Gaussian 09 GINC-KIMIK2030 CBGUSER 000189179 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.0344064 0 1 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5808.inp" -scrdir="/scratch/" chk=000189179.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189179 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 16 16 14 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 13 8 6 11 12 7 8 9 10 1.3558 1.355 1.3659 0.9985 1.206 1.4774 1.0214 1.0175 1.5509 1.5308 1.1323 1.1162 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 A19 8 6 6 11 5 5 5 7 7 8 1 1 1 2 2 6 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 13 11 12 12 7 8 9 8 9 9 2 6 10 6 10 10 4 6 6 112.9831 111.2994 111.1006 107.3592 107.0888 112.596 108.7811 112.3198 107.9557 107.9616 101.7768 111.4888 109.6462 110.2539 109.9158 113.1693 121.5379 110.116 128.2715 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 13 13 11 11 11 12 12 12 5 5 5 8 8 8 9 9 9 5 5 7 7 9 9 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 6 7 8 9 7 8 9 1 2 10 1 2 10 1 2 10 3 4 3 4 3 4 -4.5633 178.3325 -73.3766 50.5615 170.1871 167.0398 -69.0221 50.6035 83.87 -163.8538 -40.2903 -40.2372 72.039 -164.3974 -159.149 -46.8728 76.6907 157.8229 -19.0331 -81.185 101.9589 37.7233 -139.1327 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 64 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1660 LenP2D= 6322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.84D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00376 0.00594 0.02049 0.02151 0.03811 0.04613 0.05537 0.05666 0.06064 0.08835 0.15005 0.15960 0.16031 0.16461 0.16961 0.19307 0.21396 0.24199 0.24888 0.26166 0.27706 0.30587 0.31415 0.32102 0.34251 0.43807 0.44480 0.45169 0.48006 0.48761 0.53598 0.98138 RFO step: Lambda=-2.71124216D-07. 1 2 3 0.00129246 0.00000108 0.00000000 0.00000436 0.00000424 0.00000424 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.71699 2.70049 2.63172 1.88261 2.35719 2.75793 1.93710 1.93095 2.91674 2.92305 2.08533 2.08383 1.92292 1.97882 2.00521 1.96966 1.87682 1.97832 1.92197 1.94360 1.85513 1.88430 1.85988 1.91239 1.88233 1.95195 1.90513 1.94878 2.15735 1.94281 2.18267 -0.07231 3.09649 -1.31793 0.83816 2.95101 2.66430 -1.46279 0.65005 1.19555 -3.02933 -0.88871 -0.98160 1.07670 -3.06586 -3.02960 -0.97129 1.16933 2.70280 -0.41111 -1.46135 1.70792 0.56887 -2.54504 -0.00021 0.00019 0.00017 0.00003 -0.00008 0.00002 -0.00001 0.00000 -0.00003 -0.00006 0.00005 0.00000 -0.00007 0.00003 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00004 0.00008 -0.00001 -0.00005 0.00002 -0.00001 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00028 0.00005 0.00019 -0.00001 -0.00006 -0.00011 -0.00017 -0.00014 0.00009 0.00002 0.00024 -0.00002 -0.00004 -0.00007 -0.00005 -0.00007 0.00011 -0.00005 0.00019 -0.00031 -0.00009 0.00014 0.00006 0.00031 -0.00007 -0.00008 0.00001 -0.00022 -0.00008 -0.00020 0.00027 -0.00016 -0.00021 0.00017 -0.00017 0.00011 0.00033 -0.00002 0.00027 -0.00064 -0.00042 -0.00063 -0.00046 -0.00023 -0.00044 -0.00041 -0.00019 -0.00039 -0.00092 -0.00097 -0.00104 -0.00109 -0.00124 -0.00128 -0.00040 0.00038 0.00036 0.00006 -0.00007 0.00007 0.00009 0.00008 -0.00005 -0.00016 -0.00009 0.00005 -0.00043 0.00036 0.00026 -0.00002 0.00018 0.00019 0.00013 -0.00011 -0.00028 -0.00015 -0.00027 0.00017 0.00039 -0.00038 -0.00005 0.00016 -0.00019 0.00011 0.00008 -0.00014 -0.00009 0.00120 0.00132 0.00136 0.00059 0.00072 0.00075 -0.00041 -0.00087 -0.00110 -0.00071 -0.00117 -0.00140 -0.00031 -0.00077 -0.00100 -0.00131 -0.00126 -0.00102 -0.00096 -0.00150 -0.00144 -0.00069 0.00043 0.00055 0.00006 -0.00013 -0.00004 -0.00007 -0.00006 0.00004 -0.00014 0.00016 0.00003 -0.00047 0.00031 0.00023 -0.00007 0.00030 0.00014 0.00032 -0.00042 -0.00037 -0.00001 -0.00021 0.00048 0.00032 -0.00046 -0.00004 -0.00006 -0.00027 -0.00009 0.00035 -0.00030 -0.00030 0.00137 0.00114 0.00147 0.00093 0.00070 0.00103 -0.00106 -0.00130 -0.00173 -0.00117 -0.00141 -0.00184 -0.00072 -0.00096 -0.00139 -0.00224 -0.00223 -0.00206 -0.00205 -0.00274 -0.00273 2.71630 2.70092 2.63227 1.88266 2.35706 2.75789 1.93703 1.93090 2.91678 2.92291 2.08549 2.08387 1.92245 1.97912 2.00544 1.96959 1.87712 1.97847 1.92229 1.94318 1.85477 1.88429 1.85967 1.91286 1.88265 1.95149 1.90509 1.94872 2.15709 1.94272 2.18303 -0.07260 3.09619 -1.31656 0.83931 2.95247 2.66523 -1.46209 0.65108 1.19449 -3.03063 -0.89044 -0.98277 1.07529 -3.06770 -3.03032 -0.97225 1.16794 2.70057 -0.41334 -1.46341 1.70587 0.56614 -2.54777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000054 0.003705 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.180130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 13 8 6 11 12 7 8 9 10 1.4378 1.429 1.3926 0.9962 1.2474 1.4594 1.0251 1.0218 1.5435 1.5468 1.1035 1.1027 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 A19 8 6 6 11 5 5 5 7 7 8 1 1 1 2 2 6 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 13 11 12 12 7 8 9 8 9 9 2 6 10 6 10 10 4 6 6 110.175 113.3778 114.8901 112.853 107.5338 113.3496 110.1208 111.3602 106.2913 107.9625 106.5632 109.5718 107.8496 111.8387 109.1559 111.6567 123.6072 111.3147 125.0579 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 13 13 11 11 11 12 12 12 5 5 5 8 8 8 9 9 9 5 5 7 7 9 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 6 7 8 9 7 8 9 1 2 10 1 2 10 1 2 10 3 4 3 4 3 -4.1428 177.4158 -75.5116 48.0233 169.0804 152.6532 -83.8119 37.2452 68.4999 -173.568 -50.9192 -56.2417 61.6905 -175.6608 -173.5832 -55.6511 66.9977 154.8593 -23.555 -83.7293 97.8565 32.5941 -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|-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 0 120.0344064 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; 0.000000 2.103375 0.000000 3.486503 3.017270 0.000000 3.275662 4.081158 2.245762 0.000000 3.060115 3.616930 3.652639 2.900325 0.000000 2.405014 2.386741 2.376436 2.466719 1.477429 0.000000 1.355788 1.355030 3.137762 3.425827 2.436154 1.550931 0.000000 2.789394 3.046043 1.365939 1.205978 2.502834 1.530811 2.559704 0.000000 3.321946 2.552772 2.478132 3.240341 2.131201 1.132278 2.184074 2.166672 0.000000 2.025294 2.027952 4.179382 4.332509 2.591066 2.239129 1.116250 3.531353 2.678837 0.000000 2.912047 4.039448 3.986944 2.678712 1.021415 2.079038 2.757797 2.670479 2.993758 2.963312 0.000000 4.007087 4.387213 3.875875 3.074015 1.017473 2.073741 3.336028 2.802159 2.373813 3.517664 1.642769 0.000000 4.118702 3.844086 0.998471 2.390329 4.443151 3.280464 4.004496 1.981866 3.449813 5.082924 4.639323 4.597895 0.000000 2.5464128 1.7540718 1.4149535 -10.07066 -10.05199 -9.97803 -1.18250 -1.10555 -1.05392 -0.96719 -0.84630 -0.70436 -0.63292 -0.56698 -0.51686 -0.50297 -0.49291 -0.47077 -0.43654 -0.42983 -0.41336 -0.38624 -0.36082 -0.35869 -0.34855 -0.33362 -0.30270 -0.29391 -0.25640 -0.21801 -0.06289 0.02319 0.02741 0.07072 0.10074 0.10937 0.12077 0.14081 0.15113 0.18311 0.18445 0.21499 0.25178 0.28952 0.29548 0.32075 0.33016 0.36443 0.39260 0.39739 0.42231 0.46800 0.50571 0.53426 0.56806 0.58916 0.61356 0.64495 0.71192 0.75315 0.77210 0.79192 0.81639 0.85970 0.90435 0.92259 0.92918 0.95034 0.98960 1.01572 1.05519 1.06689 1.10004 1.13754 1.21689 1.38684 1.56181 1.66071 1.84096 2.01090 22.31802 22.44560 22.57482 31.44604 41.43961 41.50971 52.92641 52.99035 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 87 88 89 90 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|V|V|V|V|V -24.28698 -24.28049 -18.82227 -18.78481 -14.00460 -10.07066 -10.05199 -9.97803 -1.18250 -1.10555 -1.05392 -0.96719 -0.84630 -0.70436 -0.63292 -0.56698 -0.51686 -0.50297 -0.49291 -0.47077 -0.43654 -0.42983 -0.41336 -0.38624 -0.36082 -0.35869 -0.34855 -0.33362 -0.30270 -0.29391 -0.25640 -0.21801 -0.06289 0.02319 0.02741 0.07072 0.10074 0.10937 0.12077 0.14081 0.15113 0.18311 0.18445 0.21499 0.25178 0.28952 0.29548 0.32075 0.33016 0.36443 0.39260 0.39739 0.42231 0.46800 0.50571 0.53426 0.56806 0.58916 0.61356 0.64495 0.71192 0.75315 0.77210 0.79192 0.81639 0.85970 0.90435 0.92259 0.92918 0.95034 0.98960 1.01572 1.05519 1.06689 1.10004 1.13754 1.21689 1.38684 1.56181 1.66071 1.84096 2.01090 22.31802 22.44560 22.57482 31.44604 41.43961 41.50971 52.92641 52.99035 0.57956 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.09567 0.09882 0.00370 -0.00093 0.01106 0.02409 0.03279 -0.02314 -0.02396 0.00663 0.02063 0.01448 -0.00153 0.00012 -0.00097 0.00161 0.00000 0.00070 0.00089 -0.00333 -0.00043 -0.00097 0.00090 -0.00030 -0.00409 -0.01405 0.01571 -0.03123 0.01309 0.00198 0.02258 -0.00808 -0.00558 0.01436 0.00624 0.01940 -0.01793 0.00104 -0.00139 0.00079 0.00293 -0.00092 -0.00941 0.01297 0.00263 0.00316 0.00240 0.00798 0.00468 0.00405 0.01002 0.00599 -0.00118 0.01949 0.00106 0.00406 -0.00098 -0.02323 -0.00835 0.00554 0.00341 0.00066 0.00182 0.00673 0.00192 0.00772 0.02507 0.00548 -0.00992 0.01912 0.00534 0.03102 -0.10143 -0.10144 -0.00106 -0.00101 0.00014 0.00127 -0.00199 0.00232 -1.31330 -1.13384 0.46068 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.12680 0.13102 0.00493 -0.00125 0.01473 0.03217 0.04377 -0.03083 -0.03189 0.00890 0.02740 0.01922 -0.00206 0.00007 -0.00136 0.00214 0.00003 0.00105 0.00110 -0.00443 -0.00059 -0.00135 0.00122 -0.00045 -0.00554 -0.01864 0.02065 -0.04134 0.01775 0.00232 0.02975 -0.01136 -0.00779 0.01941 0.00799 0.02625 -0.02422 0.00194 -0.00330 0.00137 0.00586 -0.00236 -0.01236 0.01666 0.00262 0.00485 0.00375 0.01152 0.00683 0.00620 0.01455 0.00829 -0.00096 0.02687 0.00267 0.00675 -0.00059 -0.03381 -0.01302 0.00895 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0.00176 -0.00218 0.00019 0.00953 -0.00595 -0.00944 -0.03312 0.04805 0.08631 -0.02714 -0.02391 0.02640 -0.03694 -0.01335 -0.03289 0.01670 0.04698 0.05525 0.02013 0.06679 0.00803 -0.02386 -0.01214 0.00851 0.05648 -0.01285 1.03154 0.88179 -0.04139 0.00681 0.11976 -0.51387 -0.08764 -0.59114 -0.27975 -0.11850 0.41776 -0.52685 0.13949 0.11715 -0.22946 0.14103 0.51611 -0.51929 -0.04706 0.17758 -0.17091 0.26839 0.08923 -0.17644 -0.07817 -0.06600 -0.00499 -0.61011 -0.19239 -0.45277 1.57867 -0.43661 -0.32737 0.33175 -0.36446 -0.94197 -0.13337 -0.39167 -0.32975 -0.31967 0.17087 -0.28091 0.25521 -0.63377 -0.18561 0.28494 0.31399 0.13086 0.19866 -0.02614 -0.01479 -0.07985 -0.01640 -0.00156 0.00495 -0.01054 -0.01753 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 12 H 1S 2S 13 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 87 88 89 90 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|12 H 1S|2S|13 H 1S|2S 1.13094 0.86135 1.02441 0.90501 1.42208 1.40540 1.11830 0.49226 0.50132 0.30197 1.13094 0.86135 1.02442 0.90405 1.42003 1.12607 1.40024 0.48405 0.30809 0.49499 1.13232 0.85942 0.95272 0.87011 1.16427 1.07802 1.22325 0.38806 0.27356 0.45219 1.13247 0.85921 0.97712 0.82292 1.12401 1.22992 1.05346 0.33050 0.39194 0.26706 1.15937 0.83106 0.84181 0.78108 1.14695 0.90051 1.02012 0.44925 0.18251 0.23640 1.17432 0.81410 0.73382 0.60303 0.86174 0.81668 0.93515 0.07820 0.04218 0.21230 1.17466 0.81389 0.80559 0.43063 0.98630 0.74672 0.69938 0.11451 0.07091 0.05176 1.17459 0.81396 0.81179 0.20445 0.85424 0.79664 0.81641 0.13680 0.10421 0.12385 0.49549 0.23311 0.50743 0.27342 0.50068 0.20633 0.50663 0.20920 0.46829 0.14770 -1.5106 -0.6486 1.6613 2.3372 -43.2699 -44.5480 -47.3836 -4.2948 -1.5838 -2.6567 1.7973 0.5192 -2.3165 -4.2948 -1.5838 -2.6567 5.4289 0.3588 -1.3117 -16.8169 10.7856 4.0356 1.7894 1.8905 -11.5551 9.7557 -453.4738 -313.5065 -169.9773 -48.5234 -18.9799 -5.6707 10.6786 -24.6054 9.6883 -119.6933 -120.7546 -87.6885 -11.7801 -13.3474 2.1452 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0344064 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; 0.000000 2.297990 0.000000 3.778502 3.006099 0.000000 3.254429 3.995718 2.327745 0.000000 2.909489 3.699841 3.681103 2.899162 0.000000 2.436446 2.462815 2.428604 2.482967 1.459432 0.000000 1.437768 1.429036 3.190826 3.390201 2.422711 1.543474 0.000000 2.905493 2.997307 1.392644 1.247371 2.512373 1.546811 2.552276 0.000000 3.355532 2.642423 2.493670 3.270587 2.110851 1.103509 2.134393 2.159436 0.000000 2.062791 2.071788 4.167517 4.334725 2.627043 2.203301 1.102717 3.519832 2.536023 0.000000 2.745583 4.121159 4.038838 2.649655 1.025070 2.089958 2.791570 2.694680 2.986146 3.098135 0.000000 3.921918 4.481595 4.022161 3.316571 1.021816 2.104599 3.315469 2.975725 2.356374 3.446983 1.705419 0.000000 4.376301 3.779807 0.996232 2.429911 4.441917 3.305481 4.026660 1.972037 3.464958 5.058243 4.647431 4.753988 0.000000 2.3796682 1.7598625 1.3865495 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1660 LenP2D= 6296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.59D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -521.453243979930 -521.509650316200 -0.056406336270 -521.563911245473 -0.054260929273 -521.113108898160 0.450802347313 -521.582185893956 -0.469076995796 -521.631433674994 -0.049247781038 -521.632627219922 -0.001193544928 -521.632698567798 -0.000071347876 -521.632704184908 -0.000005617110 -521.632774677191 -0.000070492283 -521.632774715905 -0.000000038714 -521.632774774639 -0.000000058734 -521.632774788434 -0.000000013795 -521.632774799754 -0.000000011320 -521.632774799859 -0.000000000104 -521.632774799873 -0.000000000014 -521.632774799877 -0.000000000005 -521.632774800 17 5.200106236436e+02 -2.055241738575e+03 6.018141543902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94320442e-01 -2.55191174e-01 6.53609665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 8 8 7 6 6 6 1 1 1 1 1 0.001095793 -0.019703034 -0.066411927 0.010215271 0.060017927 0.030233145 -0.002011268 0.028663587 0.011639642 -0.028230430 -0.041376793 -0.047771039 -0.001616664 0.005733048 0.000168306 0.007261262 -0.013724489 0.017440365 -0.006279323 -0.029714804 0.036540569 0.022842622 0.025793017 0.034228674 0.004301462 -0.004089220 -0.016708218 -0.009041765 -0.000645022 0.000141915 0.003333812 -0.002140571 -0.008453678 -0.004540790 -0.004522483 0.008615013 0.002670019 -0.004291163 0.000337234 0.066411927 0.023201695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.650019867413 -521.650061009520 -0.000041142107 -521.650061019845 -0.000000010325 -521.650061254883 -0.000000235038 -521.650061394300 -0.000000139417 -521.650061420620 -0.000000026321 -521.650061420865 -0.000000000244 -521.650061420888 -0.000000000023 -521.650061420895 -0.000000000006 -521.650061421 9 5.194467734003e+02 -2.040902259816e+03 5.951291065925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 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 87 88 89 90 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 V V V V V -24.282328 -24.281166 -18.828830 -18.786196 -14.006044 -10.070609 -10.054469 -9.983363 -1.134303 -1.084308 -1.035584 -0.956935 -0.845237 -0.706348 -0.630547 -0.561233 -0.511708 -0.491572 -0.476161 -0.463088 -0.434763 -0.430434 -0.402750 -0.385540 -0.356091 -0.349779 -0.345241 -0.334403 -0.307031 -0.292040 -0.254290 -0.216125 -0.073024 0.013739 0.024653 0.039931 0.074361 0.102734 0.109767 0.127970 0.150161 0.172417 0.181192 0.200199 0.248111 0.277155 0.296724 0.311507 0.326796 0.356320 0.394633 0.396300 0.420499 0.464971 0.483067 0.522762 0.549448 0.583348 0.618672 0.648840 0.714026 0.760109 0.779263 0.789687 0.817625 0.865829 0.897087 0.912781 0.937748 0.950043 0.999003 1.015371 1.039608 1.060894 1.095198 1.117575 1.204916 1.358104 1.568466 1.654225 1.795221 2.010870 22.312535 22.445974 22.567554 31.442127 41.437072 41.507380 52.900939 52.985900 37.168027 37.168231 29.115900 29.117097 22.049340 15.962162 15.957352 15.957309 3.453831 3.889824 2.521329 2.850382 1.830541 1.902144 2.027083 2.075224 1.435497 2.045380 2.000415 2.070854 2.058573 2.161105 1.824923 1.944735 2.542432 2.989265 2.864734 3.333676 2.707059 2.465337 2.435946 1.797680 2.327944 2.247496 1.594120 3.195584 1.968052 1.456416 1.692165 1.904843 1.980756 1.994282 1.863618 1.592590 2.090616 1.620988 1.646637 2.054942 2.282943 2.073337 1.670904 1.780290 1.695333 2.758258 2.694918 2.547321 2.130998 2.605459 2.622106 2.252058 2.602981 2.989274 2.843302 2.887720 2.780262 3.205518 3.251618 3.020142 3.298226 2.903454 2.918883 3.374107 3.136099 3.169663 2.825757 3.279665 2.948187 3.485902 4.920976 5.240911 6.118619 6.249975 57.406431 57.395403 57.385068 80.073607 105.854587 105.842836 135.444335 135.439052 5.194467734003D+02 PT339.600S 2017-10-24T17:32:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O N C C C H H H H H -0.163050 -0.154239 -0.393927 -0.188613 -0.549060 -0.271539 0.105645 0.163063 0.271402 0.219145 0.292992 0.284170 0.384011 0.00000 -10.07061 -10.05447 -9.98336 -1.13430 -1.08431 -1.03558 -0.95693 -0.84524 -0.70635 -0.63055 -0.56123 -0.51171 -0.49157 -0.47616 -0.46309 -0.43476 -0.43043 -0.40275 -0.38554 -0.35609 -0.34978 -0.34524 -0.33440 -0.30703 -0.29204 -0.25429 -0.21612 -0.07302 0.01374 0.02465 0.03993 0.07436 0.10273 0.10977 0.12797 0.15016 0.17242 0.18119 0.20020 0.24811 0.27716 0.29672 0.31151 0.32680 0.35632 0.39463 0.39630 0.42050 0.46497 0.48307 0.52276 0.54945 0.58335 0.61867 0.64884 0.71403 0.76011 0.77926 0.78969 0.81763 0.86583 0.89709 0.91278 0.93775 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0.48434 -0.28183 0.54208 -0.08350 0.00424 0.57443 0.28972 -0.02065 0.18334 -0.34366 0.24218 0.48518 -0.56827 -0.09184 0.27253 0.03510 -0.28748 0.14876 -0.23792 -0.01127 -0.10184 -0.04262 -0.60225 -0.18107 0.90544 -1.33367 -0.11660 0.55889 0.50924 0.13944 -0.64772 -0.76290 0.19471 -0.00746 0.44541 -0.21410 -0.50503 0.15897 -0.59216 0.15419 0.25270 0.32228 0.14611 0.21049 -0.02713 -0.02240 -0.07491 -0.01835 -0.00576 0.00212 -0.00790 -0.01902 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 12 H 1S 2S 13 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 87 88 89 90 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|12 H 1S|2S|13 H 1S|2S 1.13102 0.86132 1.02621 0.92225 1.41923 1.38665 1.10226 0.49961 0.50526 0.34273 1.13102 0.86131 1.02697 0.91916 1.42134 1.09387 1.39444 0.49784 0.33512 0.50447 1.13238 0.85935 0.95694 0.88330 1.16283 1.07118 1.20906 0.38818 0.28895 0.44318 1.13256 0.85913 0.98065 0.84608 1.12574 1.20389 1.04038 0.35800 0.40116 0.26629 1.15924 0.83127 0.82698 0.75735 1.19619 0.90140 1.00006 0.51489 0.17504 0.21310 1.17431 0.81414 0.73658 0.58594 0.85910 0.81880 0.94444 0.07562 0.03902 0.20915 1.17483 0.81381 0.80347 0.46063 0.98129 0.68656 0.70018 0.11047 0.06080 0.07051 1.17470 0.81395 0.81331 0.23154 0.82796 0.77931 0.81084 0.14453 0.09539 0.11630 0.50719 0.22050 0.51100 0.25720 0.49179 0.19547 0.49912 0.20761 0.47103 0.14480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O N C C C H H H H H -0.196540 -0.185523 -0.395355 -0.213877 -0.575504 -0.257085 0.137458 0.192151 0.272302 0.231795 0.312742 0.293267 0.384169 0.00000 -6.14494092e-01 -3.35559450e-01 9.86659881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5619 -0.8529 2.5078 3.0751 -43.9291 -43.5804 -46.9139 -3.9337 -0.5344 -3.9006 0.8787 1.2274 -2.1061 -3.9337 -0.5344 -3.9006 3.7803 -3.5612 4.1585 -17.4295 11.7594 6.3355 3.8954 -0.9346 -7.8768 8.4554 -453.1106 -316.3708 -173.8224 -37.0447 -9.7986 1.9537 -3.4086 -19.2005 -1.7350 -122.6000 -122.7287 -84.6437 -13.1938 -9.4116 6.5435 0 -521.6500614 5.318E-9 9.698E-5 0.653298,0.9125417,-1.5658397,-2.9245753,-0.397278,-2.9000189 C01 [X(C3H5F2N1O2)] -0.6144941 -0.3355594 0.9866599 @ -0.000003927 0.000091817 0.000191063 -0.000010160 0.000197007 -0.000001666 -0.000025754 0.000165532 0.000105149 0.000008998 0.000070914 0.000062680 0.000015206 0.000023688 -0.000000016 -0.000025289 -0.000006846 -0.000025301 -0.000031481 -0.000298684 -0.000249589 0.000087639 -0.000234168 -0.000090148 0.000027093 0.000038259 0.000045196 -0.000001622 0.000016911 0.000017791 -0.000007249 -0.000023748 0.000013895 -0.000010578 -0.000019065 -0.000036093 -0.000022876 -0.000021617 -0.000032960 120.0344064 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000189179 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H5F2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0344064 0 1 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6287.inp" -scrdir="/scratch/" chk=000189179-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 000189179 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 16 16 14 12 12 12 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 0 0 0 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 (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| 0.000303 0.000100 0.004090 0.001975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.482934e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 404.6763384205 90 212 90 32 32 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0344064 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; 0.000000 2.297990 0.000000 3.778502 3.006099 0.000000 3.254429 3.995718 2.327745 0.000000 2.909489 3.699841 3.681103 2.899161 0.000000 2.436446 2.462815 2.428604 2.482967 1.459432 0.000000 1.437768 1.429035 3.190826 3.390201 2.422710 1.543474 0.000000 2.905493 2.997307 1.392645 1.247370 2.512373 1.546812 2.552276 0.000000 3.355531 2.642422 2.493671 3.270587 2.110851 1.103508 2.134393 2.159437 0.000000 2.062791 2.071789 4.167517 4.334724 2.627042 2.203301 1.102718 3.519832 2.536022 0.000000 2.745583 4.121160 4.038839 2.649655 1.025069 2.089959 2.791570 2.694680 2.986146 3.098136 0.000000 3.921919 4.481595 4.022162 3.316571 1.021817 2.104599 3.315470 2.975725 2.356374 3.446984 1.705419 0.000000 4.376302 3.779807 0.996233 2.429911 4.441918 3.305482 4.026661 1.972038 3.464959 5.058244 4.647432 4.753989 0.000000 C3H5F2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0344064 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(4,5)/CRV:3.3,8.1/rA:13FFOO1NCCC3HHHHH/rB:;;;;s5;s1s2s6;s3s4s6;s6;s7;s5;s5;s3;/rC:;;;;;;;;;;;;; 2.3796685 1.7598629 1.3865496 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= 1711 NPrTT= 8961 LenC2= 1660 LenP2D= 6296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.59D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -521.462427475712 -521.515273594450 -0.052846118738 -521.553469193374 -0.038195598924 -521.148462699669 0.405006493705 -521.613848630834 -0.465385931166 -521.644808336621 -0.030959705786 -521.649896132566 -0.005087795945 -521.650059804101 -0.000163671535 -521.650067801755 -0.000007997654 -521.650069209328 -0.000001407574 -521.650067209010 0.000002000318 -521.650067258356 -0.000000049346 -521.650067243093 0.000000015263 -521.650067274535 -0.000000031442 -521.650067278341 -0.000000003807 -521.650067278498 -0.000000000156 -521.650067278500 -0.000000000002 -521.650067278500 0.000000000000 -521.650067279 18 5.194467240740e+02 -2.040902231097e+03 5.951291013245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9324418. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.42D-15 2.38D-09 XBig12= 6.19D+01 4.04D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.42D-15 2.38D-09 XBig12= 1.22D+01 9.67D-01. 39 vectors produced by pass 2 Test12= 4.42D-15 2.38D-09 XBig12= 6.52D-02 3.82D-02. 39 vectors produced by pass 3 Test12= 4.42D-15 2.38D-09 XBig12= 4.78D-05 1.07D-03. 27 vectors produced by pass 4 Test12= 4.42D-15 2.38D-09 XBig12= 5.31D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 4.42D-15 2.38D-09 XBig12= 5.04D-13 7.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 187 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.796 2.433 51.730 -3.934 2.690 42.011 61.794 -1.375 90.502 -10.903 18.304 78.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.400S 2017-10-24T17:33:36.000+02:00 -24.28233 -24.28116 -18.82883 -18.78620 -14.00605 -10.07061 -10.05447 -9.98336 -1.13430 -1.08431 -1.03558 -0.95694 -0.84524 -0.70635 -0.63055 -0.56123 -0.51171 -0.49157 -0.47616 -0.46309 -0.43476 -0.43043 -0.40275 -0.38554 -0.35609 -0.34978 -0.34524 -0.33440 -0.30703 -0.29204 -0.25429 -0.21613 -0.07303 0.01374 0.02465 0.03993 0.07436 0.10273 0.10976 0.12797 0.15016 0.17241 0.18119 0.20019 0.24810 0.27715 0.29671 0.31150 0.32678 0.35632 0.39463 0.39630 0.42049 0.46497 0.48306 0.52275 0.54944 0.58334 0.61867 0.64883 0.71402 0.76011 0.77927 0.78970 0.81764 0.86584 0.89709 0.91278 0.93774 0.95004 0.99900 1.01537 1.03961 1.06089 1.09519 1.11756 1.20491 1.35810 1.56847 1.65422 1.79521 2.01086 22.31253 22.44597 22.56755 31.44212 41.43707 41.50738 52.90094 52.98590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O N C C C H H H H H -0.196535 -0.185520 -0.395350 -0.213873 -0.575512 -0.257146 0.137453 0.192166 0.272323 0.231798 0.312755 0.293275 0.384167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F F O O N C C C -0.196535 -0.185520 -0.011184 -0.213873 0.030518 0.015177 0.369251 0.192166 0.00000 -5.67519123e-01 3.13895695e-01 -1.02133866e+00 4.37959610e+01 2.43290008e+00 5.17296791e+01 -3.93376688e+00 2.68963932e+00 4.20112596e+01 -9.0017 -0.0009 -0.0006 -0.0003 8.1106 10.9375 30.0540 80.3714 148.0229 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 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 29.7984 80.3596 148.0225 201.3603 241.8313 283.5222 355.4455 405.5058 478.9805 524.3586 604.8402 638.1121 656.8937 739.8606 778.4631 936.3013 979.8116 1044.9794 1060.5711 1129.9237 1187.3744 1232.8928 1276.1188 1293.2042 1341.5595 1370.6686 1651.7101 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