Gaussian 09 GINC-KIMIK2021 CBGUSER 000244892 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.17219999999998 0 1 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,7.3/rA:15S3SO1CCCCHHHHHHHH/rB:s1;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9548.inp" -scrdir="/scratch/" chk=000244892.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 000244892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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 1 1 1 2 4 4 4 4 5 5 5 6 6 7 7 2 3 6 7 5 6 8 9 7 10 11 12 13 14 15 2.1374 1.4679 1.8168 1.817 1.5351 1.5198 1.1125 1.1093 1.519 1.1112 1.1113 1.1075 1.1066 1.1058 1.1102 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 2 2 3 1 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 2 5 5 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 6 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 105.5591 98.3427 108.0515 100.8361 113.228 108.6044 110.2215 108.5915 111.022 104.7841 113.2447 108.9955 109.8552 109.1067 110.2331 105.0723 109.2733 111.5325 108.3173 111.535 111.3217 104.7656 110.8922 110.0726 106.0436 112.0539 111.0998 106.4188 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 D34 D35 D36 D37 D38 3 6 2 2 2 3 3 3 1 1 1 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 11 11 11 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 4 12 13 4 12 13 5 14 15 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 -165.5758 -54.1109 62.54 -61.2401 -176.0263 171.9868 48.2066 -66.5795 58.5191 -66.0479 179.2304 72.1269 -166.2303 -51.6036 -167.1731 -45.5303 69.0964 -52.9098 68.733 -176.6403 -72.8592 50.9195 167.5445 166.4335 -69.7878 46.8372 51.7444 175.5231 -67.8519 -66.3852 57.0506 175.9457 172.0344 -64.5298 54.3654 57.1381 -179.4262 -60.531 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 100 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 15 15 15 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= 2211 NPrTT= 10322 LenC2= 2140 LenP2D= 7243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.36D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00663 0.00931 0.02745 0.03236 0.04494 0.04573 0.04801 0.04967 0.05262 0.05638 0.06642 0.07595 0.08698 0.08863 0.09671 0.09978 0.10338 0.11850 0.12638 0.12701 0.15031 0.16448 0.17552 0.20974 0.22634 0.24041 0.28692 0.29407 0.30154 0.32308 0.32466 0.32600 0.32628 0.32884 0.32935 0.32984 0.33688 0.73866 RFO step: Lambda=-1.14092985D-06. 1 2 3 0.00218608 0.00000438 0.00000000 0.00000553 0.00000432 0.00000432 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 D34 D35 D36 D37 D38 4.68525 3.11710 3.67263 3.58399 2.92652 2.90254 2.09457 2.09700 2.90704 2.09675 2.09139 2.08142 2.08579 2.08903 2.08866 1.91341 1.60666 1.79465 1.61793 2.01630 1.89289 1.91462 1.86811 1.91759 1.84599 2.00367 1.88402 1.91397 1.88695 1.90340 1.86683 1.95649 1.81455 1.79734 1.98820 1.96883 1.92319 1.99398 1.89196 1.80691 1.95010 1.93550 1.87683 -2.82982 -1.00775 1.15290 -1.00246 -3.00925 3.08440 0.92904 -1.07774 1.14711 -1.03974 -3.02928 1.13543 -3.04213 -1.01422 -3.05152 -0.94590 1.08202 -1.04314 1.06249 3.09040 -1.25458 0.79986 3.00922 2.91890 -1.30985 0.89951 0.92245 2.97688 -1.09695 -1.22386 0.93198 3.02561 2.95532 -1.17203 0.92160 0.93144 3.08727 -1.10228 0.00006 -0.00062 -0.00006 0.00026 -0.00002 0.00014 -0.00006 0.00000 0.00015 -0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00006 0.00014 0.00000 -0.00015 0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00003 -0.00005 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00008 0.00008 0.00005 -0.00002 -0.00006 0.00004 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00006 -0.00004 0.00002 0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00071 -0.00058 -0.00060 0.00091 0.00040 0.00099 -0.00031 0.00008 0.00062 -0.00030 -0.00005 -0.00010 0.00013 0.00023 -0.00005 0.00039 0.00068 0.00028 -0.00244 -0.00003 0.00048 -0.00033 -0.00031 -0.00058 0.00088 -0.00041 0.00024 -0.00004 -0.00034 -0.00043 0.00111 0.00005 0.00083 -0.00044 -0.00028 -0.00074 0.00070 0.00072 -0.00019 0.00040 -0.00069 -0.00006 -0.00013 -0.00201 -0.00142 0.00076 0.00054 -0.00036 0.00137 0.00115 0.00024 0.00232 0.00286 0.00291 -0.00209 -0.00262 -0.00120 -0.00215 -0.00268 -0.00125 -0.00101 -0.00154 -0.00011 0.00182 0.00273 0.00282 0.00144 0.00236 0.00245 0.00086 0.00177 0.00186 -0.00155 -0.00180 -0.00248 -0.00133 -0.00159 -0.00227 -0.00224 -0.00249 -0.00317 -0.00016 -0.00064 -0.00039 0.00016 -0.00036 -0.00010 0.00006 -0.00013 0.00010 0.00005 0.00001 0.00005 -0.00011 -0.00006 -0.00017 0.00029 0.00028 -0.00001 -0.00072 -0.00020 -0.00013 0.00034 -0.00024 0.00012 0.00011 -0.00014 -0.00019 0.00010 0.00019 0.00030 -0.00027 -0.00046 0.00071 0.00038 -0.00014 -0.00037 0.00001 -0.00067 -0.00034 -0.00004 0.00061 0.00015 0.00029 -0.00087 -0.00073 0.00017 0.00014 -0.00027 0.00055 0.00052 0.00011 0.00090 0.00084 0.00068 0.00086 0.00088 0.00050 0.00033 0.00035 -0.00003 0.00056 0.00058 0.00020 0.00010 0.00059 0.00016 0.00057 0.00106 0.00063 0.00051 0.00100 0.00057 -0.00143 -0.00192 -0.00104 -0.00124 -0.00173 -0.00085 -0.00118 -0.00166 -0.00079 0.00055 -0.00122 -0.00099 0.00108 0.00004 0.00088 -0.00025 -0.00004 0.00072 -0.00025 -0.00004 -0.00004 0.00002 0.00018 -0.00022 0.00068 0.00097 0.00026 -0.00315 -0.00022 0.00035 0.00001 -0.00055 -0.00046 0.00099 -0.00055 0.00004 0.00005 -0.00015 -0.00013 0.00084 -0.00040 0.00153 -0.00006 -0.00042 -0.00111 0.00070 0.00006 -0.00053 0.00035 -0.00008 0.00008 0.00015 -0.00289 -0.00216 0.00094 0.00068 -0.00063 0.00192 0.00166 0.00035 0.00322 0.00371 0.00359 -0.00123 -0.00174 -0.00069 -0.00182 -0.00233 -0.00129 -0.00045 -0.00096 0.00009 0.00191 0.00331 0.00297 0.00201 0.00341 0.00307 0.00137 0.00277 0.00243 -0.00298 -0.00372 -0.00353 -0.00258 -0.00331 -0.00312 -0.00342 -0.00415 -0.00396 4.68580 3.11588 3.67164 3.58507 2.92656 2.90342 2.09432 2.09696 2.90777 2.09650 2.09135 2.08138 2.08581 2.08921 2.08844 1.91409 1.60763 1.79491 1.61478 2.01608 1.89324 1.91463 1.86756 1.91713 1.84698 2.00313 1.88407 1.91401 1.88680 1.90326 1.86767 1.95609 1.81608 1.79728 1.98778 1.96772 1.92389 1.99404 1.89143 1.80726 1.95002 1.93558 1.87698 -2.83271 -1.00991 1.15384 -1.00178 -3.00988 3.08632 0.93071 -1.07739 1.15033 -1.03604 -3.02569 1.13420 -3.04388 -1.01491 -3.05334 -0.94823 1.08074 -1.04358 1.06153 3.09049 -1.25267 0.80317 3.01219 2.92091 -1.30644 0.90258 0.92382 2.97965 -1.09451 -1.22684 0.92826 3.02208 2.95274 -1.17535 0.91848 0.92802 3.08312 -1.10624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000616 0.000088 0.009571 0.002187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624196e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 4 4 5 5 5 6 6 7 7 2 3 6 7 5 6 8 9 7 10 11 12 13 14 15 2.4793 1.6495 1.9435 1.8966 1.5486 1.536 1.1084 1.1097 1.5383 1.1096 1.1067 1.1014 1.1038 1.1055 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 1 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 4 4 12 2 2 2 5 5 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 6 6 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 109.6303 92.0549 102.826 92.7003 115.5252 108.4548 109.6996 107.0349 109.8699 105.7672 114.802 107.9466 109.6622 108.1142 109.0565 106.9615 112.0983 103.9659 102.9801 113.9155 112.8054 110.1906 114.2466 108.4013 103.528 111.7325 110.8958 107.5342 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 D33 D34 D35 D36 D37 3 6 2 2 2 3 3 3 1 1 1 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 11 11 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 12 13 4 12 13 5 14 15 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 -162.1367 -57.7397 66.0562 -57.4368 -172.4173 176.7233 53.2303 -61.7502 65.7243 -59.5729 -173.565 65.0552 -174.3015 -58.1104 -174.8392 -54.1958 61.9952 -59.7673 60.8761 177.0671 -71.8819 45.8284 172.4154 167.2408 -75.0489 51.5381 52.8524 170.5626 -62.8504 -70.1217 53.3985 173.3547 169.3272 -67.1526 52.8036 53.3676 176.8877 -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 = -0.0001|-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|-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 0 128.17219999999998 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,7.3/rA:15S3SO1CCCCHHHHHHHH/rB:s1;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.137392 0.000000 1.467893 2.899361 0.000000 2.726382 3.262148 3.957556 0.000000 3.306068 2.752748 4.518670 1.535113 0.000000 1.816787 2.999336 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|15 H 1S|2S 0.74116 1.22715 0.97956 1.00481 1.13729 0.78611 1.79475 1.79473 1.80594 0.21015 0.20971 0.20845 0.66232 0.67370 0.81238 0.18577 0.44256 0.65718 0.74111 1.22725 0.97850 1.00788 1.07759 0.88436 1.79126 1.79757 1.80747 0.21152 0.21102 0.20979 0.61485 0.68367 0.81147 0.33417 0.66216 0.86182 1.13258 0.85909 0.95917 1.04848 0.97874 1.18724 1.21598 0.30354 0.48531 0.47071 1.17426 0.81430 0.72097 0.61155 0.85466 0.90213 0.91364 0.06397 0.16141 0.16516 1.17428 0.81428 0.72389 0.59153 0.90315 0.85009 0.91066 0.18938 0.00703 0.16399 1.17424 0.81411 0.71780 0.74949 0.88017 0.88883 0.92786 0.10013 0.19202 0.25410 1.17427 0.81425 0.71541 0.77871 0.81885 0.91702 0.93791 0.13411 0.18192 0.28375 0.50997 0.25286 0.50974 0.26998 0.51185 0.26336 0.50780 0.26437 0.50109 0.20668 0.50652 0.19900 0.50799 0.22425 0.50474 0.20646 -5.3857 -2.1478 -0.9815 5.8807 -66.3784 -56.2579 -57.1591 -2.4007 -1.6221 -0.7345 -6.4466 3.6739 2.7727 -2.4007 -1.6221 -0.7345 -64.3490 -37.8579 5.4881 -11.1410 -5.2586 -2.3803 -7.8945 -10.6640 2.0258 0.3326 -844.4369 -506.2273 -127.3146 7.6090 1.0378 -10.2070 -2.2626 14.9023 -8.9545 -195.5526 -145.0403 -109.2779 -0.0239 2.1106 0.9963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,6.1/rA:15SS1O1CCCCHHHHHHHH/rB:;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.479330 0.000000 1.649500 3.408191 0.000000 2.895204 3.480730 4.185665 0.000000 3.498735 2.891319 4.851202 1.548646 0.000000 1.943470 3.204638 2.814467 1.535958 2.609106 0.000000 3.191723 1.896564 4.621429 2.600675 1.538341 3.224010 0.000000 3.847786 4.468524 4.949176 1.108399 2.171083 2.141307 3.529333 0.000000 3.009003 3.911093 4.461453 1.109686 2.188216 2.179265 2.857813 1.768726 0.000000 4.474029 3.843660 5.900256 2.165258 1.109555 3.530113 2.158467 2.438242 2.502128 0.000000 3.934585 3.016697 5.017837 2.185521 1.106717 2.855229 2.168653 2.514777 3.101589 1.781123 0.000000 2.454282 3.116487 2.881699 2.223508 2.833237 1.101441 3.470355 2.628574 3.121537 3.835400 2.643709 0.000000 2.441103 4.216509 2.940606 2.211710 3.567890 1.103753 4.257517 2.460519 2.575913 4.359170 3.834793 1.808492 0.000000 3.191093 2.478441 4.769770 2.838178 2.201797 3.537648 1.105465 3.826033 2.649922 2.565513 3.102500 4.063044 4.427865 0.000000 4.211766 2.408170 5.552923 3.548789 2.191119 4.249815 1.105271 4.345318 3.831211 2.459444 2.539085 4.349428 5.308065 1.783226 0.000000 2.4302933 1.5154131 1.0334298 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= 100 100 100 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 10322 LenC2= 2120 LenP2D= 7116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1027.66890999185 -1027.22378695157 0.445123040274 -1027.71377952909 -0.489992577522 -1027.97231197312 -0.258532444030 -1027.98661542269 -0.014303449571 -1027.98715754410 -0.000542121407 -1027.98792225984 -0.000764715734 -1027.98795254424 -0.000030284405 -1027.98798359443 -0.000031050191 -1027.98798748102 -0.000003886585 -1027.98793275091 0.000054730105 -1027.98793297969 -0.000000228775 -1027.98793268862 0.000000291069 -1027.98793305420 -0.000000365583 -1027.98793307510 -0.000000020902 -1027.98793307524 -0.000000000138 -1027.98793307526 -0.000000000019 -1027.98793307526 0.000000000000 -1027.98793307526 -0.000000000003 -1027.98793308 19 1.025808757599e+03 -3.401514898835e+03 8.634492047009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11889113e+00 -8.45021874e-01 -3.86154138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.100434349 -0.036235858 -0.123567947 -0.007893458 0.071845943 0.036805683 0.162645264 -0.000259545 0.079511678 -0.014131553 -0.012374653 0.000289222 -0.018541870 -0.005001103 0.003541119 -0.015376738 -0.034566209 0.024306275 -0.022250234 0.004700841 -0.007152109 0.002684667 0.002708381 -0.000057440 0.000890904 0.001615907 -0.000669629 0.001409597 0.000187046 -0.002194229 0.002296209 0.000930353 -0.002646931 0.002017901 0.007550889 -0.002038795 0.003142939 0.003188405 -0.005986197 -0.000312831 -0.002128774 -0.000001385 0.003853554 -0.002161622 -0.000139314 0.162645264 0.039308445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.04426392158 -1028.04436706549 -0.000103143911 -1028.04402194026 0.000345125231 -1028.04435004980 -0.000328109537 -1028.04438570065 -0.000035650855 -1028.04441351224 -0.000027811592 -1028.04441354551 -0.000000033271 -1028.04441300326 0.000000542250 -1028.04441357312 -0.000000569859 -1028.04441364160 -0.000000068482 -1028.04441364441 -0.000000002809 -1028.04441364467 -0.000000000258 -1028.04441364468 -0.000000000010 -1028.04441364467 0.000000000006 -1028.04441364 14 1.024681462954e+03 -3.341259370385e+03 8.342640125895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 93 94 95 96 97 98 99 100 101 102 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 -88.200868 -88.085470 -18.764842 -9.945282 -9.940964 -9.931364 -9.921803 -7.797017 -7.684743 -5.817794 -5.815062 -5.810610 -5.707806 -5.705199 -5.693203 -0.908935 -0.766689 -0.708927 -0.678089 -0.593112 -0.574264 -0.526249 -0.443161 -0.429870 -0.418095 -0.386666 -0.377785 -0.369677 -0.347011 -0.330824 -0.322514 -0.312137 -0.295749 -0.226955 -0.213433 -0.197531 -0.131542 -0.039671 -0.020495 0.009061 0.084133 0.087280 0.095963 0.106688 0.131582 0.143219 0.154443 0.162047 0.177983 0.194558 0.214072 0.257184 0.266395 0.276959 0.287951 0.293335 0.306683 0.325573 0.382187 0.390319 0.394986 0.411403 0.446188 0.476188 0.503813 0.533197 0.556196 0.580403 0.623911 0.640123 0.677152 0.735856 0.781474 0.791641 0.834681 0.889912 0.937640 0.949616 0.997685 1.071923 1.078383 1.089740 1.110617 1.116018 1.256265 1.308632 1.383910 5.046481 5.064629 5.090317 5.129924 5.157614 5.193970 7.257226 7.342918 22.447376 22.538117 22.610689 22.627930 41.394531 191.464500 191.576253 121.096756 121.096452 29.120459 15.956089 15.958110 15.958507 15.958459 18.399424 18.394901 17.462183 17.468563 17.474078 17.456462 17.459946 17.476125 2.682934 1.471981 1.634466 2.096870 2.323805 1.713178 1.490526 1.084061 1.237100 1.073349 1.320086 1.495323 1.761806 1.561099 1.882520 1.308729 1.385094 1.714409 2.193624 2.201533 1.971723 2.606355 2.178443 2.602885 2.069042 1.216379 0.998839 1.244643 1.121735 1.207873 1.270916 1.257728 1.408971 1.358104 1.297519 1.076458 1.160207 1.483650 1.609884 1.244020 1.258085 1.423374 1.905030 2.178184 1.538415 2.470216 2.105607 2.448439 2.482752 2.659730 2.589995 2.693412 2.569585 2.578575 2.860461 2.595043 2.672675 2.718479 2.818695 2.890322 3.200270 3.165009 3.070914 2.908791 2.611913 2.624192 2.677656 2.699800 2.682866 2.886627 2.786163 4.546256 13.849305 13.844515 13.882956 13.849340 13.881065 13.861171 29.624253 29.692610 57.416429 57.402728 57.390891 57.372307 105.859521 495.081221 495.138761 1.024681462954D+03 PT346.300S 2018-01-23T21:11:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O C C C C H H H H H H H H 0.666280 0.086537 -0.640850 -0.382060 -0.328281 -0.698762 -0.756212 0.237170 0.220281 0.224791 0.227834 0.292236 0.294480 0.267756 0.288800 0.00000 -9.93136 -9.92180 -7.79702 -7.68474 -5.81779 -5.81506 -5.81061 -5.70781 -5.70520 -5.69320 -0.90893 -0.76669 -0.70893 -0.67809 -0.59311 -0.57426 -0.52625 -0.44316 -0.42987 -0.41810 -0.38667 -0.37778 -0.36968 -0.34701 -0.33082 -0.32251 -0.31214 -0.29575 -0.22695 -0.21343 -0.19753 -0.13154 -0.03967 -0.02050 0.00906 0.08413 0.08728 0.09596 0.10669 0.13158 0.14322 0.15444 0.16205 0.17798 0.19456 0.21407 0.25718 0.26639 0.27696 0.28795 0.29333 0.30668 0.32557 0.38219 0.39032 0.39499 0.41140 0.44619 0.47619 0.50381 0.53320 0.55620 0.58040 0.62391 0.64012 0.67715 0.73586 0.78147 0.79164 0.83468 0.88991 0.93764 0.94962 0.99769 1.07192 1.07838 1.08974 1.11062 1.11602 1.25626 1.30863 1.38391 5.04648 5.06463 5.09032 5.12992 5.15761 5.19397 7.25723 7.34292 22.44738 22.53812 22.61069 22.62793 41.39453 191.46450 191.57625 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 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6PZ 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 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|15 H 1S|2S 0.74125 1.22703 0.98147 1.00451 1.14664 0.81983 1.79203 1.79497 1.80139 0.21067 0.21139 0.21024 0.62604 0.64988 0.73510 0.26636 0.53622 0.65707 0.74115 1.22720 0.97948 1.00801 1.08332 0.91545 1.78969 1.79775 1.80450 0.21292 0.21265 0.21123 0.57664 0.66418 0.75966 0.40105 0.75737 0.84386 1.13290 0.85893 0.98250 1.03152 0.90328 1.16255 1.17117 0.34116 0.49097 0.47724 1.17429 0.81430 0.72350 0.61422 0.84476 0.89805 0.91579 0.05466 0.14136 0.17492 1.17431 0.81429 0.72542 0.59749 0.89338 0.84262 0.91701 0.15182 0.01385 0.18093 1.17440 0.81413 0.72338 0.76927 0.85808 0.85310 0.90877 0.09795 0.21593 0.25638 1.17436 0.81426 0.71466 0.78861 0.81034 0.90085 0.91887 0.17282 0.17630 0.26397 0.51022 0.25656 0.51004 0.27430 0.51175 0.27358 0.50987 0.26354 0.50383 0.19127 0.50816 0.20580 0.50825 0.23034 0.50694 0.21177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O C C C C H H H H H H H H 0.587900 0.013909 -0.552205 -0.355851 -0.311118 -0.671406 -0.735045 0.233221 0.215668 0.214671 0.226597 0.304905 0.286044 0.261416 0.281294 0.00000 -2.07761358e+00 -8.50049800e-01 -4.49875303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2808 -2.1606 -1.1435 5.8191 -66.4123 -57.0598 -56.9802 -1.0559 -1.3624 -0.4590 -6.2615 3.0910 3.1705 -1.0559 -1.3624 -0.4590 -71.6650 -44.2843 0.8681 -12.9028 -3.0179 -2.3387 -8.2347 -12.3542 0.7495 0.8267 -943.8880 -571.6606 -145.5332 28.4877 15.7572 2.7817 -17.9138 24.0396 -26.0020 -220.1078 -161.2319 -121.4981 -4.5679 4.6920 5.5407 0 -1028.0444136 4.774E-9 1.652E-4 -4.6552908,2.298068,2.3572228,-0.7850512,-1.0129183,-0.3412429 C01 [X(C4H8O1S2)] -2.0776136 -0.8500498 -0.4498753 @ 0.000415754 -0.000206063 0.000225223 0.000246803 0.000217806 0.000153814 -0.000547333 0.000103879 -0.000266503 -0.000295066 -0.000070838 -0.000141410 -0.000153764 -0.000142249 0.000137259 0.000357672 0.000032437 0.000143801 -0.000214295 0.000030357 -0.000169979 0.000065552 0.000048860 0.000041703 0.000049527 0.000032636 -0.000004993 0.000071294 0.000022646 -0.000020322 0.000055249 0.000007608 0.000007417 -0.000079598 -0.000022162 0.000001668 -0.000072187 -0.000007574 -0.000083320 0.000061257 -0.000005628 -0.000024940 0.000039134 -0.000041714 0.000000582 128.17219999999998 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,6.1/rA:15SS1O1CCCCHHHHHHHH/rB:;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244892 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8OS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.17219999999998 0 1 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,6.1/rA:15SS1O1CCCCHHHHHHHH/rB:;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5257.inp" -scrdir="/scratch/" chk=000244892-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 000244892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000498 0.000157 0.040892 0.011321 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.677094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.2694700130 102 224 102 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,6.1/rA:15SS1O1CCCCHHHHHHHH/rB:;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.479330 0.000000 1.649501 3.408191 0.000000 2.895204 3.480730 4.185665 0.000000 3.498735 2.891319 4.851202 1.548646 0.000000 1.943470 3.204638 2.814468 1.535957 2.609105 0.000000 3.191723 1.896565 4.621429 2.600675 1.538341 3.224009 0.000000 3.847786 4.468524 4.949177 1.108399 2.171083 2.141307 3.529332 0.000000 3.009003 3.911093 4.461453 1.109687 2.188217 2.179265 2.857813 1.768726 0.000000 4.474029 3.843660 5.900257 2.165258 1.109555 3.530113 2.158467 2.438243 2.502129 0.000000 3.934585 3.016697 5.017837 2.185521 1.106717 2.855228 2.168652 2.514777 3.101589 1.781123 0.000000 2.454282 3.116487 2.881699 2.223508 2.833236 1.101441 3.470354 2.628575 3.121537 3.835399 2.643710 0.000000 2.441103 4.216508 2.940607 2.211709 3.567890 1.103753 4.257517 2.460518 2.575912 4.359170 3.834793 1.808491 0.000000 3.191093 2.478441 4.769771 2.838178 2.201797 3.537648 1.105466 3.826033 2.649922 2.565513 3.102500 4.063044 4.427864 0.000000 4.211767 2.408171 5.552924 3.548790 2.191119 4.249815 1.105272 4.345318 3.831212 2.459444 2.539085 4.349428 5.308065 1.783227 0.000000 C4H8OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.17219999999998 AuxInfo=1/0/N:5,4,7,6,3,2,1/CRV:5.1,6.1/rA:15SS1O1CCCCHHHHHHHH/rB:;s1;;s4;s1s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 2.4302931 1.5154131 1.0334298 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= 2211 NPrTT= 10322 LenC2= 2120 LenP2D= 7116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1027.68758690829 -1027.68359084124 0.003996067049 -1027.33372532029 0.349865520956 -1027.14119869951 0.192526620776 -1028.02203188037 -0.880833180857 -1027.96444538241 0.057586497958 -1028.02978295958 -0.065337577169 -1028.04376851349 -0.013985553910 -1028.04440972314 -0.000641209652 -1028.04441358812 -0.000003864973 -1028.04455254084 -0.000138952727 -1028.04456373723 -0.000011196391 -1028.04456789519 -0.000004157959 -1028.04440436207 0.000163533121 -1028.04440452451 -0.000000162439 -1028.04440447190 0.000000052611 -1028.04440451495 -0.000000043049 -1028.04440453224 -0.000000017289 -1028.04440453251 -0.000000000276 -1028.04440453253 -0.000000000019 -1028.04440453254 -0.000000000002 -1028.04440453 21 1.024681357308e+03 -3.341259041940e+03 8.342638100867e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14760379. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.95D-15 2.08D-09 XBig12= 7.00D+02 1.94D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 9.73D+02 8.41D+00. 45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 4.76D+00 4.84D-01. 45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 2.97D-03 7.60D-03. 25 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 2.05D-07 6.02D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 1.04D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 4.95D-15 2.08D-09 XBig12= 1.16D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.522 8.304 89.753 -2.873 2.108 57.087 368.337 92.341 211.752 -1.383 17.236 106.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT259S 2018-01-23T21:12:32.000+01:00 -88.20087 -88.08547 -18.76484 -9.94528 -9.94098 -9.93136 -9.92181 -7.79702 -7.68475 -5.81780 -5.81507 -5.81062 -5.70781 -5.70520 -5.69321 -0.90894 -0.76669 -0.70893 -0.67809 -0.59311 -0.57426 -0.52625 -0.44316 -0.42987 -0.41810 -0.38667 -0.37779 -0.36968 -0.34701 -0.33082 -0.32252 -0.31214 -0.29575 -0.22695 -0.21343 -0.19752 -0.13154 -0.03967 -0.02050 0.00905 0.08413 0.08728 0.09596 0.10669 0.13158 0.14321 0.15445 0.16204 0.17798 0.19456 0.21407 0.25719 0.26639 0.27696 0.28795 0.29333 0.30667 0.32556 0.38218 0.39030 0.39498 0.41140 0.44619 0.47618 0.50378 0.53319 0.55619 0.58038 0.62391 0.64011 0.67714 0.73586 0.78147 0.79165 0.83468 0.88990 0.93764 0.94961 0.99768 1.07192 1.07838 1.08973 1.11061 1.11602 1.25627 1.30864 1.38390 5.04649 5.06462 5.09031 5.12991 5.15762 5.19396 7.25723 7.34292 22.44737 22.53811 22.61068 22.62792 41.39453 191.46450 191.57625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O C C C C H H H H H H H H 0.587886 0.013850 -0.552200 -0.355880 -0.311182 -0.671339 -0.734970 0.233222 0.215671 0.214672 0.226607 0.304892 0.286041 0.261427 0.281304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S O C C C C 0.587886 0.013850 -0.552200 0.093013 0.130097 -0.080406 -0.192239 0.00000 -1.86599822e+00 1.23803062e+00 4.76587313e-01 1.15521567e+02 8.30427588e+00 8.97525588e+01 -2.87266205e+00 2.10824189e+00 5.70872665e+01 -9.9630 -0.0033 -0.0031 -0.0028 9.9750 13.8142 82.7488 159.2215 181.6671 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 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 82.5683 159.2005 181.6630 212.7083 255.1984 311.3912 325.0403 359.4045 455.7720 553.9498 606.2244 775.7524 829.1862 851.3443 854.7882 907.4334 1000.9418 1014.3359 1097.6013 1116.3221 1156.3665 1222.8053 1229.5610 1280.8868 1295.7625 1348.1646 1355.3606 1410.5699 1429.8114 1449.9979 1457.9442 2968.2587 2977.9066 3003.3795 3019.2839 3031.2307 3044.4668 3071.4272 3120.8871 3.8980 2.5799 8.4389 6.5580 4.4836 2.1268 4.4741 7.3328 1.7368 4.2763 5.0876 1.6725 2.1461 1.6474 5.8357 2.1731 2.2905 1.5493 1.0762 2.2878 1.1192 1.3077 1.2516 1.1815 1.1950 1.3933 1.4792 1.1003 1.0871 1.0857 1.0802 1.0609 1.0625 1.0604 1.0890 1.0677 1.0989 1.1046 1.1078 0.0157 0.0385 0.1641 0.1748 0.1720 0.1215 0.2785 0.5581 0.2126 0.7731 1.1016 0.5930 0.8694 0.7035 2.5122 1.0543 1.3521 0.9392 0.7639 1.6798 0.8817 1.1520 1.1148 1.1421 1.1821 1.4920 1.6010 1.2899 1.3094 1.3449 1.3528 5.5070 5.5514 5.6353 5.8492 5.7799 6.0012 6.1394 6.3570 0.9947 2.0410 1.6541 4.4329 3.8000 2.0213 6.7985 13.8259 3.0362 9.1606 1.5840 0.3585 9.7195 28.2152 43.7180 11.3144 0.3715 2.2741 0.0078 0.0608 3.8836 4.3514 1.8398 7.9913 12.5362 4.7733 0.8918 9.5031 13.4932 14.9508 19.7908 21.7531 42.1120 18.2032 12.2783 10.2943 29.8492 18.2989 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