -0.043965811647 -231.752055383771 -0.048355171613 -231.672233452173 0.079821931598 -231.748068634125 -0.075835181952 -231.758887614495 -0.010818980369 -231.758977776047 -0.000090161553 -231.758901904857 0.000075871191 -231.758901929226 -0.000000024369 -231.758901916705 0.000000012521 -231.758901955805 -0.000000039100 -231.758901956049 -0.000000000245 -231.758901956078 -0.000000000028 -231.758901956100 -0.000000000022 -231.758901956 14 2.303560512825e+02 -8.886186180485e+02 2.507576238026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4354829. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.75D-15 2.56D-09 XBig12= 1.68D+02 7.79D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.75D-15 2.56D-09 XBig12= 9.30D+01 2.24D+00. 36 vectors produced by pass 2 Test12= 2.75D-15 2.56D-09 XBig12= 1.21D+00 2.57D-01. 36 vectors produced by pass 3 Test12= 2.75D-15 2.56D-09 XBig12= 2.13D-04 2.71D-03. 20 vectors produced by pass 4 Test12= 2.75D-15 2.56D-09 XBig12= 9.78D-08 5.92D-05. 3 vectors produced by pass 5 Test12= 2.75D-15 2.56D-09 XBig12= 6.07D-12 4.68D-07. 1 vectors produced by pass 6 Test12= 2.75D-15 2.56D-09 XBig12= 3.11D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 168 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.093 -12.361 40.356 -0.009 0.003 33.727 185.267 -37.573 62.966 -0.037 0.013 49.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120.900S Sat Jun 3 12:37:47 2017 -9.93548 -9.93540 -9.91807 -9.91805 -9.90507 -9.90505 -0.75061 -0.69238 -0.65455 -0.60269 -0.48509 -0.47797 -0.43662 -0.43092 -0.39335 -0.36410 -0.34818 -0.25065 -0.23971 -0.23857 -0.23487 -0.00786 -0.00040 0.01325 0.01883 0.09782 0.10176 0.10464 0.10528 0.12920 0.15629 0.16716 0.19777 0.21869 0.22923 0.23378 0.24364 0.25874 0.26966 0.27560 0.28266 0.32409 0.35930 0.38995 0.40539 0.40714 0.46737 0.47398 0.47474 0.47622 0.56900 0.57144 0.66677 0.82616 0.84138 0.84960 0.89796 0.94461 0.95998 0.96180 1.04900 1.14684 1.24589 1.27837 1.32115 1.34689 22.31506 22.41725 22.61475 22.63573 22.74974 22.75596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.485503 -0.485190 0.211286 0.211117 -0.494989 -0.494786 0.246520 0.246485 0.246468 0.246484 0.276110 0.275998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.007502 0.007762 0.211286 0.211117 -0.218879 -0.218788 0.00000 -1.27755422e-03 -3.94242762e-03 4.02587327e-04 1.00092811e+02 -1.23613468e+01 4.03561918e+01 -9.39523647e-03 3.22961750e-03 3.37273220e+01 -5.6925 -0.0006 -0.0005 -0.0004 5.1774 30.6970 74.5321 115.7553 201.9001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.5320 115.7553 201.8992 309.9476 351.3666 472.1956 473.3912 637.6351 638.5914 647.7391 649.4968 761.0970 939.8626 949.5310 1010.2062 1023.5091 1172.0262 1266.8224 1276.6867 1333.5071 1460.2907 1466.1248 2140.9910 2144.1464 2993.7991 3002.7284 3040.2542 3064.5644 3425.5740 3426.0858 3.3606 3.7458 4.5382 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