Gaussian 09 GINC-KIMIK2031 CBGUSER 000177591 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 116.16149999999999 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3482.inp" -scrdir="/scratch/" chk=000177591.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 000177591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 16 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 4 4 4 4 5 6 6 5 12 6 14 5 13 5 6 7 8 9 10 11 1.8186 1.3409 1.8182 1.3411 1.4229 0.9721 1.5342 1.5315 1.0991 1.0989 1.0953 1.0945 1.0929 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 5 6 5 5 5 5 6 6 7 1 1 1 3 3 4 2 2 2 4 4 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 14 13 6 7 8 7 8 8 3 4 9 4 9 9 4 10 11 10 11 11 96.5354 96.4978 106.7212 114.2995 108.941 107.9444 110.3409 109.6829 105.2117 111.0547 112.6399 107.4155 109.4671 107.1123 108.9602 110.5054 108.5711 107.0798 110.4607 111.9019 108.1918 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 12 12 12 14 14 14 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 4 9 4 10 11 1 4 9 1 3 9 1 3 9 1 3 9 2 10 11 2 10 11 2 10 11 -60.1262 176.6796 56.6942 179.5546 58.2649 -58.336 47.7115 172.7101 -69.2946 -58.9372 176.9877 60.1525 64.9925 -59.0827 -175.9179 178.7413 54.6662 -62.169 -179.8853 -59.7225 60.8843 56.9384 177.1012 -62.292 -58.5175 61.6454 -177.7478 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 71 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8404 LenC2= 1717 LenP2D= 5848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.55D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00234 0.00316 0.00458 0.01217 0.03611 0.04493 0.04788 0.05210 0.05747 0.06203 0.08322 0.09292 0.11262 0.12436 0.13466 0.15303 0.15785 0.16573 0.16966 0.18382 0.21510 0.21681 0.23506 0.24813 0.26058 0.26388 0.30027 0.30886 0.33856 0.33889 0.34225 0.34523 0.35024 0.41813 0.52736 RFO step: Lambda=-4.20008331D-07. 1 2 3 0.00249259 0.00000544 0.00000000 0.00000627 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.66604 2.61988 3.59533 2.61849 2.73070 1.87273 2.89447 2.90229 2.08905 2.09232 2.09410 2.08629 2.08108 1.67918 1.68010 1.92231 1.97005 1.90435 1.86467 1.92823 1.92349 1.86933 1.94808 1.92605 1.83246 1.85881 1.95503 1.94517 1.88295 1.88988 1.90071 1.94070 1.93270 1.91569 -1.85442 2.36540 0.26737 -3.04550 1.13554 -0.94677 0.88186 2.98506 -1.16734 -1.16417 3.00171 0.86469 0.98670 -1.13061 3.01556 3.00208 0.88477 -1.25225 -3.08410 -1.01416 1.12060 1.06153 3.13147 -1.01696 -1.00086 1.06908 -3.07935 -0.00014 0.00002 0.00002 0.00003 0.00028 0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00006 0.00002 -0.00010 0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00010 -0.00002 -0.00008 0.00001 0.00001 -0.00007 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00125 0.00053 -0.00034 0.00045 0.00094 0.00022 0.00043 -0.00006 -0.00006 0.00008 -0.00013 0.00014 0.00005 0.00059 0.00038 -0.00074 0.00042 -0.00067 -0.00006 0.00016 -0.00034 0.00048 -0.00037 0.00055 0.00040 -0.00083 -0.00027 0.00056 -0.00054 0.00042 0.00048 -0.00020 0.00017 -0.00031 -0.00506 -0.00414 -0.00532 -0.00069 -0.00038 -0.00053 -0.00072 -0.00080 -0.00081 -0.00014 0.00049 0.00103 -0.00013 0.00051 0.00104 0.00007 0.00070 0.00123 0.00241 0.00246 0.00206 0.00285 0.00291 0.00250 0.00237 0.00243 0.00202 -0.00027 -0.00030 0.00004 -0.00021 0.00040 0.00000 -0.00030 0.00019 0.00000 -0.00011 -0.00005 -0.00008 -0.00009 -0.00019 0.00004 -0.00027 0.00005 0.00010 -0.00018 0.00002 0.00014 -0.00014 -0.00022 0.00061 0.00028 0.00004 -0.00033 -0.00038 0.00002 -0.00017 -0.00024 0.00037 -0.00004 0.00005 -0.00094 -0.00125 -0.00129 0.00344 0.00308 0.00326 -0.00092 -0.00027 -0.00091 0.00031 0.00020 0.00081 0.00044 0.00033 0.00094 0.00023 0.00012 0.00073 0.00075 0.00077 0.00105 0.00057 0.00059 0.00087 0.00065 0.00067 0.00095 -0.00151 0.00023 -0.00030 0.00023 0.00134 0.00022 0.00013 0.00013 -0.00007 -0.00003 -0.00018 0.00006 -0.00005 0.00039 0.00042 -0.00101 0.00047 -0.00056 -0.00025 0.00018 -0.00019 0.00033 -0.00058 0.00115 0.00068 -0.00079 -0.00059 0.00019 -0.00052 0.00025 0.00024 0.00017 0.00013 -0.00026 -0.00599 -0.00538 -0.00661 0.00274 0.00270 0.00274 -0.00164 -0.00107 -0.00172 0.00017 0.00070 0.00184 0.00031 0.00084 0.00198 0.00029 0.00082 0.00196 0.00316 0.00323 0.00311 0.00342 0.00350 0.00337 0.00302 0.00310 0.00297 3.66453 2.62011 3.59503 2.61872 2.73205 1.87295 2.89460 2.90242 2.08898 2.09228 2.09392 2.08635 2.08103 1.67957 1.68052 1.92130 1.97052 1.90379 1.86443 1.92841 1.92330 1.86966 1.94750 1.92720 1.83314 1.85802 1.95444 1.94535 1.88243 1.89013 1.90095 1.94087 1.93284 1.91543 -1.86041 2.36001 0.26077 -3.04275 1.13824 -0.94403 0.88022 2.98399 -1.16906 -1.16400 3.00240 0.86653 0.98701 -1.12977 3.01754 3.00237 0.88559 -1.25029 -3.08094 -1.01093 1.12370 1.06495 3.13496 -1.01359 -0.99783 1.07218 -3.07637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000051 0.007373 0.002492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.110335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 4 4 4 4 5 6 6 5 12 6 14 5 13 5 6 7 8 9 10 11 1.94 1.3864 1.9026 1.3856 1.445 0.991 1.5317 1.5358 1.1055 1.1072 1.1082 1.104 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 6 5 5 5 5 6 6 7 1 1 1 3 3 4 2 2 2 4 4 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 14 13 6 7 8 7 8 8 3 4 9 4 9 9 4 10 11 10 11 11 96.2097 96.2626 110.14 112.8754 109.1113 106.8379 110.4796 110.2078 107.1047 111.6165 110.3544 104.9922 106.5021 112.015 111.4498 107.8851 108.2822 108.9027 111.1942 110.7358 109.761 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 12 12 14 14 14 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 4 9 4 10 11 1 4 9 1 3 9 1 3 9 1 3 9 2 10 11 2 10 11 2 10 -106.2503 135.5272 15.3194 -174.4941 65.0618 -54.2457 50.5268 171.0313 -66.8837 -66.7018 171.9851 49.5432 56.5338 -64.7793 172.7788 172.0067 50.6935 -71.7484 -176.7059 -58.1073 64.2055 60.8211 179.4198 -58.2675 -57.3449 61.2538 -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 0 116.16149999999999 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.912652 0.000000 2.681634 5.164391 0.000000 2.794459 2.757148 2.415252 0.000000 1.818583 4.178035 1.422899 1.534196 0.000000 3.248508 1.818174 3.801322 1.531454 2.575427 0.000000 3.022590 2.924375 2.653572 1.099147 2.157919 2.173412 0.000000 3.746707 2.928152 2.603580 1.098864 2.144779 2.164827 1.746269 0.000000 2.387327 4.490683 2.035080 2.155335 1.095320 2.816715 3.057891 2.474185 0.000000 3.618620 2.402323 4.115691 2.171421 2.835451 1.094475 3.081673 2.516273 2.635770 0.000000 2.862424 2.380652 4.174361 2.188274 2.865473 1.092929 2.550800 3.086779 3.211043 1.771797 0.000000 1.340930 6.086019 2.817462 3.756182 2.379168 4.338653 4.101871 4.520671 2.573624 4.479467 4.064133 0.000000 2.677917 5.998874 0.972138 3.245329 1.940530 4.500911 3.502044 3.519207 2.318116 4.723640 4.736386 2.352449 0.000000 5.411374 1.341090 6.123980 3.733315 4.952462 2.378266 4.032978 4.025607 5.101930 2.602511 2.579502 6.567244 6.868999 0.000000 4.5571354 0.9516738 0.8181792 -9.91406 -7.69293 -7.67818 -5.71605 -5.71083 -5.70147 -5.70122 -5.69638 -5.68613 -0.97149 -0.76106 -0.72450 -0.66845 -0.58983 -0.53522 -0.47871 -0.45848 -0.42149 -0.39909 -0.36657 -0.34905 -0.33511 -0.31606 -0.29675 -0.28684 -0.23638 -0.21930 -0.19847 -0.01133 0.01103 0.03215 0.03658 0.05846 0.11576 0.11989 0.12969 0.14381 0.17111 0.18321 0.19596 0.22676 0.26146 0.29171 0.30005 0.31749 0.34728 0.35260 0.39865 0.41740 0.45048 0.48987 0.50666 0.54982 0.56399 0.58958 0.61081 0.62183 0.63210 0.71237 0.76738 0.77583 0.84791 0.89628 0.90133 0.92329 0.98872 0.99714 1.04855 1.08080 1.14832 1.17026 1.33443 1.66303 5.10303 5.11253 5.13991 5.14342 5.20228 5.20462 7.28118 7.34446 22.45727 22.57282 22.63743 41.48894 191.50613 191.58023 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 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 -88.08775 -88.07373 -18.77793 -9.98968 -9.92807 -9.91406 -7.69293 -7.67818 -5.71605 -5.71083 -5.70147 -5.70122 -5.69638 -5.68613 -0.97149 -0.76106 -0.72450 -0.66845 -0.58983 -0.53522 -0.47871 -0.45848 -0.42149 -0.39909 -0.36657 -0.34905 -0.33511 -0.31606 -0.29675 -0.28684 -0.23638 -0.21930 -0.19847 -0.01133 0.01103 0.03215 0.03658 0.05846 0.11576 0.11989 0.12969 0.14381 0.17111 0.18321 0.19596 0.22676 0.26146 0.29171 0.30005 0.31749 0.34728 0.35260 0.39865 0.41740 0.45048 0.48987 0.50666 0.54982 0.56399 0.58958 0.61081 0.62183 0.63210 0.71237 0.76738 0.77583 0.84791 0.89628 0.90133 0.92329 0.98872 0.99714 1.04855 1.08080 1.14832 1.17026 1.33443 1.66303 5.10303 5.11253 5.13991 5.14342 5.20228 5.20462 7.28118 7.34446 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0.16938 -0.01906 0.01359 0.14613 0.13223 -0.28135 -0.16903 0.21301 0.26092 -0.53993 -0.26472 -0.63121 0.76564 0.34844 -0.10010 0.07175 0.26898 0.11690 0.00320 -0.07171 -0.08168 0.02452 -0.00404 -0.00185 -0.00353 -0.04167 0.03458 -0.16379 0.03623 0.03290 0.00842 0.00408 -0.00263 0.00260 0.00625 0.00547 0.00002 0.00023 -0.00006 0.00042 -0.00026 0.00068 0.00032 0.00368 -0.00019 0.00007 -0.00354 0.00000 -0.00229 0.00001 0.00034 0.00654 -0.02059 0.03584 0.05602 0.03107 0.02892 0.02023 -0.12390 0.04593 -0.13737 0.07867 0.11095 0.03515 0.08735 -0.13620 0.01456 -0.00059 0.00022 0.08091 -0.95647 0.30035 -0.82422 -0.06832 -0.14798 0.36029 -0.41326 -0.07909 -0.13000 -0.26670 0.29883 -0.02156 -0.09996 0.18063 0.15580 -0.02060 -0.00865 -0.12292 0.02634 0.06706 0.36483 -0.11319 0.12084 -0.03582 0.00550 -0.10860 0.29958 -0.52926 -0.23254 -0.79119 -0.43127 0.92997 0.48497 0.82627 -1.16301 -0.57097 0.17268 -0.05509 -0.22518 -0.06381 0.04327 -0.34716 -0.25938 -0.01040 0.00332 0.00260 -0.00538 0.10716 -0.08619 0.39197 -0.16521 -0.18116 -0.02211 0.01476 -0.02773 0.00186 -0.03357 -0.03640 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74101 1.22742 0.97638 1.01008 1.06884 0.88552 1.79437 1.79721 1.80678 0.21121 0.21124 0.20993 0.65621 0.68279 0.80563 0.51541 0.53046 0.84301 0.74099 1.22745 0.97613 1.01035 1.06720 0.88488 1.78988 1.80110 1.80733 0.21232 0.21055 0.21003 0.59215 0.73671 0.81000 0.33442 0.70069 0.87170 1.13232 0.85946 0.94658 0.89649 0.97938 1.16199 1.31617 0.18637 0.40302 0.49202 1.17425 0.81425 0.72578 0.58438 0.83150 0.90894 0.93984 0.00827 0.13621 0.16806 1.17442 0.81411 0.73234 0.70586 0.85626 0.76525 0.94214 0.13584 0.09919 0.24695 1.17423 0.81428 0.71430 0.78417 0.81766 0.92780 0.93816 0.09125 0.22215 0.26544 0.50960 0.23654 0.51047 0.23779 0.52020 0.21968 0.51486 0.22480 0.51403 0.19987 0.51725 0.39511 0.49805 0.15671 0.51535 0.38520 1.7307 -1.4522 -2.6351 3.4710 -45.2735 -56.8282 -53.6860 1.9044 -1.1591 0.8734 6.6558 -4.8990 -1.7568 1.9044 -1.1591 0.8734 67.3213 32.8492 -8.5441 5.8858 -10.5179 -18.5432 11.9148 12.8591 -2.7072 -1.4322 -1173.8524 -344.8942 -100.1290 102.9197 12.6880 50.7295 1.4283 8.2889 5.6725 -278.6260 -258.1148 -76.4417 11.4523 -1.5417 21.7473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.16149999999999 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.048230 0.000000 2.813736 5.150425 0.000000 2.859494 2.788059 2.385697 0.000000 1.939987 4.212596 1.445026 1.531685 0.000000 3.336788 1.902568 3.775193 1.535825 2.556113 0.000000 2.983393 2.967663 2.661984 1.105476 2.162611 2.183776 0.000000 3.825636 2.930978 2.510580 1.107207 2.134115 2.181615 1.779883 0.000000 2.470587 4.516166 2.125230 2.194412 1.108151 2.755529 3.094707 2.568876 0.000000 3.760217 2.481216 4.074902 2.191714 2.814059 1.104016 3.107146 2.545752 2.559472 0.000000 2.919857 2.487987 4.179645 2.183850 2.853690 1.101259 2.521702 3.099078 3.119678 1.803814 0.000000 1.386381 5.804054 3.408358 3.696629 2.503487 3.937202 4.124205 4.539873 2.418239 3.988328 3.545992 0.000000 2.870460 6.050116 0.991005 3.264363 2.014033 4.541696 3.525013 3.470451 2.453115 4.757864 4.814067 3.213138 0.000000 5.560395 1.385643 6.165191 3.797212 5.024028 2.472840 4.066781 4.100216 5.151804 2.745670 2.667599 6.135942 6.987169 0.000000 4.1092037 0.9309000 0.7946364 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8404 LenC2= 1710 LenP2D= 5786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.08D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -989.891282533639 -989.900137509264 -0.008854975625 -990.006622800726 -0.106485291462 -990.008056605734 -0.001433805007 -990.014777495629 -0.006720889895 -990.014845465034 -0.000067969405 -990.014865715290 -0.000020250256 -990.014790933768 0.000074781522 -990.014790993733 -0.000000059966 -990.014791024146 -0.000000030413 -990.014791066822 -0.000000042676 -990.014791068549 -0.000000001727 -990.014791068599 -0.000000000050 -990.014791068613 -0.000000000014 -990.014791068616 -0.000000000004 -990.014791069 15 9.874473998313e+02 -3.061978120720e+03 7.263899242928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80899542e-01 -5.71335945e-01 -1.03671004e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 8 6 6 6 1 1 1 1 1 1 1 1 -0.018084791 -0.035393866 0.024544236 -0.015428520 0.028302906 0.019660935 -0.003939824 0.024134060 0.015031727 0.002038981 -0.000588397 0.007346684 -0.016583864 0.015165464 -0.021248748 0.018902011 -0.010034509 -0.009167587 0.000866215 -0.002212360 0.005681243 0.001382272 0.004140658 -0.004190421 -0.004020932 -0.004287431 -0.010308740 0.002444050 -0.000374966 -0.006783630 0.006386952 -0.005469509 0.001386117 0.018384949 -0.000654975 -0.012173602 0.019048485 0.002104368 -0.001150799 -0.011395985 -0.014831443 -0.008627416 0.035393866 0.013459307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -990.028504871677 -990.028597255949 -0.000092384272 -990.028597349560 -0.000000093611 -990.028599680558 -0.000002330997 -990.028600097267 -0.000000416709 -990.028501267945 0.000098829322 -990.028501381937 -0.000000113992 -990.028501378632 0.000000003305 -990.028501386995 -0.000000008363 -990.028501387598 -0.000000000603 -990.028501387635 -0.000000000037 -990.028501387632 0.000000000003 -990.028501387628 0.000000000004 -990.028501388 13 9.869247791813e+02 -3.045878021498e+03 7.187560127072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.088728 -88.076631 -18.782493 -9.999529 -9.932564 -9.913790 -7.690803 -7.678497 -5.713840 -5.709231 -5.701923 -5.699814 -5.697340 -5.686650 -0.956191 -0.748264 -0.700873 -0.656005 -0.587314 -0.532916 -0.475220 -0.446750 -0.411429 -0.393798 -0.355440 -0.338496 -0.329999 -0.310379 -0.295802 -0.286416 -0.242705 -0.218796 -0.198489 -0.019662 -0.002438 0.004784 0.019176 0.040782 0.113785 0.114626 0.123321 0.132239 0.164727 0.174918 0.198747 0.223644 0.260102 0.290095 0.298340 0.321524 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74105 1.22735 0.97738 1.00957 1.07074 0.90091 1.80608 1.79410 1.79556 0.21055 0.21210 0.21146 0.78847 0.63763 0.66366 0.88946 0.51962 0.58927 0.74103 1.22739 0.97691 1.00999 1.07084 0.89557 1.78918 1.79855 1.80837 0.21271 0.21109 0.21019 0.57811 0.70076 0.81839 0.38248 0.67243 0.92299 1.13236 0.85945 0.94762 0.90687 0.99591 1.12802 1.31382 0.21879 0.39302 0.49920 1.17427 0.81426 0.72728 0.58444 0.83148 0.90625 0.93231 0.01191 0.13749 0.17658 1.17459 0.81410 0.73438 0.70485 0.84687 0.72374 0.91793 0.13702 0.10846 0.21584 1.17435 0.81426 0.71579 0.78516 0.78234 0.92055 0.92653 0.10887 0.21456 0.24780 0.50719 0.23786 0.50688 0.24235 0.51364 0.24332 0.51117 0.24211 0.50807 0.21181 0.49510 0.40750 0.48288 0.15826 0.49494 0.40562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O C C C H H H H H H H H -0.044987 -0.026982 -0.395071 -0.296272 -0.377773 -0.690218 0.254955 0.250771 0.243038 0.246720 0.280125 0.097398 0.358858 0.099438 0.00000 6.33440337e-01 -6.45747079e-01 -1.14465749e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6100 -1.6413 -2.9094 3.7082 -48.9197 -55.1231 -53.0091 3.1898 -2.4587 2.4540 3.4310 -2.7725 -0.6585 3.1898 -2.4587 2.4540 52.1749 21.4426 -14.2498 7.3951 -3.7167 -19.4729 11.6607 9.4957 -8.3463 1.0805 -1240.3035 -351.3857 -110.4476 137.0108 -21.4812 43.5586 18.5990 -16.4873 16.1352 -276.6276 -264.1818 -80.1948 20.7213 -14.6942 20.4118 0 -990.0285014 2.742E-9 9.826E-5 2.5508305,-2.0612675,-0.489563,2.3715157,-1.8279498,1.8244743 C01 [X(C3H8O1S2)] 0.6334403 -0.6457471 -1.1446575 @ 0.000025585 0.000164632 -0.000068528 0.000008800 0.000045542 0.000016153 0.000060813 0.000316941 0.000108344 -0.000044697 0.000079785 0.000041064 -0.000109417 -0.000459085 -0.000059167 0.000020270 -0.000040426 -0.000023615 0.000032751 -0.000024331 -0.000004522 -0.000003131 -0.000017402 0.000003999 0.000018547 0.000041915 0.000040944 -0.000005087 -0.000014553 -0.000000594 -0.000009958 0.000030090 -0.000019370 -0.000010163 -0.000032368 -0.000020199 0.000037443 -0.000062836 -0.000016340 -0.000021755 -0.000027904 0.000001831 116.16149999999999 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000177591 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.16149999999999 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3968.inp" -scrdir="/scratch/" chk=000177591-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 000177591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 16 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000595 0.000120 0.229376 0.045294 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.309015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.1687152687 92 200 92 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.16149999999999 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.048230 0.000000 2.813736 5.150425 0.000000 2.859494 2.788059 2.385698 0.000000 1.939987 4.212596 1.445027 1.531686 0.000000 3.336788 1.902568 3.775193 1.535824 2.556113 0.000000 2.983392 2.967662 2.661984 1.105476 2.162611 2.183776 0.000000 3.825636 2.930978 2.510581 1.107208 2.134116 2.181616 1.779883 0.000000 2.470588 4.516166 2.125230 2.194412 1.108152 2.755529 3.094707 2.568876 0.000000 3.760217 2.481217 4.074902 2.191714 2.814059 1.104016 3.107146 2.545753 2.559472 0.000000 2.919857 2.487988 4.179645 2.183850 2.853690 1.101258 2.521701 3.099078 3.119678 1.803814 0.000000 1.386380 5.804054 3.408358 3.696629 2.503486 3.937201 4.124204 4.539873 2.418239 3.988328 3.545991 0.000000 2.870460 6.050116 0.991005 3.264364 2.014033 4.541696 3.525013 3.470452 2.453115 4.757864 4.814067 3.213138 0.000000 5.560394 1.385644 6.165192 3.797211 5.024028 2.472840 4.066780 4.100216 5.151804 2.745670 2.667600 6.135942 6.987169 0.000000 C3H8OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.16149999999999 AuxInfo=1/0/N:4,6,5,3,2,1/rA:14SSOCCCHHHHHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s5;s6;s6;s1;s3;s2;/rC:;;;;;;;;;;;;;; 4.1092037 0.9308999 0.7946364 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= 1830 NPrTT= 8404 LenC2= 1710 LenP2D= 5786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.08D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -989.907463404701 -989.905694719295 0.001768685406 -990.016799987310 -0.111105268015 -990.018927177633 -0.002127190323 -990.028433835754 -0.009506658121 -990.028612656893 -0.000178821139 -990.028638625248 -0.000025968355 -990.028639063925 -0.000000438677 -990.028519210940 0.000119852985 -990.028519272292 -0.000000061352 -990.028519246653 0.000000025640 -990.028519292908 -0.000000046255 -990.028519293409 -0.000000000502 -990.028519293431 -0.000000000021 -990.028519293435 -0.000000000004 -990.028519293440 -0.000000000005 -990.028519293 16 9.869246370303e+02 -3.045877709279e+03 7.187558376869e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10085652. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.33D-15 2.22D-09 XBig12= 8.75D+01 4.03D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.33D-15 2.22D-09 XBig12= 1.27D+01 6.13D-01. 42 vectors produced by pass 2 Test12= 4.33D-15 2.22D-09 XBig12= 8.61D-02 3.97D-02. 42 vectors produced by pass 3 Test12= 4.33D-15 2.22D-09 XBig12= 2.97D-05 7.45D-04. 21 vectors produced by pass 4 Test12= 4.33D-15 2.22D-09 XBig12= 1.44D-09 6.22D-06. 3 vectors produced by pass 5 Test12= 4.33D-15 2.22D-09 XBig12= 1.25D-13 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-15 Solved reduced A of dimension 192 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.255 3.632 68.178 -4.771 -3.534 51.679 121.373 11.423 123.970 -10.689 -6.732 89.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186S 2017-09-14T14:38:09.000+02:00 -88.08874 -88.07663 -18.78249 -9.99954 -9.93256 -9.91380 -7.69082 -7.67849 -5.71385 -5.70924 -5.70192 -5.69983 -5.69734 -5.68665 -0.95619 -0.74827 -0.70087 -0.65601 -0.58731 -0.53292 -0.47522 -0.44676 -0.41143 -0.39380 -0.35544 -0.33850 -0.33000 -0.31038 -0.29580 -0.28642 -0.24271 -0.21880 -0.19849 -0.01966 -0.00244 0.00478 0.01917 0.04078 0.11378 0.11462 0.12332 0.13224 0.16473 0.17492 0.19875 0.22364 0.26010 0.29010 0.29835 0.32150 0.34369 0.34687 0.39171 0.41350 0.44858 0.48500 0.50674 0.54376 0.56748 0.58901 0.61192 0.62763 0.63403 0.72426 0.77077 0.78028 0.85409 0.86701 0.88907 0.91427 0.97222 0.98469 1.03949 1.07959 1.13900 1.16534 1.30772 1.62284 5.11172 5.12020 5.12991 5.13877 5.16207 5.19379 7.27536 7.33507 22.44113 22.56502 22.63005 41.47146 191.49270 191.56357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O C C C H H H H H H H H -0.044956 -0.026976 -0.395052 -0.296447 -0.377771 -0.690164 0.254998 0.250803 0.243038 0.246711 0.280116 0.097404 0.358861 0.099436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S S O C C C 0.052448 0.072460 -0.036191 0.209353 -0.134733 -0.163337 0.00000 -6.61250596e-01 -4.87030948e-01 1.20578995e+00 8.52550795e+01 3.63202351e+00 6.81781453e+01 -4.77058229e+00 -3.53386892e+00 5.16793331e+01 -28.7905 -6.1559 -4.1541 -0.0024 0.0012 0.0014 31.6471 64.5009 101.2060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2501 64.3755 101.1774 147.9102 150.5130 224.7495 301.6624 355.9160 387.2998 446.4471 576.7564 704.8073 788.8871 814.1926 834.9859 984.2563 996.6376 1033.5121 1087.6647 1126.5162 1224.6078 1259.1990 1262.9093 1290.2589 1329.7314 1375.1610 1457.3546 1466.4646 2428.5947 2437.3719 2991.4522 3005.5692 3022.8556 3067.6758 3107.8348 3561.3345 1.1634 3.2813 1.9723 2.2232 1.8887 3.6733 1.5693 2.8304 3.1922 4.2895 3.5063 5.3841 1.1184 1.2240 1.1706 1.8851 3.0892 2.1613 2.2187 1.1695 1.2632 1.1746 1.2224 1.1213 1.3214 1.5817 1.0750 1.0957 1.0388 1.0385 1.0860 1.0609 1.0588 1.1006 1.1073 1.0659 0.0002 0.0080 0.0119 0.0287 0.0252 0.1093 0.0841 0.2112 0.2821 0.5037 0.6872 1.5758 0.4101 0.4781 0.4809 1.0760 1.8079 1.3602 1.5464 0.8744 1.1161 1.0973 1.1487 1.0999 1.3766 1.7623 1.3452 1.3883 3.6099 3.6351 5.7257 5.6463 5.7001 6.1024 6.3011 7.9651 21.3658 5.0226 11.4578 4.8509 13.6890 4.3752 132.8950 49.6038 24.7837 18.7870 26.9738 12.4093 9.8389 20.8551 2.0109 66.1226 109.2539 10.1703 0.0831 16.9772 4.2560 43.8682 33.2155 15.9490 21.4763 17.5999 4.4519 9.4179 24.8663 35.8627 35.3665 6.3998 30.6036 7.6660 19.3869 8.5553 16 16 8 6 6 6 1 1 1 1 1 1 1 1 -0.04 0.02 0.01 0.01 0.00 0.02 -0.01 -0.03 -0.03 0.02 0.04 0.01 0.02 0.01 0.00 0.00 -0.01 -0.04 0.02 0.08 0.01 0.03 0.02 0.06 0.01 0.02 0.00 -0.02 -0.08 -0.03 -0.02 0.02 -0.11 0.81 -0.46 0.26 -0.01 -0.06 -0.02 -0.03 -0.08 -0.09 -0.07 0.00 0.07 0.05 0.11 0.10 0.05 0.02 0.00 0.00 -0.09 -0.12 0.02 -0.01 -0.03 -0.01 -0.17 -0.23 -0.06 -0.02 -0.12 0.06 -0.12 -0.08 0.09 0.01 -0.03 -0.16 -0.42 -0.21 0.10 -0.12 -0.48 -0.33 0.25 0.03 0.06 0.10 0.08 -0.01 -0.14 -0.31 0.12 -0.02 0.03 -0.03 -0.03 0.01 -0.06 0.00 -0.07 -0.01 0.10 0.09 -0.03 0.06 0.02 -0.06 -0.02 -0.05 0.02 0.26 0.08 0.01 0.06 0.24 -0.09 0.09 0.01 -0.06 -0.20 -0.04 -0.11 0.04 -0.21 -0.11 0.10 -0.05 -0.06 -0.01 -0.07 -0.22 -0.46 -0.63 0.01 -0.01 -0.01 0.05 -0.04 0.06 -0.08 0.00 0.12 -0.03 0.01 -0.19 0.02 0.00 -0.04 -0.01 0.14 0.00 -0.08 -0.21 -0.17 -0.07 0.07 -0.39 0.15 -0.05 -0.04 -0.06 0.33 -0.01 0.00 0.09 0.17 0.05 -0.01 0.01 -0.06 -0.03 0.25 -0.23 -0.44 -0.42 0.08 0.00 0.02 -0.01 -0.06 0.02 -0.08 0.01 0.05 -0.02 0.07 -0.08 0.00 0.04 -0.01 -0.07 -0.01 -0.14 -0.06 0.14 -0.08 0.03 0.04 -0.02 0.07 0.03 -0.01 -0.13 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