Gaussian 09 GINC-KIMIK2066 CBGUSER 000136709 EM64L-G09RevD.01 10-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 72.0642 0 1 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22902.inp" -scrdir="/scratch/" chk=000136709.chk nprocshared=4 mem=3GB #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 000136709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 1 1 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 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 R12 R13 1 1 1 2 2 2 3 4 4 5 5 5 5 2 3 4 7 8 9 6 10 11 6 12 13 14 1.5004 1.4271 1.3414 1.0953 1.0953 1.0953 1.2011 1.0853 1.0859 1.462 1.0941 1.0942 1.0942 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 1 1 1 7 7 8 1 1 10 6 6 6 12 12 13 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 3 4 4 7 8 9 8 9 9 10 11 11 12 13 14 13 14 14 118.9272 121.7645 119.3083 112.1518 110.403 110.4051 107.6715 107.6689 108.4053 121.2286 121.8072 116.9642 110.8394 110.8373 110.8363 108.0736 108.0742 108.065 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 1 3 1 3 3 6 3 6 6 5 6 5 11 11 11 11 -1 -1 -2 -2 180.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9995 180.015 180.0259 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 3 3 4 4 4 2 2 2 4 4 4 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 4 4 4 4 7 8 9 7 8 9 12 13 14 12 13 14 10 11 10 11 179.9919 59.9179 -59.9361 0.0056 -120.0683 120.0777 -146.2573 -26.2482 93.6807 33.7443 153.7533 -86.3178 -0.0062 179.9938 -179.9924 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 61 100 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 6936 LenC2= 1345 LenP2D= 5088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.90D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00761 0.00989 0.01300 0.02863 0.02864 0.03802 0.03960 0.05297 0.07081 0.07196 0.07273 0.10920 0.13942 0.15802 0.16000 0.16000 0.16000 0.16010 0.16066 0.16664 0.20192 0.25004 0.31897 0.34016 0.34213 0.34254 0.34293 0.34350 0.34424 0.35328 0.35430 0.36770 0.41841 0.59651 0.99453 RFO step: Lambda=-3.93292509D-07. 1 2 3 0.00119119 0.00000103 0.00000000 0.00000271 0.00000254 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.88048 2.72319 2.58405 2.08502 2.09014 2.09013 2.34033 2.07083 2.06906 2.77761 2.08968 2.08961 2.09079 2.02814 2.13026 2.12479 1.93900 1.93261 1.93254 1.89521 1.89525 1.86719 2.11311 2.12008 2.04999 1.94068 1.94143 1.93926 1.88268 1.87779 1.87919 3.19935 3.12412 3.14241 3.14291 -3.14156 1.03412 -1.03404 -0.00021 -2.10772 2.10730 -2.54908 -0.45033 1.63792 0.59351 2.69226 -1.50268 0.00014 -3.14139 3.14147 -0.00006 0.00013 0.00000 -0.00004 -0.00005 -0.00006 -0.00006 -0.00045 -0.00004 -0.00003 -0.00002 -0.00006 -0.00006 -0.00007 -0.00010 -0.00002 0.00012 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00016 -0.00023 -0.00024 -0.00020 -0.00020 -0.00049 -0.00023 -0.00018 -0.00013 -0.00019 -0.00021 -0.00018 -0.00047 -0.00004 0.00051 0.00021 -0.00017 -0.00017 -0.00003 -0.00003 0.00020 -0.00011 0.00000 0.00011 0.00004 0.00001 0.00006 -0.00011 0.00000 -0.00001 -0.00081 0.00051 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00054 0.00044 0.00044 0.00050 0.00040 0.00041 -0.00001 -0.00001 -0.00001 0.00000 0.00029 0.00012 0.00008 0.00010 0.00001 0.00001 -0.00002 0.00008 0.00010 0.00003 0.00001 0.00004 -0.00005 -0.00018 -0.00005 0.00023 0.00012 -0.00008 -0.00008 -0.00019 -0.00019 0.00043 0.00004 0.00023 -0.00027 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00004 0.00049 -0.00015 0.00009 0.00046 -0.00004 0.00018 -0.00025 -0.00001 0.00021 -0.00022 0.00175 0.00186 0.00177 0.00188 0.00199 0.00190 0.00002 -0.00001 0.00005 0.00002 0.00055 -0.00003 -0.00015 -0.00014 -0.00019 -0.00019 -0.00051 -0.00015 -0.00009 -0.00010 -0.00018 -0.00017 -0.00023 -0.00065 -0.00009 0.00074 0.00033 -0.00026 -0.00025 -0.00022 -0.00022 0.00063 -0.00007 0.00023 -0.00016 0.00003 0.00001 0.00001 -0.00009 0.00002 0.00002 -0.00032 0.00036 0.00008 0.00038 -0.00005 0.00018 -0.00027 -0.00001 0.00022 -0.00024 0.00230 0.00229 0.00221 0.00239 0.00239 0.00231 0.00001 -0.00001 0.00004 0.00003 2.88103 2.72316 2.58390 2.08487 2.08995 2.08994 2.33983 2.07068 2.06897 2.77751 2.08950 2.08944 2.09056 2.02749 2.13017 2.12553 1.93933 1.93235 1.93229 1.89499 1.89503 1.86782 2.11304 2.12032 2.04983 1.94072 1.94143 1.93927 1.88259 1.87781 1.87921 3.19903 3.12448 3.14248 3.14329 3.14158 1.03430 -1.03431 -0.00022 -2.10750 2.10707 -2.54678 -0.44803 1.64014 0.59590 2.69465 -1.50037 0.00015 -3.14140 3.14152 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000075 0.003663 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.472993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 2 3 4 4 5 5 5 5 2 3 4 7 8 9 6 10 11 6 12 13 14 1.5243 1.4411 1.3674 1.1033 1.1061 1.1061 1.2385 1.0958 1.0949 1.4698 1.1058 1.1058 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A16 A17 A18 2 2 3 1 1 1 7 7 8 1 1 10 6 6 6 12 12 13 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 3 4 4 7 8 9 8 9 9 10 11 11 12 13 14 13 14 14 116.2036 122.055 121.7414 111.0963 110.7302 110.7263 108.5875 108.5899 106.9821 121.0723 121.4718 117.4559 111.1929 111.2355 111.1115 107.8696 107.5896 107.6697 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 1 3 1 3 6 3 6 5 6 11 11 11 -1 -1 -2 183.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9988 180.0466 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 3 4 4 4 2 2 2 4 4 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 4 4 4 7 8 9 7 8 9 12 13 14 12 13 14 10 11 10 180.0021 59.2508 -59.2461 -0.0122 -120.7635 120.7396 -146.0515 -25.8018 93.8461 34.0054 154.2551 -86.097 0.0081 -179.9882 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.500400 0.000000 1.427146 2.521790 0.000000 1.341412 2.483873 2.389635 0.000000 4.090288 4.988182 2.663155 4.892248 0.000000 2.628278 3.599637 1.201141 3.489066 1.462014 0.000000 2.165715 1.095337 3.450090 2.622596 6.018516 4.595172 0.000000 2.143963 1.095255 2.818960 3.198038 5.003954 3.728194 1.768528 0.000000 2.143986 1.095251 2.819115 3.198111 5.003845 3.728279 1.768495 1.776700 0.000000 2.118189 2.716267 3.390227 1.085272 5.957814 4.534639 2.391140 3.471945 3.471993 0.000000 2.124623 3.484654 2.632074 1.085894 4.731203 3.484674 3.707630 4.126808 4.126917 1.850869 0.000000 4.596222 5.663613 3.219129 5.182799 1.094063 2.114835 6.637367 5.657353 5.832799 6.262236 4.825464 0.000000 4.593353 5.234006 3.219161 5.563945 1.094173 2.114893 6.309478 5.047051 5.203777 6.589389 5.545430 1.771145 0.000000 4.594629 5.476871 3.219017 5.354900 1.094211 2.114910 6.493588 5.642291 5.311092 6.409055 5.156998 1.771182 1.771169 0.000000 8.9989269 1.7478786 1.4909896 -9.88353 -0.74377 -0.70101 -0.63521 -0.61979 -0.52890 -0.43083 -0.40716 -0.39066 -0.38415 -0.37952 -0.37242 -0.33364 -0.31532 -0.27115 -0.22610 -0.19788 -0.03925 0.03456 0.08633 0.08660 0.12025 0.12796 0.14178 0.14927 0.17023 0.18426 0.18741 0.19548 0.20571 0.21987 0.22279 0.24103 0.25075 0.26338 0.27219 0.30313 0.32259 0.32389 0.33666 0.36654 0.36920 0.41348 0.45962 0.49830 0.55672 0.56470 0.60036 0.60581 0.68029 0.69390 0.87632 0.90043 0.94067 0.96390 1.03722 1.05025 1.05343 1.06129 1.08271 1.14313 1.20164 1.23006 1.24371 1.29357 22.31397 22.54920 22.62364 22.63433 22.72079 22.86223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.92201 -9.91038 -9.89884 -9.88917 -9.88641 -9.88353 -0.74377 -0.70101 -0.63521 -0.61979 -0.52890 -0.43083 -0.40716 -0.39066 -0.38415 -0.37952 -0.37242 -0.33364 -0.31532 -0.27115 -0.22610 -0.19788 -0.03925 0.03456 0.08633 0.08660 0.12025 0.12796 0.14178 0.14927 0.17023 0.18426 0.18741 0.19548 0.20571 0.21987 0.22279 0.24103 0.25075 0.26338 0.27219 0.30313 0.32259 0.32389 0.33666 0.36654 0.36920 0.41348 0.45962 0.49830 0.55672 0.56470 0.60036 0.60581 0.68029 0.69390 0.87632 0.90043 0.94067 0.96390 1.03722 1.05025 1.05343 1.06129 1.08271 1.14313 1.20164 1.23006 1.24371 1.29357 22.31397 22.54920 22.62364 22.63433 22.72079 22.86223 0.60037 0.00035 0.00014 -0.00251 -0.00113 -0.00480 -0.09784 0.03396 0.00389 -0.01909 0.05723 0.04285 -0.00114 -0.00008 0.00001 -0.00042 0.00000 -0.01005 -0.00767 0.00000 -0.00019 0.00000 -0.00002 0.00663 0.00074 0.00599 -0.02391 0.05088 0.01309 -0.02796 -0.02628 0.00598 0.02313 -0.00528 0.00018 -0.00001 0.02770 0.00001 0.00589 0.00003 0.01039 0.02832 0.02510 -0.00124 -0.01949 0.00104 0.04000 -0.05869 0.00028 -0.00392 0.00051 0.00925 0.05404 0.00603 -0.03128 0.04503 0.03435 -0.03503 -0.02303 0.01717 -0.07123 0.01375 0.03199 0.08200 0.00013 -0.02349 0.03619 0.02472 0.00948 -0.00521 -0.90595 0.66487 0.15383 0.12067 -1.34163 0.05263 0.43393 0.00030 0.00027 -0.00170 -0.00072 -0.00330 -0.12313 0.04262 0.00478 -0.02410 0.07288 0.05518 -0.00149 -0.00024 0.00001 -0.00047 0.00000 -0.01295 -0.00994 0.00000 -0.00028 0.00001 -0.00002 0.00856 0.00090 0.00714 -0.03441 0.06634 0.01704 -0.03477 -0.03471 0.00794 0.03104 -0.00719 0.00028 0.00290 0.03347 0.00001 0.00860 0.00011 0.01325 0.04167 0.03579 -0.00170 -0.02939 0.00138 0.05373 -0.07690 0.00038 -0.00200 0.00099 0.02000 0.07752 0.00252 -0.05398 0.07168 0.05226 -0.05944 -0.04189 0.02104 -0.11723 0.02340 0.05419 0.14282 0.00023 -0.04282 0.06031 0.04035 0.01352 -0.01024 0.98449 -0.73208 -0.17005 -0.13321 1.48903 -0.05834 0.02049 -0.00052 -0.00174 -0.00067 -0.00033 -0.00082 0.34565 -0.12029 -0.01604 0.07101 -0.21163 -0.16814 0.00278 0.00213 0.00000 0.00053 0.00000 0.03813 0.03027 -0.00002 0.00010 -0.00001 0.00004 -0.02414 -0.00193 -0.01203 0.18877 -0.15540 -0.03314 0.03170 0.09420 -0.02180 -0.09344 0.02449 -0.00151 -0.10465 0.01171 -0.00006 -0.04888 -0.00225 -0.02657 -0.23749 -0.19006 0.00747 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0.03647 0.00812 -0.14610 0.00801 0.05862 -0.00261 -0.00304 0.07496 -0.00873 -0.10248 0.18237 0.02985 -0.62440 -0.48388 -0.59996 -0.03561 0.16470 0.50689 -0.22872 -1.47902 -0.24591 -0.17974 1.53909 0.00113 0.21323 -0.01290 0.04376 0.51211 -0.14082 0.76232 -0.64535 0.44361 -0.34795 0.12580 -0.11212 -0.51916 0.21653 -0.55981 0.28732 -0.25321 -0.24606 0.33918 0.34833 -0.39072 -0.84568 -1.09981 0.27623 0.74820 0.17005 2.13808 -0.00748 -0.27723 -0.21177 -0.02247 -0.86499 -0.40096 0.49970 -0.23059 -0.10014 -0.05351 0.04541 -0.08776 -0.01988 -0.08841 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 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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|13 H 1S|2S|14 H 1S|2S 1.17438 0.81408 0.76492 0.31579 0.88825 0.93857 0.77772 -0.10222 -0.14217 0.19567 1.17418 0.81430 0.72756 0.72060 0.91714 0.89343 0.93365 0.20320 0.17660 0.23140 1.17443 0.81372 0.74635 0.32721 0.96504 0.81853 0.82172 0.01363 0.18419 0.19453 1.17440 0.81416 0.75144 0.61438 0.93942 0.93536 0.75839 0.25905 0.17005 0.28515 1.17414 0.81440 0.72916 0.69221 0.86350 0.94972 0.94878 0.14477 0.21606 0.21760 1.17449 0.81389 0.74964 0.28412 0.95569 0.81203 0.79541 -0.02790 0.22620 0.19294 0.51353 0.26182 0.51164 0.25384 0.51163 0.25377 0.51827 0.26114 0.51631 0.24615 0.50906 0.23959 0.50918 0.23984 0.50873 0.24042 0.6882 -0.4401 -0.0033 0.8169 -28.2926 -35.4933 -38.5084 0.6050 -0.0076 0.0010 5.8055 -1.3952 -4.4103 0.6050 -0.0076 0.0010 14.4224 4.9246 -0.8311 -0.3830 0.4236 -0.0175 3.9251 -1.7765 0.8295 0.0210 -774.4984 -196.0578 -54.1250 -8.2002 -0.0486 -7.6821 -0.1275 -2.8248 0.0445 -172.3763 -153.9839 -42.5412 0.1417 2.8068 3.0692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.524286 0.000000 1.441052 2.517921 0.000000 1.367421 2.530956 2.453528 0.000000 4.148152 4.975377 2.708197 5.034498 0.000000 2.678392 3.592477 1.238452 3.614151 1.469848 0.000000 2.179795 1.103343 3.454752 2.650322 6.026683 4.607906 0.000000 2.177233 1.106055 2.808451 3.258423 4.951955 3.691222 1.794076 0.000000 2.177180 1.106051 2.808355 3.258245 4.950856 3.690757 1.794100 1.778011 0.000000 2.148831 2.764657 3.453337 1.095837 6.097272 4.655702 2.419898 3.535709 3.535523 0.000000 2.152195 3.536319 2.712888 1.094899 4.926666 3.649880 3.743869 4.190818 4.190580 1.872449 0.000000 4.670338 5.678029 3.269004 5.350222 1.105813 2.135053 6.678110 5.630826 5.808309 6.436590 5.047909 0.000000 4.657005 5.210146 3.281361 5.704597 1.105776 2.135552 6.300495 4.979176 5.136080 6.719039 5.740433 1.787732 0.000000 4.662252 5.475193 3.272877 5.506141 1.106397 2.134492 6.512415 5.603771 5.265762 6.559373 5.360709 1.785047 1.785931 0.000000 8.6514747 1.7043993 1.4500150 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 6936 LenC2= 1345 LenP2D= 5063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.98D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.869343639708 -232.928603591432 -0.059259951724 -233.008185368582 -0.079581777150 -232.911590849154 0.096594519428 -233.007935825918 -0.096344976764 -233.019677141816 -0.011741315898 -233.019712200907 -0.000035059091 -233.019717221829 -0.000005020922 -233.019771963515 -0.000054741685 -233.019771973491 -0.000000009976 -233.019772026407 -0.000000052916 -233.019772050338 -0.000000023931 -233.019772055917 -0.000000005580 -233.019772056674 -0.000000000757 -233.019772056686 -0.000000000011 -233.019772056684 0.000000000001 -233.019772057 16 2.320482319796e+02 -9.314383643046e+02 2.707938575414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70768314e-01 -1.73159120e-01 -1.31659642e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006589422 -0.007038993 0.000021251 -0.002123473 -0.005248489 -0.000008149 -0.061232584 -0.003008933 0.000012442 -0.012931288 0.020720441 -0.000016670 -0.004013227 0.000116108 0.000527355 0.067769119 -0.002719041 -0.000053250 -0.004847873 0.002780077 0.000004420 0.002424791 -0.005831802 0.004096480 0.002431827 -0.005831924 -0.004095468 -0.007576370 0.000832342 0.000002851 0.003056095 0.005300037 -0.000005894 0.003628776 0.005447701 0.003424891 0.003263963 -0.005934208 0.002701001 0.003560822 0.000416687 -0.006611261 0.067769119 0.015040370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -233.024584519849 -233.024639530235 -0.000055010386 -233.024636196445 0.000003333790 -233.024640461833 -0.000004265388 -233.024640865709 -0.000000403877 -233.024640868377 -0.000000002668 -233.024640873866 -0.000000005489 -233.024640873985 -0.000000000119 -233.024640873987 -0.000000000002 -233.024640874 9 2.316476542521e+02 -9.254736710240e+02 2.680415341619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.929323 -9.916570 -9.907586 -9.898258 -9.890963 -9.890563 -0.736550 -0.697556 -0.629800 -0.616828 -0.527937 -0.429527 -0.407346 -0.387745 -0.382029 -0.378143 -0.367279 -0.334654 -0.317337 -0.267061 -0.222425 -0.196456 -0.046583 0.022039 0.075332 0.081830 0.116273 0.122915 0.135412 0.146133 0.170727 0.178788 0.184025 0.190238 0.199708 0.214759 0.215918 0.241314 0.251068 0.263700 0.267017 0.298501 0.315177 0.326598 0.334302 0.361630 0.368119 0.399287 0.456505 0.485351 0.549802 0.552263 0.568229 0.600524 0.669197 0.693730 0.865270 0.892758 0.921214 0.938481 1.034329 1.039495 1.044712 1.054570 1.069649 1.137268 1.180650 1.209659 1.233765 1.278921 22.306562 22.542922 22.614057 22.624169 22.697059 22.832094 15.957788 15.957222 15.953234 15.953039 15.956359 15.956016 1.561076 1.536258 1.619570 1.452248 1.489510 1.263609 1.276191 1.069588 0.949504 1.032934 0.935062 1.194184 1.214688 1.091465 1.223143 1.181139 1.332250 1.456055 1.434791 1.061585 1.019002 1.134064 1.146230 1.038409 1.078596 0.973131 1.142867 1.131531 1.081668 1.190560 1.290484 1.301846 1.137521 1.357651 1.492236 0.982669 1.512398 1.263909 1.459393 1.459813 1.731756 2.188922 1.510939 1.651923 2.448631 1.604567 3.276395 1.620696 1.879914 1.779784 3.141701 3.137285 3.605543 3.310794 2.725839 2.528409 2.553092 2.888457 2.520027 2.693867 3.445864 2.598009 2.644447 2.753603 57.390575 57.393771 57.390691 57.380573 57.388571 57.442339 2.316476542521D+02 PT163.800S 2017-07-10T16:37:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.375001 -0.792073 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-0.02986 0.05364 -0.00421 0.04714 -0.00373 -0.01392 -0.05209 0.02680 -0.00417 0.01333 0.00291 -0.04174 0.01383 -0.05531 0.06969 -0.03934 -0.02939 0.10512 0.04461 -0.15189 0.16361 0.24533 -0.06121 0.09492 -0.27235 -1.14328 0.25058 0.15275 -0.15868 0.06379 0.26859 -0.12201 0.64168 0.41534 0.01994 -0.00605 -0.00263 0.00465 -0.00037 0.00227 0.00102 0.00310 -0.00046 0.00186 0.00036 0.00076 -0.00857 -0.00353 -0.02757 -0.00810 -0.02703 0.03250 0.03493 0.01077 -0.15517 0.00554 0.04626 -0.00033 -0.00187 0.07345 -0.00903 -0.10425 0.18533 0.03570 -0.54165 -0.52885 -0.57843 0.00800 0.22785 -0.52341 -0.22759 -1.42321 -0.35983 -0.14594 1.46754 0.16600 -0.12594 0.21789 0.01563 0.50753 -0.13744 -0.74584 -0.59185 0.40835 -0.46106 0.16243 -0.05601 -0.49510 0.23304 -0.52419 0.20835 0.34166 -0.13113 0.43690 0.24759 -0.36721 -0.85303 -0.94916 0.79381 -0.47427 0.71152 1.98593 -0.35657 -0.12482 0.23214 0.20346 -0.79859 -0.02037 -0.70830 -0.24974 -0.09862 0.04962 0.04768 -0.08199 -0.02257 -0.08798 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 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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|13 H 1S|2S|14 H 1S|2S 1.17444 0.81412 0.76378 0.34773 0.87578 0.92482 0.77278 -0.09955 -0.13901 0.20226 1.17423 0.81432 0.72617 0.73277 0.91393 0.87903 0.92726 0.20956 0.17098 0.23221 1.17447 0.81381 0.74785 0.36264 0.94745 0.80818 0.81197 0.00059 0.19520 0.20360 1.17443 0.81421 0.75124 0.62275 0.93106 0.92558 0.75296 0.24134 0.17353 0.29188 1.17418 0.81442 0.72740 0.70207 0.85616 0.94380 0.94279 0.14328 0.21790 0.21905 1.17453 0.81396 0.75190 0.31711 0.94054 0.80356 0.78430 -0.03763 0.23158 0.20254 0.51047 0.26802 0.50747 0.25974 0.50746 0.25967 0.51296 0.27016 0.51176 0.25499 0.50438 0.24530 0.50462 0.24654 0.50388 0.24681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.362842 -0.780443 -0.065768 -0.678969 -0.741040 0.017605 0.221504 0.232788 0.232872 0.216883 0.233249 0.250321 0.248846 0.249310 0.00000 2.99446288e-01 -2.07254899e-01 -2.96183378e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7611 -0.5268 -0.0075 0.9257 -27.9466 -35.5739 -38.9179 0.2836 -0.0148 -0.0017 6.1995 -1.4278 -4.7717 0.2836 -0.0148 -0.0017 16.5093 3.1962 -0.8976 -0.4681 -0.1616 -0.0618 4.4787 -2.5098 0.8217 0.0563 -786.9278 -201.5744 -55.3074 -0.5547 -0.1198 0.0715 -0.2245 -3.0200 0.1502 -177.4034 -158.9750 -44.3527 0.3338 2.8722 6.1417 0 -233.0246409 6.274E-9 1.156E-4 4.6091969,-1.0615263,-3.5476706,0.2108355,-0.010974,-0.001268 C01 [X(C6H8)] 0.2994463 -0.2072549 -0.0029618 @ 0.000066215 0.000266215 -0.000000490 -0.000010454 -0.000210475 0.000005850 0.000448558 -0.000139152 0.000001161 -0.000013259 -0.000060749 -0.000005386 0.000039875 0.000000372 -0.000030789 -0.000422309 0.000046570 0.000002958 0.000040426 -0.000046941 0.000001533 -0.000042506 0.000070214 -0.000011096 -0.000043900 0.000069768 0.000012104 0.000044623 0.000017218 0.000001973 -0.000043384 -0.000008971 0.000000314 -0.000019803 -0.000052990 -0.000022773 -0.000015813 0.000049351 -0.000022437 -0.000028267 -0.000000431 0.000067079 72.0642 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000136709 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4263.inp" -scrdir="/scratch/" chk=000136709-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 000136709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 1 1 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 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| 0.000451 0.000117 0.075563 0.022051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.499296e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 192.7598447374 76 176 76 22 22 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.524285 0.000000 1.441052 2.517921 0.000000 1.367421 2.530956 2.453527 0.000000 4.148152 4.975376 2.708196 5.034498 0.000000 2.678392 3.592477 1.238451 3.614150 1.469848 0.000000 2.179794 1.103343 3.454752 2.650322 6.026682 4.607906 0.000000 2.177232 1.106055 2.808451 3.258423 4.951955 3.691222 1.794076 0.000000 2.177180 1.106051 2.808355 3.258246 4.950856 3.690756 1.794100 1.778011 0.000000 2.148831 2.764657 3.453337 1.095838 6.097272 4.655702 2.419898 3.535709 3.535524 0.000000 2.152195 3.536319 2.712887 1.094899 4.926666 3.649880 3.743869 4.190818 4.190581 1.872449 0.000000 4.670338 5.678029 3.269004 5.350222 1.105813 2.135053 6.678109 5.630826 5.808308 6.436590 5.047909 0.000000 4.657006 5.210147 3.281362 5.704597 1.105776 2.135553 6.300495 4.979176 5.136080 6.719040 5.740433 1.787732 0.000000 4.662253 5.475193 3.272878 5.506141 1.106397 2.134492 6.512415 5.603771 5.265762 6.559373 5.360709 1.785047 1.785931 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,4,2,6,3,1/CRV:2.3,4.2,5.2,6.3/rA:14C3CC2C3CC2HHHHHHHH/rB:s1;s1;s1;;s3s5;s2;s2;s2;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 8.6514732 1.7043996 1.4500152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 6936 LenC2= 1345 LenP2D= 5063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.98D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.886573581827 -232.938407715379 -0.051834133552 -233.006926072058 -0.068518356679 -232.840947852703 0.165978219355 -233.003193305042 -0.162245452339 -233.024462068184 -0.021268763142 -233.024562816488 -0.000100748304 -233.024571619663 -0.000008803175 -233.024640274630 -0.000068654967 -233.024640050144 0.000000224486 -233.024640360788 -0.000000310644 -233.024640394986 -0.000000034198 -233.024640400021 -0.000000005036 -233.024640402971 -0.000000002949 -233.024640403000 -0.000000000030 -233.024640403002 -0.000000000002 -233.024640403 16 2.316476578084e+02 -9.254736865827e+02 2.680415436340e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 939524096 MDV= 935204950 LenX= 935204950 LenY= 935198733 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5196697. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.64D-15 2.22D-09 XBig12= 2.38D+02 1.23D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.64D-15 2.22D-09 XBig12= 1.16D+02 2.44D+00. 42 vectors produced by pass 2 Test12= 2.64D-15 2.22D-09 XBig12= 7.28D-01 1.62D-01. 41 vectors produced by pass 3 Test12= 2.64D-15 2.22D-09 XBig12= 1.05D-04 2.10D-03. 18 vectors produced by pass 4 Test12= 2.64D-15 2.22D-09 XBig12= 9.22D-09 1.46D-05. 2 vectors produced by pass 5 Test12= 2.64D-15 2.22D-09 XBig12= 2.20D-13 7.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 187 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.425 11.349 60.132 -0.220 -0.066 37.497 205.210 41.382 104.191 -0.668 -0.272 54.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.100S 2017-07-10T16:38:34.000+02:00 -9.92932 -9.91657 -9.90759 -9.89826 -9.89096 -9.89056 -0.73655 -0.69756 -0.62980 -0.61683 -0.52794 -0.42953 -0.40735 -0.38774 -0.38203 -0.37814 -0.36728 -0.33465 -0.31734 -0.26706 -0.22242 -0.19646 -0.04658 0.02204 0.07533 0.08183 0.11627 0.12292 0.13541 0.14613 0.17073 0.17879 0.18403 0.19024 0.19971 0.21476 0.21592 0.24131 0.25107 0.26370 0.26702 0.29850 0.31518 0.32660 0.33430 0.36163 0.36812 0.39929 0.45651 0.48535 0.54980 0.55227 0.56823 0.60052 0.66919 0.69373 0.86527 0.89276 0.92121 0.93848 1.03433 1.03949 1.04471 1.05457 1.06965 1.13727 1.18065 1.20966 1.23376 1.27892 22.30656 22.54292 22.61406 22.62417 22.69706 22.83209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.362854 -0.780450 -0.065782 -0.678974 -0.741041 0.017613 0.221506 0.232790 0.232874 0.216883 0.233250 0.250321 0.248846 0.249310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.362854 -0.093280 -0.065782 -0.228842 0.007437 0.017613 0.00000 -3.01387414e-01 -2.04433142e-01 3.15715293e-03 1.04424534e+02 1.13486560e+01 6.01324084e+01 -2.19849813e-01 -6.64185811e-02 3.74971839e+01 -12.3558 0.0003 0.0007 0.0010 5.4013 7.1069 39.9800 106.7127 145.3031 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 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|A|A|A|A|A|A 38.7808 106.7125 145.2972 178.7344 293.8444 344.8126 368.5792 530.6478 539.1171 644.1394 719.2289 919.4611 947.4452 1005.7631 1027.1809 1032.1267 1049.7707 1080.0388 1307.1080 1390.5379 1400.5704 1421.4501 1458.3374 1460.6343 1461.1430 1476.0392 1629.2258 2258.7898 2971.0041 2978.5837 3056.3434 3061.2188 3062.3340 3093.5229 3101.9296 3211.8929 1.0448 3.1029 1.9267 1.3393 3.5784 4.1831 2.4550 2.4685 5.1060 3.3837 1.2032 2.3565 1.3316 1.3654 1.3843 1.3873 1.4845 2.4775 4.2716 1.2146 1.2266 1.2402 1.0460 1.0413 1.0421 1.0589 4.5062 11.7589 1.0349 1.0357 1.0980 1.0979 1.0986 1.1000 1.0618 1.1153 0.0009 0.0208 0.0240 0.0252 0.1820 0.2930 0.1965 0.4095 0.8744 0.8272 0.3667 1.1738 0.7043 0.8138 0.8605 0.8707 0.9639 1.7027 4.2999 1.3837 1.4176 1.4764 1.3107 1.3089 1.3108 1.3592 7.0474 35.3482 5.3822 5.4140 6.0432 6.0617 6.0703 6.2023 6.0194 6.7787 0.0217 3.8825 5.1520 5.7224 6.3340 0.3130 0.5580 5.2494 2.7367 0.8359 0.1060 0.1863 79.0646 3.3758 7.3015 2.9991 6.4136 3.8875 25.2576 17.2582 0.3095 0.4052 16.7509 13.2227 12.4200 18.8582 32.3423 14.4252 39.0800 23.1283 14.0981 21.6252 14.8615 26.7078 3.1811 17.7356 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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