Gaussian 09 GINC-KIMIK2020 CBGUSER 000210920 EM64L-G09RevD.01 20-Nov-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 167.10910959999995 0 1 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21158.inp" -scrdir="/scratch/" chk=000210920.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 000210920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 19 19 16 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 0 2 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 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 R14 R15 R16 R17 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 10 10 7 16 9 17 18 10 11 9 12 13 14 15 1.826 1.8216 1.3399 1.3403 1.3397 1.3934 0.9927 1.4934 1.0152 1.0151 1.5434 1.1193 1.5289 1.1055 1.1114 1.1156 1.1132 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 7 9 9 17 1 1 1 5 5 10 1 1 1 9 9 12 6 6 6 8 8 14 2 2 2 3 3 4 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 16 17 18 18 5 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 3 4 7 4 7 7 101.6483 112.6761 110.545 110.9246 107.3278 111.3667 102.9898 113.6969 112.9974 103.8245 112.2808 106.6402 110.0549 110.84 111.9736 110.6103 106.7743 107.5252 108.2716 113.1799 110.2321 110.8901 106.7167 104.4671 104.6328 114.4672 104.5677 114.1963 113.4159 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|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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 8 8 8 7 7 7 16 16 16 17 17 17 18 18 18 1 1 1 5 5 5 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 8 8 8 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 5 10 11 9 12 13 1 10 11 8 14 15 8 14 15 2 3 4 2 3 4 2 3 4 6 14 15 6 14 15 6 14 15 62.3549 -176.2598 -54.5121 -153.2529 85.089 -32.7962 52.3048 -63.0519 175.0365 -165.6538 -46.5644 71.5274 75.4108 -165.4998 -47.408 -175.5025 -55.1463 64.5295 -55.2314 65.1248 -175.1994 61.7967 -177.8471 -58.1713 179.7803 61.9543 -56.0016 -59.7861 -177.6121 64.432 59.1763 -58.6498 -176.6056 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|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 89 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 2966 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00220 0.00243 0.00377 0.00735 0.01266 0.01688 0.04269 0.05065 0.05414 0.05508 0.05725 0.06142 0.07872 0.08365 0.08773 0.09497 0.10943 0.12363 0.13597 0.15921 0.15996 0.16534 0.18699 0.18908 0.21206 0.21779 0.22103 0.23252 0.25048 0.25125 0.25503 0.28388 0.29473 0.31467 0.31977 0.32036 0.32101 0.32557 0.32744 0.33109 0.43656 0.45126 0.46947 0.49173 0.49903 0.57302 0.58850 RFO step: Lambda=-3.22517757D-08. 1 2 0.00049114 0.00000020 0.00000116 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.58673 3.60640 2.66522 2.68400 2.65941 2.72590 1.87775 2.77609 1.92651 1.92898 2.91240 2.07907 2.91366 2.08570 2.08097 2.08800 2.10585 1.67379 1.90804 2.03624 2.03119 1.98969 1.98307 1.90554 1.90178 1.93634 1.84347 1.89054 1.90515 1.88422 1.88659 1.93897 1.92904 1.91851 1.90804 1.89849 1.98286 1.89973 1.91066 1.86214 1.86151 1.86185 1.94470 1.87347 1.94141 1.97492 1.22257 -2.88915 -0.82745 -2.84743 1.32615 -0.74841 0.98180 -1.17295 3.06537 -2.45510 -0.38279 1.68830 1.39833 -2.81254 -0.74145 3.06058 -1.14796 0.96265 -1.02398 1.05067 -3.12191 0.99185 3.06650 -1.10608 -3.09387 1.11778 -0.91153 -1.01803 -3.08957 1.16431 1.11658 -0.95496 -2.98426 0.00003 0.00002 0.00000 -0.00010 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00011 -0.00006 0.00018 -0.00007 -0.00002 0.00009 0.00003 0.00002 -0.00022 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00012 0.00000 -0.00006 -0.00009 -0.00012 -0.00007 0.00004 -0.00018 0.00011 -0.00005 0.00015 0.00000 -0.00006 0.00001 -0.00002 0.00003 0.00004 -0.00008 -0.00002 -0.00002 0.00004 0.00003 0.00006 -0.00005 -0.00009 0.00006 -0.00004 0.00008 0.00002 -0.00015 -0.00002 0.00008 -0.00055 -0.00049 -0.00051 -0.00047 -0.00055 -0.00076 -0.00060 -0.00062 -0.00057 -0.00021 -0.00023 -0.00018 -0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00006 0.00010 0.00012 -0.00005 0.00000 -0.00010 -0.00014 -0.00008 -0.00019 -0.00008 -0.00003 -0.00013 0.00012 0.00003 -0.00001 -0.00017 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00004 -0.00007 0.00009 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00006 -0.00002 0.00001 0.00009 -0.00010 0.00049 0.00036 0.00037 -0.00009 -0.00011 -0.00007 -0.00057 -0.00046 -0.00048 0.00002 0.00004 0.00002 0.00020 0.00022 0.00021 0.00072 0.00088 0.00088 0.00061 0.00077 0.00078 0.00068 0.00084 0.00084 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 0.00022 0.00004 0.00010 -0.00023 0.00021 -0.00012 -0.00002 0.00010 0.00002 0.00001 -0.00021 0.00000 -0.00008 0.00001 -0.00001 0.00001 -0.00002 -0.00010 0.00000 -0.00011 -0.00013 -0.00014 -0.00010 0.00001 -0.00013 0.00004 0.00004 0.00015 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00000 -0.00008 -0.00004 0.00000 0.00006 0.00002 0.00005 0.00004 -0.00015 0.00004 -0.00002 0.00017 -0.00009 0.00035 0.00033 0.00045 -0.00065 -0.00061 -0.00058 -0.00104 -0.00101 -0.00123 -0.00059 -0.00058 -0.00055 -0.00001 -0.00001 0.00002 0.00068 0.00087 0.00090 0.00058 0.00078 0.00081 0.00074 0.00094 0.00096 -0.00010 -0.00004 -0.00014 -0.00017 -0.00011 -0.00021 -0.00014 -0.00008 -0.00018 3.58695 3.60644 2.66531 2.68378 2.65962 2.72578 1.87774 2.77619 1.92653 1.92899 2.91220 2.07907 2.91359 2.08571 2.08096 2.08800 2.10584 1.67370 1.90804 2.03613 2.03106 1.98955 1.98298 1.90555 1.90165 1.93638 1.84351 1.89069 1.90516 1.88416 1.88659 1.93896 1.92909 1.91852 1.90796 1.89845 1.98286 1.89979 1.91068 1.86218 1.86155 1.86170 1.94474 1.87344 1.94158 1.97483 1.22292 -2.88881 -0.82700 -2.84808 1.32554 -0.74899 0.98076 -1.17396 3.06414 -2.45569 -0.38337 1.68775 1.39832 -2.81255 -0.74143 3.06126 -1.14709 0.96355 -1.02339 1.05145 -3.12110 0.99260 3.06743 -1.10512 -3.09397 1.11774 -0.91167 -1.01820 -3.08968 1.16410 1.11644 -0.95504 -2.98445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.001775 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.994019e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 10 10 7 16 9 17 18 10 11 9 12 13 14 15 1.898 1.9084 1.4104 1.4203 1.4073 1.4425 0.9937 1.469 1.0195 1.0208 1.5412 1.1002 1.5418 1.1037 1.1012 1.1049 1.1144 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 7 9 9 17 1 1 1 5 5 10 1 1 1 9 9 12 6 6 6 8 8 14 2 2 2 3 3 4 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 16 17 18 18 5 10 11 10 11 11 9 12 13 12 13 13 8 14 15 14 15 15 3 4 7 4 7 7 95.9013 109.3224 116.6681 116.3786 114.001 113.6218 109.1794 108.9639 110.9441 105.6233 108.32 109.1572 107.9577 108.0934 111.0946 110.5257 109.9227 109.3224 108.7752 113.6096 108.8467 109.4726 106.6926 106.6567 106.6761 111.4231 107.3418 111.2345 113.1545 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 8 8 8 7 7 7 16 16 16 17 17 17 18 18 18 1 1 1 5 5 5 11 11 11 1 1 1 12 12 12 13 13 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 8 8 8 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 5 10 11 9 12 13 1 10 11 8 14 15 8 14 15 2 3 4 2 3 4 2 3 4 6 14 15 6 14 15 6 14 70.0482 -165.5359 -47.4094 -163.1456 75.9829 -42.8809 56.2529 -67.2053 175.6329 -140.6668 -21.9321 96.7324 80.1186 -161.1467 -42.4821 175.3585 -65.7732 55.1557 -58.6695 60.1988 -178.8723 56.829 175.6974 -63.3738 -177.2657 64.0441 -52.2266 -58.3288 -177.019 66.7103 63.9753 -54.715 -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|-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 0 0 0 0 167.10910959999995 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.908192 0.000000 2.905227 2.118728 0.000000 2.996216 2.120592 2.119992 0.000000 2.670177 2.886598 2.962271 3.628253 0.000000 4.036821 7.616420 6.753238 6.952487 5.231727 0.000000 1.826031 2.427025 2.423693 2.412514 1.393368 5.209729 0.000000 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0.00352 -0.01377 -0.01466 -0.02586 0.01528 0.00765 -0.00355 0.00009 -0.00449 -0.03628 -0.12544 0.04397 -0.03194 0.03171 0.06533 -0.04628 0.00308 0.01921 0.03199 0.00942 -0.08309 -0.06059 0.05418 0.03926 0.00342 -0.00902 0.03030 -0.01729 -0.31119 0.19788 -0.58740 -0.39025 0.00840 -0.70039 0.23671 1.03537 0.46444 1.04980 -0.05396 -0.58809 0.10470 -0.27807 -0.37130 -0.29979 -0.58361 -0.07800 0.07560 0.04270 0.02926 0.01189 -0.08197 -0.22995 -0.16129 0.19720 -0.36544 0.16760 -0.45051 -0.21594 -0.49676 -0.02468 0.28277 -0.13364 -0.65263 -0.82992 -0.76164 -0.79892 -0.09721 0.20266 -0.32834 0.29233 -0.26603 0.47351 -0.32858 -1.14127 -1.49499 0.31351 -0.70801 0.49743 0.24909 -0.09387 -0.15989 -0.16761 -0.17447 0.03647 -0.19527 -0.16661 -0.48834 0.13035 -0.05416 -0.02199 0.00217 -0.09158 0.01520 0.00402 0.08386 -0.11615 -0.02989 -0.01532 -0.04405 -0.04469 -0.08093 -0.00242 -0.00082 0.00088 0.01074 -0.02359 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00011 -0.00008 -0.00025 0.00016 -0.00001 0.00001 -0.00002 -0.00008 -0.00004 0.00023 0.11444 -0.03793 -0.04950 -0.05663 0.04615 0.05050 -0.05028 0.01717 0.03201 0.12161 0.12852 0.00555 0.00799 -0.02926 -0.11811 -0.10025 -0.05441 -0.00495 -0.01534 -0.00766 0.06686 -0.03472 -0.08615 -0.00641 0.00116 -0.00440 0.05738 -0.00563 -0.01087 0.00875 -0.05966 -0.04140 -0.01672 0.06813 0.05545 -0.03659 -0.01699 -0.01377 0.04856 0.01973 0.03688 0.01948 0.00485 -0.07281 -0.02697 -0.00241 -0.01430 -0.11205 0.06683 -0.00639 -0.00694 0.00269 0.08061 -0.03608 -0.00665 0.04912 -0.10934 -0.12570 0.06505 0.10960 0.21871 -0.02767 0.04194 -0.13960 -0.01931 -0.07354 -0.04804 0.03027 -0.03778 0.06564 0.06646 -0.03461 -0.07960 -0.09204 0.26586 -0.78347 -0.90272 0.15118 -0.07241 -0.05783 -0.07319 0.10029 0.15766 -0.07306 0.09053 0.06317 0.41052 0.55266 -0.00017 -0.01017 0.01427 0.02544 -0.00173 0.00305 -0.01925 0.02234 0.00296 0.00080 0.00772 -0.00093 -0.00577 -0.00024 -0.00052 0.00097 -0.00117 0.00408 0.00003 -0.00004 0.00001 -0.00006 0.00001 0.00164 0.00032 0.00022 0.00098 -0.00059 0.00053 -0.00085 0.00032 -0.00049 -0.00015 -0.00136 -0.00018 -0.00048 0.00993 -0.00442 -0.00640 -0.01825 0.01641 0.02099 -0.02738 0.00920 0.02067 0.08988 0.08821 0.00878 0.00437 -0.02210 -0.08890 -0.08614 -0.04869 -0.00217 -0.01120 -0.00626 0.06658 -0.04946 -0.08998 0.00355 -0.00959 -0.01248 0.02615 0.05603 -0.20595 0.13396 -0.70279 -0.42392 -0.50338 0.94365 0.52820 -0.32921 -0.38110 0.10484 0.54071 0.23551 1.10100 0.66161 -0.07768 0.17588 -0.09068 -0.01007 -0.25768 -0.36723 0.27831 -0.02201 -0.08568 -0.22677 -0.11428 -0.03270 -0.06482 0.07811 -0.39343 -0.24028 0.40213 0.55993 1.24143 -0.04491 0.43705 -0.32517 0.07666 0.35159 0.05377 -0.28696 -0.31531 -0.29666 0.01839 0.09848 0.04026 0.29791 -0.40672 1.32619 1.40292 0.05950 0.40949 0.20823 -0.06850 -0.18504 -0.13707 0.10391 0.09336 0.12811 0.17212 -0.42783 0.01585 0.01013 -0.06335 -0.07416 0.03789 -0.03878 0.06934 -0.03470 -0.01946 -0.00462 -0.01054 0.04591 -0.07452 0.00014 0.00071 -0.00600 0.00584 -0.00740 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22737 0.97714 1.00898 1.07211 0.85235 1.78931 1.80060 1.80734 0.21226 0.21050 0.20949 0.58457 0.72866 0.81517 0.31609 0.62249 0.80752 1.13096 0.86127 1.03004 0.89182 1.19847 1.33788 1.41018 0.34457 0.43198 0.49096 1.13095 0.86129 1.02930 0.89246 1.41842 1.38815 1.14123 0.48929 0.47804 0.29961 1.13096 0.86127 1.02987 0.89142 1.40033 1.19500 1.35133 0.47684 0.34101 0.44766 1.13229 0.85951 0.94637 0.87637 1.32879 1.09760 1.04056 0.52587 0.32138 0.23017 1.15942 0.83102 0.84618 0.78801 0.91706 1.18399 0.95056 0.17910 0.53199 0.16124 1.17436 0.81416 0.73321 0.71197 0.85632 0.78493 0.94859 0.09019 0.09502 0.31007 1.17430 0.81417 0.72349 0.75341 0.81087 0.93790 0.91867 0.06190 0.22797 0.20293 1.17436 0.81433 0.72941 0.63071 0.79508 0.91283 0.90798 0.05120 0.18361 0.17673 1.17466 0.81385 0.83086 0.18711 0.87776 0.76170 0.73288 0.07060 0.09050 0.07007 0.50005 0.19371 0.51113 0.22930 0.50107 0.20222 0.50959 0.26272 0.51345 0.27742 0.47551 0.15856 0.51000 0.21269 0.51095 0.22794 -3.9367 0.3877 0.0536 3.9561 -59.6530 -72.3478 -61.0803 -7.4423 0.4528 2.8303 4.7074 -7.9874 3.2801 -7.4423 0.4528 2.8303 -24.2304 -0.6692 -11.1230 24.0836 32.5150 -7.9845 13.0714 -9.5399 -12.5722 -5.1528 -1881.0495 -336.7890 -175.3525 -131.7603 52.3067 9.8927 11.1614 36.7165 7.1939 -472.1640 -374.3478 -77.1519 23.4367 13.3013 -3.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10910959999995 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.100116 0.000000 3.193177 2.270419 0.000000 3.102476 2.260258 2.278015 0.000000 2.806659 2.883430 2.899304 3.713196 0.000000 4.148377 7.670444 7.203814 6.987009 5.458848 0.000000 1.898015 2.439719 2.445023 2.461990 1.442486 5.261119 0.000000 1.908427 5.235151 4.856487 4.600750 3.283123 2.456481 2.826551 0.000000 2.819682 6.642041 5.914077 5.796677 4.564775 1.469044 4.214097 1.541844 0.000000 2.810638 1.410371 1.420313 1.407299 2.458727 6.674209 1.541178 4.223345 5.512207 0.000000 2.483969 2.661643 3.371635 2.740283 2.036173 5.182675 1.100197 2.832656 4.354515 2.156757 0.000000 2.481751 5.322822 5.312639 4.583738 3.797183 2.713771 3.111102 1.103705 2.195540 4.426358 2.735598 0.000000 2.481954 5.125357 4.915966 4.977185 2.746836 2.749253 2.782920 1.101203 2.186454 4.307452 2.785653 1.805302 0.000000 3.011487 6.819016 5.818408 6.112639 4.523697 2.103282 4.414281 2.167670 1.104920 5.664906 4.782089 3.094531 2.476258 0.000000 2.912549 6.924051 6.053865 5.722280 5.199615 2.170531 4.587124 2.182806 1.114370 5.688005 4.752757 2.578250 3.097588 1.780452 0.000000 2.915755 3.268093 2.620883 3.996157 0.993663 5.726163 2.004164 3.659158 4.714491 2.701426 2.873680 4.371040 3.172551 4.451676 5.313809 0.000000 4.893593 8.467832 7.871160 7.848591 6.084538 1.019466 6.041783 3.306862 2.131138 7.461295 6.051166 3.702902 3.440908 2.316197 2.778740 6.244884 0.000000 4.600591 8.023193 7.721404 7.211328 6.046087 1.020770 5.682992 2.900837 2.128983 7.055897 5.443032 2.765616 3.343048 2.988566 2.472492 6.422334 1.711095 0.000000 2.5344327 0.4593162 0.4362541 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= 120 120 120 120 120 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 2939 LenP2D= 9807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.93D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -983.819766440806 -983.807844473227 0.011921967579 -984.035629884313 -0.227785411086 -984.038920029662 -0.003290145349 -984.045240727407 -0.006320697745 -984.045429936406 -0.000189208999 -984.045440767622 -0.000010831216 -984.045442876635 -0.000002109013 -984.045518400304 -0.000075523668 -984.045518495497 -0.000000095193 -984.045518488629 0.000000006868 -984.045518524572 -0.000000035943 -984.045518525118 -0.000000000546 -984.045518525164 -0.000000000045 -984.045518525159 0.000000000004 -984.045518525 15 9.813733580976e+02 -3.714507014875e+03 1.056804926242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54880771e+00 1.52521016e-01 2.10762581e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 9 9 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.002607989 0.033935583 -0.009723544 0.045045724 -0.051650615 0.014520962 -0.013890535 0.009211802 -0.071950005 0.001990449 0.056926073 0.043560441 0.001149939 -0.037412562 -0.013342940 0.008222704 0.004492693 -0.007087886 0.007298786 0.004803414 0.015688765 -0.011298057 -0.015439495 0.010679085 -0.010901136 -0.008383209 -0.002170858 -0.019382088 -0.016750101 0.021743260 0.004358341 0.009245250 -0.009907690 -0.001618209 0.002344098 -0.000980312 -0.000561874 0.005639877 -0.003633576 0.000665911 0.000572661 0.007048436 0.002333156 0.001299666 0.000473418 0.000079355 0.002523830 0.000745159 -0.009471305 -0.003657702 -0.009903770 -0.001413172 0.002298738 0.014241054 0.071950005 0.019875954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.073250422898 -984.073262638541 -0.000012215643 -984.073262600722 0.000000037819 -984.073262726983 -0.000000126261 -984.073262734172 -0.000000007188 -984.073262734954 -0.000000000782 -984.073262734990 -0.000000000036 -984.073262734982 0.000000000007 -984.073262735 8 9.804687623982e+02 -3.669697249866e+03 1.035149259074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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 V V V V V V V V V V V V V V V V V V V V V -88.097302 -24.314957 -24.314913 -24.312291 -18.803839 -13.986993 -10.161727 -10.021401 -9.942406 -9.933054 -7.698272 -5.721779 -5.716969 -5.707058 -1.200353 -1.124145 -1.121686 -0.979288 -0.813602 -0.750898 -0.703359 -0.636637 -0.596182 -0.553981 -0.530780 -0.528653 -0.520775 -0.467607 -0.448562 -0.436102 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135.437593 135.434511 495.125849 9.804687623981D+02 PT777.900S 2017-11-20T10:54:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F O N C C C C H H H H H H H H 0.217008 -0.128134 -0.128744 -0.125686 -0.358910 -0.548587 -0.518832 -0.625598 -0.376237 0.390016 0.306246 0.259575 0.296714 0.227685 0.209132 0.365935 0.277307 0.261113 0.00000 -13.98699 -10.16173 -10.02140 -9.94241 -9.93305 -7.69827 -5.72178 -5.71697 -5.70706 -1.20035 -1.12414 -1.12169 -0.97929 -0.81360 -0.75090 -0.70336 -0.63664 -0.59618 -0.55398 -0.53078 -0.52865 -0.52077 -0.46761 -0.44856 -0.43610 -0.40525 -0.40357 -0.39842 -0.39425 -0.37533 -0.36986 -0.36571 -0.35329 -0.34738 -0.33017 -0.32469 -0.29537 -0.26515 -0.21413 -0.18977 -0.02839 -0.01077 -0.00428 0.03601 0.05350 0.05785 0.07197 0.09518 0.11039 0.11375 0.13926 0.14137 0.15340 0.17257 0.18498 0.18868 0.21487 0.25667 0.26790 0.27504 0.28578 0.30824 0.31392 0.32563 0.34473 0.35180 0.38316 0.41663 0.45173 0.49242 0.50278 0.54714 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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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74107 1.22731 0.97807 1.00861 1.07612 0.87844 1.78863 1.79979 1.80611 0.21273 0.21101 0.21009 0.56974 0.71261 0.79369 0.36070 0.65068 0.79986 1.13104 0.86122 1.03271 0.91015 1.25295 1.29804 1.35619 0.40265 0.43547 0.47121 1.13104 0.86125 1.03108 0.91274 1.39747 1.40209 1.10742 0.48812 0.50038 0.33502 1.13104 0.86122 1.03296 0.90933 1.41300 1.14957 1.34477 0.49101 0.34977 0.46505 1.13238 0.85943 0.95190 0.89590 1.33786 1.06299 1.03239 0.53082 0.33377 0.23395 1.15920 0.83139 0.82255 0.73752 0.95628 1.17919 0.96747 0.23505 0.49954 0.20619 1.17446 0.81415 0.73214 0.72456 0.84181 0.76043 0.94529 0.08259 0.10206 0.28159 1.17442 0.81413 0.72788 0.74901 0.79063 0.92191 0.90495 0.05770 0.21540 0.21733 1.17434 0.81436 0.72906 0.62310 0.79825 0.91783 0.90594 0.04393 0.18685 0.16788 1.17493 0.81379 0.82602 0.26786 0.87205 0.71385 0.68331 0.06462 0.08606 0.07027 0.50785 0.18672 0.51133 0.23407 0.50739 0.20121 0.51377 0.26173 0.51318 0.27612 0.47743 0.15483 0.49968 0.20904 0.50071 0.22120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F O N C C C C H H H H H H H H 0.174740 -0.151634 -0.166617 -0.147709 -0.371391 -0.594367 -0.459086 -0.573363 -0.361540 0.427226 0.305426 0.254605 0.291399 0.224507 0.210696 0.367740 0.291279 0.278089 0.00000 -1.76141903e+00 1.26616767e-02 -2.19277096e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4771 0.0322 -0.0557 4.4775 -57.1151 -72.1238 -61.6836 -3.7957 -1.0074 3.7073 6.5258 -8.4830 1.9572 -3.7957 -1.0074 3.7073 -49.1224 -3.0696 -7.1048 19.9811 11.8570 -5.1965 10.8990 -8.8439 -11.1133 -5.7086 -1901.3330 -352.4709 -190.0649 4.2109 13.8465 36.0367 9.9002 15.3075 11.2925 -480.9748 -400.7576 -81.2974 37.1584 6.5521 1.4923 0 -984.0732627 7.895E-9 3.056E-5 4.8517574,-6.3069057,1.4551483,-2.8220142,-0.7489513,2.7562914 C01 [X(C4H8F3N1O1S1)] -1.761419 0.0126617 -0.0219277 @ -0.000004217 0.000026112 -0.000028227 0.000008228 0.000016679 0.000009666 -0.000018421 -0.000001742 0.000100942 0.000008392 0.000038453 0.000016650 0.000025720 0.000033837 0.000019420 -0.000011126 -0.000014636 0.000005659 0.000063451 -0.000029170 0.000012583 -0.000044363 -0.000014247 0.000000324 0.000028979 0.000000846 0.000001440 -0.000030484 -0.000050688 -0.000143146 -0.000020878 0.000006179 -0.000000226 0.000004532 0.000005785 -0.000000354 0.000008273 0.000001464 0.000006259 -0.000004843 -0.000009454 -0.000003315 -0.000002229 -0.000005494 -0.000006691 -0.000017027 0.000002582 0.000011570 0.000006192 -0.000002253 0.000008602 -0.000000180 -0.000004253 -0.000011156 167.10910959999995 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210920 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8F3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.10910959999995 0 1 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1907.inp" -scrdir="/scratch/" chk=000210920-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 000210920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 19 19 16 14 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 0 2 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 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| 0.000138 0.000042 0.063265 0.024431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.537387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.0059548746 124 284 124 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10910959999995 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.100116 0.000000 3.193177 2.270419 0.000000 3.102475 2.260258 2.278015 0.000000 2.806659 2.883430 2.899305 3.713196 0.000000 4.148376 7.670444 7.203813 6.987008 5.458848 0.000000 1.898015 2.439719 2.445024 2.461990 1.442486 5.261119 0.000000 1.908427 5.235150 4.856487 4.600750 3.283123 2.456481 2.826550 0.000000 2.819682 6.642041 5.914077 5.796677 4.564775 1.469043 4.214097 1.541845 0.000000 2.810639 1.410371 1.420314 1.407299 2.458727 6.674209 1.541179 4.223345 5.512207 0.000000 2.483970 2.661643 3.371635 2.740284 2.036173 5.182674 1.100196 2.832655 4.354515 2.156757 0.000000 2.481752 5.322822 5.312640 4.583738 3.797183 2.713771 3.111102 1.103705 2.195540 4.426358 2.735598 0.000000 2.481954 5.125357 4.915967 4.977185 2.746836 2.749252 2.782920 1.101202 2.186454 4.307452 2.785653 1.805302 0.000000 3.011487 6.819016 5.818409 6.112638 4.523698 2.103281 4.414281 2.167670 1.104919 5.664906 4.782089 3.094531 2.476258 0.000000 2.912549 6.924051 6.053864 5.722279 5.199615 2.170530 4.587124 2.182806 1.114370 5.688005 4.752756 2.578250 3.097587 1.780452 0.000000 2.915755 3.268093 2.620883 3.996157 0.993664 5.726163 2.004164 3.659157 4.714491 2.701426 2.873680 4.371041 3.172552 4.451676 5.313808 0.000000 4.893593 8.467832 7.871161 7.848591 6.084538 1.019466 6.041782 3.306863 2.131138 7.461296 6.051166 3.702901 3.440908 2.316197 2.778739 6.244884 0.000000 4.600590 8.023192 7.721404 7.211327 6.046087 1.020771 5.682992 2.900837 2.128983 7.055897 5.443031 2.765615 3.343048 2.988566 2.472492 6.422334 1.711095 0.000000 C4H8F3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10910959999995 AuxInfo=1/0/N:9,8,7,10,2,3,4,6,5,1/E:(5,6,7)/rA:18SFFFONCCCCHHHHHHHH/rB:;;;;;s1s5;s1;s6s8;s2s3s4s7;s7;s8;s8;s9;s9;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 2.5344322 0.4593163 0.4362541 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= 3240 NPrTT= 16164 LenC2= 2939 LenP2D= 9807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.93D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -983.831013211087 -983.239596999688 0.591416211400 -983.979701569396 -0.740104569709 -984.059511234466 -0.079809665069 -984.069654822349 -0.010143587883 -984.072783415179 -0.003128592830 -984.073014521968 -0.000231106789 -984.073115910230 -0.000101388262 -984.073125961443 -0.000010051213 -984.073128998682 -0.000003037239 -984.073269088653 -0.000140089971 -984.073269205476 -0.000000116823 -984.073269218823 -0.000000013347 -984.073269254611 -0.000000035789 -984.073269257279 -0.000000002668 -984.073269257314 -0.000000000035 -984.073269257314 0.000000000000 -984.073269257 17 9.804687489933e+02 -3.669697158725e+03 1.035149185600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31048669. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.24D-15 1.75D-09 XBig12= 1.06D+02 3.75D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.24D-15 1.75D-09 XBig12= 2.19D+01 9.65D-01. 54 vectors produced by pass 2 Test12= 6.24D-15 1.75D-09 XBig12= 1.35D-01 5.16D-02. 54 vectors produced by pass 3 Test12= 6.24D-15 1.75D-09 XBig12= 1.14D-04 1.61D-03. 34 vectors produced by pass 4 Test12= 6.24D-15 1.75D-09 XBig12= 2.17D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 6.24D-15 1.75D-09 XBig12= 1.18D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 6.24D-15 1.75D-09 XBig12= 3.99D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.960 2.537 64.562 2.072 -1.773 60.840 141.300 6.569 119.927 4.155 -8.470 104.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.600S 2017-11-20T10:56:44.000+01:00 -88.09731 -24.31496 -24.31491 -24.31229 -18.80384 -13.98699 -10.16173 -10.02140 -9.94240 -9.93305 -7.69828 -5.72178 -5.71697 -5.70706 -1.20036 -1.12415 -1.12169 -0.97929 -0.81360 -0.75090 -0.70336 -0.63664 -0.59618 -0.55398 -0.53078 -0.52865 -0.52078 -0.46761 -0.44856 -0.43610 -0.40525 -0.40357 -0.39842 -0.39425 -0.37533 -0.36987 -0.36571 -0.35330 -0.34738 -0.33017 -0.32469 -0.29537 -0.26515 -0.21414 -0.18977 -0.02839 -0.01077 -0.00428 0.03601 0.05350 0.05785 0.07197 0.09517 0.11039 0.11375 0.13926 0.14137 0.15340 0.17257 0.18498 0.18867 0.21487 0.25666 0.26790 0.27503 0.28577 0.30824 0.31393 0.32563 0.34473 0.35180 0.38316 0.41663 0.45174 0.49242 0.50278 0.54714 0.57928 0.60525 0.62563 0.64819 0.69069 0.69452 0.73746 0.75802 0.77554 0.80112 0.84339 0.88055 0.89058 0.90460 0.92677 0.93211 0.94713 0.95547 0.97657 1.01445 1.03315 1.06889 1.08216 1.09502 1.12747 1.14901 1.15395 1.21184 1.36340 1.56828 1.79642 1.85929 2.12314 5.12834 5.13855 5.25321 7.34451 22.25255 22.48489 22.49960 22.60533 31.44086 41.44447 52.89773 52.92013 53.02941 191.57882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F O N C C C C H H H H H H H H 0.174741 -0.151640 -0.166612 -0.147711 -0.371397 -0.594357 -0.459070 -0.573393 -0.361543 0.427244 0.305414 0.254605 0.291405 0.224508 0.210699 0.367741 0.291277 0.278087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S F F F O N C C C C 0.174741 -0.151640 -0.166612 -0.147711 -0.003656 -0.024993 -0.153656 -0.027383 0.073665 0.427244 0.00000 -1.76011242e+00 4.06021859e-02 5.81430567e-02 1.00959509e+02 2.53664897e+00 6.45624574e+01 2.07183931e+00 -1.77322694e+00 6.08402536e+01 0.0011 0.0013 0.0020 4.2943 7.2645 16.6888 27.8307 42.9397 60.4538 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 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|A|A|A|A|A|A|A|A|A|A|A|A 26.8738 42.8970 60.4212 85.3343 111.9151 134.1844 173.0554 216.3032 233.6309 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