Gaussian 09 GINC-KIMIK2033 CBGUSER 000015747 EM64L-G09RevD.01 21-Apr-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 131.024116 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1737.inp" -scrdir="/scratch/" chk=000015747.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 000015747 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 8 8 8 6 6 7 7 7 7 8 9 10 11 1.3569 1.3571 1.3499 1.3505 1.3499 1.5065 1.513 1.0943 1.0949 1.0943 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 1 1 1 2 2 7 3 3 3 4 4 5 6 6 6 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 7 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 106.6986 109.1466 109.0474 109.1355 109.0413 113.5453 107.7712 107.851 111.2768 107.7691 110.7414 111.2734 111.2259 109.9489 111.2147 107.5621 109.1949 107.5564 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 -178.1302 62.021 -57.8228 -61.8719 178.2793 58.4355 59.9909 -59.8578 -179.7016 -60.9106 58.1238 177.1439 -177.0613 -58.027 60.9931 61.0234 -179.9422 -60.9221 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 3.00e-01 1.00e-07 1.00e-06 56 100 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= 1485 NPrTT= 7927 LenC2= 1442 LenP2D= 5511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.45D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00680 0.05247 0.05789 0.06010 0.06725 0.08495 0.08762 0.13653 0.15810 0.16000 0.16237 0.19509 0.20502 0.24998 0.25000 0.26526 0.30092 0.31451 0.34322 0.34378 0.34465 0.40984 0.53560 0.54556 0.54973 0.55307 RFO step: Lambda=-1.41829516D-05. 1 2 3 0.00176275 0.00000590 0.00000000 0.00000445 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.70095 2.70118 2.66132 2.66191 2.64291 2.95520 2.85882 2.08176 2.08177 2.08177 1.85755 1.86107 1.93414 1.86087 1.93400 2.00817 1.87764 1.88665 1.92426 1.88640 1.92408 1.96225 1.92536 1.89426 1.92531 1.90481 1.90907 1.90475 -3.09524 1.11741 -0.98869 -1.11596 3.09669 0.99059 1.03583 -1.03471 -3.14081 -1.05661 1.02950 3.11551 -3.11469 -1.02857 1.05744 1.05613 -3.14094 -1.05493 0.00059 0.00056 -0.00007 -0.00019 -0.00205 -0.00121 -0.00023 -0.00001 -0.00009 -0.00001 0.00002 0.00000 -0.00025 0.00001 -0.00025 0.00047 -0.00026 -0.00017 0.00013 -0.00015 0.00013 0.00028 0.00021 0.00018 0.00021 -0.00020 -0.00021 -0.00020 -0.00009 0.00007 -0.00002 -0.00007 0.00009 0.00001 -0.00008 0.00008 0.00000 -0.00014 -0.00015 -0.00015 0.00015 0.00015 0.00014 0.00000 0.00000 -0.00001 0.00273 0.00269 0.00159 0.00137 -0.00132 -0.00355 -0.00281 -0.00011 -0.00082 -0.00012 -0.00103 -0.00075 0.00006 -0.00078 0.00013 0.00210 0.00056 0.00075 -0.00084 0.00070 -0.00083 -0.00025 0.00009 0.00059 0.00010 -0.00010 -0.00060 -0.00008 0.00057 0.00092 0.00077 -0.00131 -0.00096 -0.00110 -0.00033 0.00002 -0.00013 -0.00098 -0.00069 -0.00036 0.00018 0.00048 0.00081 -0.00041 -0.00012 0.00021 0.00071 0.00066 -0.00042 -0.00059 -0.00368 -0.00232 0.00056 0.00012 0.00022 0.00013 -0.00102 0.00088 -0.00165 0.00100 -0.00163 0.00235 -0.00283 -0.00090 0.00083 -0.00066 0.00092 0.00237 0.00154 0.00092 0.00157 -0.00140 -0.00130 -0.00138 -0.00118 0.00123 -0.00016 -0.00149 0.00092 -0.00047 -0.00128 0.00113 -0.00026 -0.00161 -0.00184 -0.00202 0.00174 0.00151 0.00133 -0.00001 -0.00024 -0.00042 0.00344 0.00335 0.00116 0.00078 -0.00500 -0.00588 -0.00225 0.00001 -0.00060 0.00001 -0.00206 0.00013 -0.00160 0.00022 -0.00151 0.00445 -0.00227 -0.00015 -0.00002 0.00003 0.00009 0.00212 0.00163 0.00150 0.00167 -0.00150 -0.00190 -0.00145 -0.00061 0.00215 0.00062 -0.00280 -0.00004 -0.00157 -0.00161 0.00115 -0.00038 -0.00259 -0.00252 -0.00237 0.00192 0.00199 0.00214 -0.00043 -0.00036 -0.00021 2.70439 2.70453 2.66248 2.66269 2.63792 2.94932 2.85657 2.08177 2.08117 2.08177 1.85549 1.86120 1.93254 1.86109 1.93249 2.01261 1.87536 1.88650 1.92424 1.88643 1.92417 1.96437 1.92699 1.89577 1.92698 1.90331 1.90716 1.90329 -3.09585 1.11956 -0.98807 -1.11875 3.09665 0.98902 1.03422 -1.03356 -3.14119 -1.05920 1.02698 3.11314 -3.11276 -1.02658 1.05958 1.05570 -3.14130 -1.05514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002048 0.000402 0.004922 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510203e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 8 8 8 6 6 7 7 7 7 8 9 10 11 1.4293 1.4294 1.4083 1.4086 1.3986 1.5638 1.5128 1.1016 1.1016 1.1016 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.002|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 7 3 3 3 4 4 5 6 6 6 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 7 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 106.4298 106.6313 110.8178 106.62 110.8099 115.0596 107.5807 108.0972 110.2521 108.0828 110.2417 112.4288 110.3148 108.5334 110.3121 109.1377 109.3814 109.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 -177.3442 64.0226 -56.648 -63.9396 177.4272 56.7566 59.3487 -59.2845 -179.9551 -60.5395 58.9862 178.5057 -178.4583 -58.9326 60.5869 60.5116 -179.9627 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 2.177405 0.000000 3.522580 2.768487 0.000000 2.760989 3.518321 2.181433 0.000000 2.732784 2.738005 2.182108 2.181470 0.000000 1.356926 1.357063 2.359524 2.352491 2.359544 0.000000 2.334869 2.334816 1.349851 1.350471 1.349935 1.506468 0.000000 2.338876 2.338896 2.919664 2.909158 3.709331 1.512977 2.525778 0.000000 2.635405 3.291078 3.313987 2.651262 4.046893 2.164581 2.808518 1.094292 0.000000 2.595420 2.594658 3.911633 3.901232 4.503170 2.149042 3.464289 1.094931 1.766189 0.000000 3.290946 2.635828 2.662503 3.304306 4.049072 2.164429 2.807566 1.094276 1.783906 1.766112 0.000000 2.7047659 1.8188700 1.7984030 -10.17901 -10.10871 -9.92976 -1.26365 -1.20639 -1.16902 -1.16400 -1.13940 -0.77214 -0.69371 -0.61845 -0.57276 -0.57049 -0.56034 -0.52220 -0.48838 -0.43179 -0.43030 -0.42892 -0.40897 -0.40255 -0.40237 -0.38644 -0.37726 -0.37196 -0.37016 -0.36049 -0.32747 0.00165 0.01753 0.07596 0.09294 0.11695 0.11732 0.14038 0.15615 0.18262 0.19977 0.21668 0.23395 0.26661 0.29033 0.30451 0.33479 0.35574 0.38452 0.39232 0.53781 0.69637 0.71539 0.72288 0.74641 0.76860 0.84139 0.86209 0.86829 0.90756 0.91990 0.96372 1.02038 1.05090 1.06290 1.07755 1.08856 1.11796 1.13715 1.14786 1.21737 1.80738 1.86007 1.89651 2.03571 2.12075 22.20143 22.39661 22.56756 52.90460 52.92111 52.94441 52.99260 53.02403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.33717 -24.33653 -24.33107 -24.31346 -24.31334 -10.17901 -10.10871 -9.92976 -1.26365 -1.20639 -1.16902 -1.16400 -1.13940 -0.77214 -0.69371 -0.61845 -0.57276 -0.57049 -0.56034 -0.52220 -0.48838 -0.43179 -0.43030 -0.42892 -0.40897 -0.40255 -0.40237 -0.38644 -0.37726 -0.37196 -0.37016 -0.36049 -0.32747 0.00165 0.01753 0.07596 0.09294 0.11695 0.11732 0.14038 0.15615 0.18262 0.19977 0.21668 0.23395 0.26661 0.29033 0.30451 0.33479 0.35574 0.38452 0.39232 0.53781 0.69637 0.71539 0.72288 0.74641 0.76860 0.84139 0.86209 0.86829 0.90756 0.91990 0.96372 1.02038 1.05090 1.06290 1.07755 1.08856 1.11796 1.13715 1.14786 1.21737 1.80738 1.86007 1.89651 2.03571 2.12075 22.20143 22.39661 22.56756 52.90460 52.92111 52.94441 52.99260 53.02403 -0.00002 0.00001 0.00001 0.57955 -0.00350 0.00000 -0.00001 0.00001 -0.01707 -0.08992 0.01838 0.00824 0.09958 0.03579 -0.00099 -0.02284 -0.02831 -0.01628 0.01196 -0.02849 -0.00572 -0.00077 -0.00220 -0.00127 -0.00018 0.00106 -0.00093 -0.00006 -0.00018 0.00082 0.00063 -0.00107 0.00102 -0.02494 -0.02442 0.00702 -0.01461 0.01620 0.00101 -0.01770 0.02511 0.00006 0.01629 -0.01000 -0.00865 0.00191 -0.01216 -0.00372 0.00655 -0.00340 0.00652 -0.01363 0.01257 0.01984 -0.01244 -0.00756 0.02060 -0.00596 0.00650 -0.00622 0.00386 -0.00479 -0.00431 -0.00093 -0.00120 -0.00224 -0.00155 0.00004 0.00557 0.00195 0.00611 0.01518 0.01017 -0.06868 -0.01558 -0.08303 -0.10177 -0.02189 -0.00232 -0.00093 -0.00082 0.43639 0.18314 1.14472 -1.15985 0.36183 -0.00001 0.00000 0.00001 0.46066 -0.00279 0.00001 0.00000 0.00002 -0.02261 -0.11917 0.02432 0.01095 0.13201 0.04778 -0.00131 -0.03053 -0.03768 -0.02173 0.01593 -0.03797 -0.00745 -0.00100 -0.00313 -0.00174 -0.00022 0.00130 -0.00129 -0.00015 -0.00029 0.00107 0.00082 -0.00130 0.00141 -0.03307 -0.03279 0.00933 -0.01937 0.02158 0.00109 -0.02399 0.03363 -0.00007 0.02119 -0.01416 -0.01252 0.00262 -0.01572 -0.00457 0.00875 -0.00618 0.00886 -0.01603 0.01923 0.02635 -0.01845 -0.01077 0.02933 -0.00709 0.00919 -0.00938 0.00646 -0.00640 -0.00664 -0.00136 -0.00195 -0.00277 -0.00287 0.00024 0.00820 0.00277 0.00863 0.02275 0.01602 -0.11263 -0.02616 -0.13558 -0.16935 -0.03562 -0.00022 0.00003 -0.00016 -0.47393 -0.19898 -1.24443 1.26238 -0.39412 -0.00006 0.00000 0.00000 0.00667 0.00007 -0.00008 0.00003 -0.00022 0.06717 0.35326 -0.07125 -0.03301 -0.39132 -0.14715 0.00386 0.09502 0.11365 0.06687 -0.04841 0.11647 0.01907 0.00259 0.01399 0.00650 -0.00027 -0.00142 0.00501 0.00237 0.00177 -0.00230 -0.00121 0.00066 -0.00537 0.09361 0.10182 -0.02614 0.05304 -0.06378 0.00339 0.08039 -0.10170 0.00183 -0.05070 0.06121 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-0.19530 0.09789 0.09835 0.04955 0.05876 -0.05932 -0.06767 -0.15057 -0.02796 0.01737 -0.00152 -0.01226 0.00266 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13096 0.86129 1.02668 0.90882 1.38411 1.33536 1.22042 0.46944 0.43539 0.37397 1.13096 0.86129 1.02664 0.90880 1.38440 1.33638 1.21917 0.46962 0.43624 0.37331 1.13098 0.86125 1.03122 0.89652 1.37810 1.34098 1.21793 0.46449 0.44484 0.36438 1.13098 0.86125 1.03112 0.89659 1.38060 1.34103 1.21546 0.46615 0.44521 0.36331 1.13098 0.86124 1.03226 0.89645 1.36196 1.16068 1.41271 0.45070 0.32237 0.49091 1.17452 0.81391 0.80670 0.29331 0.90882 0.87396 0.67551 0.08507 0.07143 0.02929 1.17462 0.81391 0.83392 0.18205 0.93579 0.72797 0.72299 0.09261 0.07127 0.08963 1.17412 0.81437 0.72873 0.68388 0.93417 0.87267 0.96291 0.21110 0.12024 0.22316 0.50666 0.23818 0.50629 0.22513 0.50671 0.23852 -1.3595 2.2930 0.0060 2.6658 -43.8100 -43.4030 -46.2051 -3.4824 0.0157 0.0018 0.6627 1.0697 -1.7324 -3.4824 0.0157 0.0018 3.6893 -6.2315 -0.0032 -0.1194 1.2221 -0.0160 3.8104 -1.8265 0.0166 0.0015 -371.7470 -220.6582 -180.8202 7.3350 -0.0238 13.0110 0.0409 0.0469 0.0218 -102.7768 -100.5257 -64.8129 -0.0011 0.0052 0.9459 0 0 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 2.289483 0.000000 3.645503 2.843244 0.000000 2.844206 3.645717 2.272872 0.000000 2.807603 2.808438 2.272218 2.272266 0.000000 1.429281 1.429403 2.439996 2.440093 2.463833 0.000000 2.401635 2.401554 1.408310 1.408623 1.398569 1.563826 0.000000 2.422478 2.422462 3.004144 3.003524 3.819731 1.512824 2.595825 0.000000 2.696307 3.374502 3.384916 2.713767 4.142350 2.158560 2.859178 1.101618 0.000000 2.656917 2.656426 3.994410 3.994342 4.596831 2.135807 3.526260 1.101625 1.795231 0.000000 3.374465 2.696569 2.713962 3.383112 4.142397 2.158531 2.858607 1.101625 1.797943 1.795194 0.000000 2.4989915 1.7060401 1.6988944 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= 86 86 86 86 86 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= 1485 NPrTT= 7927 LenC2= 1434 LenP2D= 5444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.13D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -614.579689113637 -614.598578843707 -0.018889730070 -614.732177725825 -0.133598882118 -614.736849908464 -0.004672182638 -614.737952111225 -0.001102202761 -614.737977972082 -0.000025860858 -614.737978898107 -0.000000926025 -614.737994296777 -0.000015398669 -614.737994378746 -0.000000081970 -614.737994384859 -0.000000006113 -614.737994398655 -0.000000013796 -614.737994398758 -0.000000000103 -614.737994398774 -0.000000000016 -614.737994398781 -0.000000000007 -614.737994399 14 6.130787871292e+02 -2.370656648828e+03 6.868486294861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.34883382e-01 9.02150731e-01 2.37693032e-03 1 2 3 4 5 6 7 8 9 10 11 9 9 9 9 9 6 6 6 1 1 1 -0.011620182 -0.031074783 -0.047828885 -0.011738272 -0.030922544 0.048056563 0.013923051 0.024772015 0.040937640 0.014284801 0.025063633 -0.041116895 0.018647695 -0.044046963 0.000139751 -0.013756022 0.054190932 0.000503640 -0.010125553 -0.008471298 -0.000708333 -0.000964369 0.009740388 -0.000029676 0.002656071 0.002507098 -0.003644991 -0.003980010 -0.004320751 0.000020572 0.002672788 0.002562272 0.003670613 0.054190932 0.023074896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.755212653595 -614.755243287867 -0.000030634272 -614.755246157299 -0.000002869433 -614.755255202413 -0.000009045114 -614.755255279515 -0.000000077102 -614.755255284345 -0.000000004830 -614.755255285084 -0.000000000740 -614.755255285092 -0.000000000008 -614.755255285094 -0.000000000002 -614.755255285 9 6.122160635696e+02 -2.339655487063e+03 6.720968675671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 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 77 78 79 80 81 82 83 84 85 86 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.336438 -24.336344 -24.334114 -24.311492 -24.311460 -10.184968 -10.118939 -9.942785 -1.225476 -1.167181 -1.147118 -1.146221 -1.115713 -0.770425 -0.690416 -0.608102 -0.554431 -0.554016 -0.544351 -0.507777 -0.474805 -0.422003 -0.420926 -0.419311 -0.406877 -0.400190 -0.395217 -0.385041 -0.374626 -0.370068 -0.368261 -0.357525 -0.333631 -0.036187 -0.020530 0.015983 0.060953 0.075250 0.097849 0.108156 0.121206 0.156281 0.168552 0.210054 0.229014 0.256629 0.289187 0.299873 0.321696 0.352559 0.384755 0.389934 0.539974 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6.413706 6.488066 57.403663 57.385254 57.388260 135.442520 135.437281 135.435530 135.435207 135.435672 6.122160635696D+02 PT139.500S 2017-04-21T22:54:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F C C C H H H -0.146440 -0.146823 -0.130678 -0.131701 -0.120270 0.267484 0.355239 -0.725329 0.255165 0.268586 0.254768 0.00000 -10.18497 -10.11894 -9.94278 -1.22548 -1.16718 -1.14712 -1.14622 -1.11571 -0.77043 -0.69042 -0.60810 -0.55443 -0.55402 -0.54435 -0.50778 -0.47480 -0.42200 -0.42093 -0.41931 -0.40688 -0.40019 -0.39522 -0.38504 -0.37463 -0.37007 -0.36826 -0.35753 -0.33363 -0.03619 -0.02053 0.01598 0.06095 0.07525 0.09785 0.10816 0.12121 0.15628 0.16855 0.21005 0.22901 0.25663 0.28919 0.29987 0.32170 0.35256 0.38476 0.38993 0.53997 0.69632 0.71609 0.72336 0.75714 0.77166 0.82986 0.85299 0.85896 0.90996 0.92109 0.94950 1.01483 1.03972 1.05137 1.06328 1.07341 1.10557 1.10941 1.14113 1.19280 1.76534 1.83946 1.85641 2.01126 2.09131 22.19092 22.37165 22.55411 52.88658 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0.00002 0.00174 -0.00029 0.00360 -0.00021 -0.00322 0.00031 -0.00571 0.00001 -0.01153 -0.02658 0.00081 -0.01141 -0.00016 0.00322 -0.00002 -0.06444 -0.10000 0.00132 -0.00418 0.00011 -0.08276 0.00034 0.08203 -0.00003 -0.08862 -0.00002 -0.00009 -0.02681 -0.00095 0.32579 0.11233 -0.28644 0.00296 -1.17917 0.30204 1.21054 -1.46759 -0.00065 0.55156 0.00000 0.09070 -0.11402 0.00049 -0.32365 -0.94324 0.00154 -0.35042 -0.99234 0.49402 -0.00243 0.28062 0.00025 -0.40339 -0.15405 0.00387 -1.48593 0.00169 -0.32631 0.00026 -0.87786 -0.00208 2.02979 -0.00478 -0.53705 -0.00287 -0.36896 -0.24461 1.26453 -0.00067 -0.48163 0.00010 0.06380 -0.31688 -0.09488 0.01061 -0.15000 0.00007 -0.04872 0.00014 0.00433 0.03300 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00019 -0.00038 -0.00045 0.00133 0.00198 -0.00014 -0.00013 0.00198 0.06526 -0.07971 0.05888 -0.01783 0.01356 -0.05827 0.05018 -0.09187 0.06806 -0.09184 -0.01181 0.17463 0.08109 -0.03648 -0.02816 0.02890 0.07536 0.07374 -0.07945 -0.03389 -0.07056 -0.04170 0.00824 -0.02901 0.10511 -0.05097 -0.03970 -0.04215 0.06306 -0.08596 -0.04058 -0.08827 0.03490 0.01840 -0.00469 0.00549 -0.04187 0.01096 -0.05186 -0.22891 -0.06707 0.18586 0.03908 0.13912 0.06738 -0.11970 -0.14962 0.25246 0.22398 0.33710 -0.01175 -0.25095 0.44591 0.56003 0.62887 0.19545 0.64864 0.26861 0.62557 -0.01667 0.03107 0.06173 0.04218 0.02587 0.01504 0.02335 0.01577 0.01391 0.00011 0.00256 0.00288 -0.00076 0.00083 -0.00009 0.00021 -0.00012 0.00010 0.00017 0.00028 0.00065 0.00383 -0.00111 -0.00222 0.00272 -0.00417 -0.00622 -0.01495 -0.02040 0.01486 -0.01470 0.01025 -0.04013 0.02163 -0.03255 0.04306 -0.07902 -0.00542 0.09558 0.04405 0.01550 0.00093 0.04262 0.08095 0.07948 -0.07267 -0.02890 -0.11549 -0.17853 0.14477 -0.40834 0.67171 -1.07317 -0.08325 -0.16405 1.22181 -1.59156 -0.13162 -0.68819 0.36042 -0.00266 0.00886 0.22244 -0.19823 0.63355 0.54147 -0.54468 0.26925 -0.21460 0.39130 -0.04494 -0.43873 0.36993 -0.24788 -1.31688 -0.63851 -0.24889 0.19618 0.63948 -0.67777 -0.88986 -1.20616 0.30171 -1.46975 0.02174 -0.63236 0.24810 0.13454 0.15076 -0.16089 0.10609 0.05712 -0.06077 -0.06763 -0.14291 -0.02591 0.02053 -0.00268 -0.01650 0.00445 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13103 0.86126 1.02924 0.92184 1.38786 1.31959 1.19821 0.48385 0.44600 0.39523 1.13103 0.86126 1.02924 0.92186 1.38825 1.32066 1.19671 0.48409 0.44663 0.39446 1.13104 0.86122 1.03333 0.90956 1.37648 1.33111 1.19877 0.47427 0.45556 0.38203 1.13104 0.86122 1.03332 0.90961 1.37696 1.33172 1.19760 0.47463 0.45599 0.38150 1.13105 0.86120 1.03514 0.90804 1.35984 1.13612 1.40994 0.45818 0.33887 0.49372 1.17477 0.81386 0.80480 0.36445 0.87239 0.84406 0.64566 0.07673 0.06566 0.03486 1.17488 0.81388 0.82969 0.26311 0.89801 0.69707 0.69145 0.08964 0.06937 0.08485 1.17414 0.81440 0.72965 0.68782 0.93380 0.86150 0.96195 0.20266 0.10769 0.21561 0.50201 0.24011 0.50254 0.22746 0.50201 0.24014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F C C C H H H -0.174114 -0.174203 -0.153362 -0.153576 -0.132097 0.302770 0.388070 -0.689221 0.257881 0.270002 0.257850 0.00000 -6.14899673e-01 1.02009265e+00 -7.86323634e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5629 2.5928 -0.0020 3.0274 -43.8667 -43.3604 -46.6244 -4.0136 0.0065 -0.0006 0.7504 1.2568 -2.0072 -4.0136 0.0065 -0.0006 1.6862 -4.6282 0.0370 -0.7117 1.8623 0.0213 3.4829 -1.2924 0.0231 0.0061 -389.2504 -230.8911 -194.9624 6.4282 0.0842 12.5477 0.0347 0.1702 0.0199 -107.9225 -106.6987 -68.6937 -0.0029 0.0398 0.6343 0 -614.7552553 6.527E-9 7.284E-4 0.5579203,0.9344005,-1.4923208,-2.984028,0.0048449,-0.0004417 C01 [X(C3H3F5)] -0.6148997 1.0200926 -0.0007863 @ -0.000350524 -0.000290770 -0.000421313 -0.000343695 -0.000277615 0.000397899 0.000102070 0.000053279 -0.000158384 0.000057370 0.000003332 0.000256257 -0.000670811 0.001940888 0.000011206 0.002098478 0.001211948 0.000030837 -0.000697865 -0.002286775 -0.000115913 -0.000024237 -0.000847909 0.000004113 -0.000116884 0.000148919 0.000063457 0.000064618 0.000195840 -0.000003925 -0.000118520 0.000148864 -0.000064234 131.024116 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000015747 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H3F5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.024116 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2034.inp" -scrdir="/scratch/" chk=000015747-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 000015747 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002274 0.000726 0.005489 0.002347 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.783712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.5872807585 86 204 86 33 33 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 0 131.024116 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 2.289483 0.000000 3.645503 2.843244 0.000000 2.844206 3.645717 2.272872 0.000000 2.807603 2.808438 2.272217 2.272266 0.000000 1.429281 1.429403 2.439996 2.440094 2.463834 0.000000 2.401635 2.401554 1.408310 1.408623 1.398569 1.563826 0.000000 2.422477 2.422462 3.004144 3.003524 3.819731 1.512824 2.595825 0.000000 2.696307 3.374501 3.384916 2.713767 4.142349 2.158560 2.859177 1.101618 0.000000 2.656917 2.656425 3.994410 3.994341 4.596831 2.135806 3.526260 1.101624 1.795231 0.000000 3.374465 2.696568 2.713961 3.383113 4.142397 2.158530 2.858607 1.101625 1.797944 1.795194 0.000000 C3H3F5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 131.024116 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11FFFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 2.4989915 1.7060398 1.6988942 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= 1485 NPrTT= 7927 LenC2= 1434 LenP2D= 5444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.13D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -614.575567830851 -614.559320009880 0.016247820971 -614.744654578427 -0.185334568546 -614.753548908460 -0.008894330033 -614.755140675015 -0.001591766555 -614.755243694745 -0.000103019730 -614.755244831608 -0.000001136863 -614.755249211662 -0.000004380053 -614.755249254900 -0.000000043238 -614.755249305748 -0.000000050848 -614.755249318049 -0.000000012301 -614.755249318622 -0.000000000573 -614.755249318692 -0.000000000070 -614.755249318690 0.000000000001 -614.755249319 14 6.122160643533e+02 -2.339655430480e+03 6.720968360490e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 939524096 MDV= 932482754 LenX= 932482754 LenY= 932474917 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= 3741 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= 939523896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7921042. 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= 3741 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= 4.86D-15 2.78D-09 XBig12= 3.44D+01 2.34D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.86D-15 2.78D-09 XBig12= 1.37D+01 6.71D-01. 33 vectors produced by pass 2 Test12= 4.86D-15 2.78D-09 XBig12= 1.28D-01 6.29D-02. 33 vectors produced by pass 3 Test12= 4.86D-15 2.78D-09 XBig12= 8.35D-05 1.74D-03. 27 vectors produced by pass 4 Test12= 4.86D-15 2.78D-09 XBig12= 1.52D-08 2.09D-05. 3 vectors produced by pass 5 Test12= 4.86D-15 2.78D-09 XBig12= 2.89D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 4.86D-15 2.78D-09 XBig12= 6.13D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 33.874 -1.023 35.926 -0.002 -0.001 35.611 45.829 0.828 57.458 -0.005 -0.004 64.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT153.900S 2017-04-21T22:55:28.000+02:00 -24.33644 -24.33634 -24.33412 -24.31150 -24.31146 -10.18497 -10.11894 -9.94278 -1.22548 -1.16718 -1.14712 -1.14622 -1.11572 -0.77042 -0.69041 -0.60810 -0.55443 -0.55402 -0.54435 -0.50778 -0.47480 -0.42200 -0.42092 -0.41931 -0.40687 -0.40019 -0.39522 -0.38504 -0.37463 -0.37007 -0.36826 -0.35753 -0.33363 -0.03619 -0.02052 0.01598 0.06095 0.07525 0.09785 0.10816 0.12121 0.15628 0.16856 0.21005 0.22902 0.25663 0.28920 0.29987 0.32170 0.35256 0.38474 0.38995 0.53998 0.69632 0.71609 0.72337 0.75714 0.77166 0.82985 0.85298 0.85897 0.90995 0.92109 0.94950 1.01484 1.03973 1.05137 1.06329 1.07341 1.10557 1.10941 1.14112 1.19280 1.76534 1.83946 1.85641 2.01126 2.09132 22.19092 22.37165 22.55411 52.88658 52.90596 52.91679 52.97728 53.00931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F C C C H H H -0.174110 -0.174198 -0.153371 -0.153586 -0.132103 0.302617 0.388198 -0.689109 0.257860 0.269974 0.257828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F F F F F C C C -0.174110 -0.174198 -0.153371 -0.153586 -0.132103 0.302617 0.388198 0.096553 0.00000 -6.58545866e-01 9.92430634e-01 3.79042643e-04 3.38742507e+01 -1.02321543e+00 3.59258525e+01 -1.66862159e-03 -9.58288580e-04 3.56105954e+01 -6.8253 -0.0013 -0.0007 0.0011 0.3198 13.0460 60.4761 193.0816 198.2822 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 60.1574 193.0795 198.2764 214.3966 306.9537 317.1827 320.3682 398.7006 440.0877 518.4281 533.0264 572.1187 683.8421 872.1217 887.0663 1043.7796 1053.5541 1083.7606 1141.9159 1176.5341 1271.1989 1406.6496 1456.7994 1462.3481 3023.1914 3131.3637 3131.9295 9.1065 3.5764 5.6446 1.3390 6.0883 5.7286 13.6885 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