Gaussian 09 GINC-KIMIK2074 CBGUSER 000268018 EM64L-G09RevD.01 1-Mar-2018 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 208.16919999999993 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12742.inp" -scrdir="/scratch/" chk=000268018.chk nprocshared=4 mem=3GB #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 000268018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 12 4 5 6 10 3 7 8 12 11 22 10 11 13 14 15 16 17 18 19 20 21 1.6898 1.4344 1.4356 1.7473 1.6946 1.4379 1.4364 1.7306 1.4408 0.9656 1.5242 1.5328 1.112 1.1151 1.1141 1.1165 1.1074 1.1066 1.1037 1.1036 1.1017 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 4 5 5 6 3 3 3 7 7 8 2 1 10 10 10 11 11 13 1 1 1 9 9 15 3 3 3 9 9 17 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 10 6 10 10 7 8 12 8 12 12 11 22 11 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 106.3253 105.2587 97.152 120.2121 112.6737 112.0405 106.0113 106.432 97.8495 119.6999 112.1495 111.9424 116.7026 117.3495 110.894 111.4861 111.2949 108.7149 109.0208 105.2348 110.923 111.2126 110.6094 110.2467 110.2414 103.3738 103.8839 108.9278 108.5436 112.3288 112.3697 110.4754 113.2001 113.2014 113.4976 105.2333 105.4685 105.4553 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 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 D39 D40 D41 D42 D43 D44 D45 5 6 10 4 4 4 5 5 5 6 6 6 7 8 12 3 3 3 7 7 7 8 8 8 2 2 2 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 10 10 10 3 3 3 12 12 12 12 12 12 12 12 12 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 9 15 16 9 15 16 9 15 16 11 11 11 19 20 21 19 20 21 19 20 21 9 17 18 1 15 16 1 15 16 1 15 16 3 17 18 3 17 18 3 17 18 -73.4558 55.1094 170.3395 145.7183 -91.2016 23.0685 34.6523 157.7323 -87.9975 -104.5903 18.4898 132.7599 58.0634 -70.4014 173.8813 -59.2765 60.3755 -179.4587 51.6237 171.2757 -68.5585 -170.5852 -50.9332 69.2326 -176.2825 -56.3825 63.9543 -175.1765 61.1881 -52.3137 63.5344 -60.101 -173.6028 -53.6286 -177.264 69.2342 -178.1155 64.3202 -60.9873 -55.2093 -172.7736 61.9189 59.0114 -58.5529 176.1396 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|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-06 114 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4357 LenP2D= 13888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.17D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00329 0.00461 0.01081 0.01282 0.01362 0.01447 0.03911 0.04347 0.04678 0.05017 0.05695 0.05759 0.06944 0.07008 0.07576 0.07963 0.08392 0.08611 0.10761 0.11238 0.11501 0.11764 0.11819 0.12212 0.13302 0.15292 0.15516 0.16000 0.16135 0.16309 0.16723 0.19208 0.20736 0.21983 0.21995 0.22914 0.24246 0.25121 0.26867 0.29392 0.30787 0.31494 0.31994 0.32129 0.32385 0.32737 0.32921 0.32954 0.33280 0.33394 0.33562 0.35025 0.36800 0.40423 0.47787 0.55218 1.01794 1.02489 1.03085 RFO step: Lambda=-2.04020299D-06. 1 2 0.00075634 0.00000040 0.00000389 0.00000388 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D39 D40 D41 D42 D43 D44 D45 3.51990 3.05521 3.05736 3.63268 3.55827 3.06016 3.05598 3.57932 2.79185 1.88950 2.89247 2.91408 2.08785 2.08734 2.08079 2.08122 2.09377 2.09263 2.07340 2.07401 2.07596 1.92628 1.91538 1.61467 2.08671 1.92339 1.93984 1.89370 1.91627 1.62891 2.09254 1.94263 1.93285 1.96798 1.88841 1.91171 1.93151 1.92598 1.90159 1.90356 1.88902 1.90555 1.79498 1.79496 2.00586 1.99565 1.94243 1.82055 1.92118 1.92279 1.94085 1.94078 1.91594 1.84997 1.84725 1.84940 1.96556 1.97074 1.96811 -1.28029 1.05523 3.03687 2.99485 -1.15065 0.86908 1.02628 -3.11922 -1.09949 -1.32826 0.80943 2.82916 1.00073 -1.31646 2.98658 -1.08235 1.00882 3.10264 0.86086 2.95203 -1.23734 -3.04810 -0.95693 1.13688 -3.04605 -0.96246 1.15282 -3.13277 1.14482 -1.13328 1.05353 -0.95207 3.05303 -1.03692 -3.04251 0.96258 -3.14145 1.07151 -1.06935 -1.02639 -3.09661 1.04571 1.03223 -1.03799 3.10433 0.00012 -0.00002 -0.00009 0.00036 -0.00021 0.00000 -0.00015 0.00026 0.00015 0.00004 0.00000 -0.00003 -0.00003 -0.00005 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00003 0.00014 -0.00002 0.00023 -0.00020 -0.00001 0.00006 -0.00005 0.00002 0.00001 -0.00003 0.00020 0.00015 0.00007 -0.00005 0.00003 0.00000 -0.00002 -0.00003 -0.00010 0.00013 0.00001 -0.00010 0.00010 -0.00003 -0.00005 -0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00021 0.00009 -0.00007 0.00004 -0.00006 -0.00003 0.00009 0.00000 0.00002 0.00010 0.00000 0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00004 0.00004 0.00006 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00005 -0.00114 0.00037 0.00036 -0.00132 0.00016 0.00027 0.00049 -0.00226 -0.00067 -0.00009 -0.00047 0.00050 -0.00009 0.00000 -0.00003 0.00006 0.00005 0.00008 0.00003 -0.00002 0.00001 0.00051 -0.00045 -0.00038 0.00025 -0.00081 0.00078 0.00067 -0.00048 -0.00008 -0.00017 -0.00010 0.00018 -0.00026 -0.00028 -0.00033 0.00037 -0.00074 0.00040 0.00024 0.00008 0.00087 0.00064 -0.00031 0.00027 -0.00104 -0.00024 0.00011 -0.00016 0.00023 -0.00031 0.00037 -0.00021 0.00059 0.00056 0.00036 -0.00046 -0.00047 -0.00038 -0.00527 -0.00495 -0.00435 -0.00624 -0.00514 -0.00529 -0.00648 -0.00538 -0.00553 -0.00674 -0.00563 -0.00578 0.00338 0.00343 0.00338 -0.00074 -0.00070 -0.00067 -0.00005 -0.00001 0.00001 -0.00022 -0.00018 -0.00015 -0.00412 -0.00451 -0.00473 0.00545 0.00389 0.00502 0.00494 0.00338 0.00451 0.00507 0.00351 0.00465 -0.00400 -0.00371 -0.00348 -0.00350 -0.00321 -0.00298 -0.00304 -0.00275 -0.00252 0.00087 -0.00031 -0.00027 0.00070 -0.00029 -0.00020 -0.00040 0.00196 0.00066 0.00007 0.00055 -0.00055 0.00011 0.00003 0.00003 -0.00003 -0.00004 -0.00009 -0.00002 0.00002 -0.00001 -0.00032 0.00046 0.00029 -0.00017 0.00052 -0.00066 -0.00067 0.00044 0.00020 0.00014 0.00008 -0.00017 0.00017 0.00017 0.00022 -0.00028 0.00065 -0.00039 -0.00030 0.00008 -0.00075 -0.00076 0.00039 -0.00008 0.00079 0.00022 -0.00003 0.00022 -0.00019 0.00024 -0.00044 0.00020 -0.00055 -0.00052 -0.00036 0.00046 0.00043 0.00034 0.00420 0.00408 0.00358 0.00697 0.00608 0.00619 0.00709 0.00621 0.00631 0.00746 0.00658 0.00668 -0.00340 -0.00338 -0.00337 0.00046 0.00046 0.00042 -0.00017 -0.00017 -0.00021 -0.00006 -0.00006 -0.00011 0.00376 0.00413 0.00439 -0.00597 -0.00447 -0.00551 -0.00546 -0.00395 -0.00499 -0.00580 -0.00429 -0.00533 0.00346 0.00310 0.00299 0.00302 0.00266 0.00255 0.00272 0.00236 0.00225 -0.00026 0.00005 0.00008 -0.00062 -0.00013 0.00007 0.00008 -0.00030 -0.00001 -0.00002 0.00008 -0.00004 0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00019 0.00001 -0.00008 0.00005 -0.00030 0.00011 0.00000 -0.00004 0.00011 -0.00003 -0.00002 0.00000 -0.00009 -0.00011 -0.00011 0.00010 -0.00009 0.00000 -0.00006 0.00016 0.00012 -0.00011 0.00008 0.00019 -0.00024 -0.00003 0.00008 0.00005 0.00003 -0.00007 -0.00007 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00003 -0.00109 -0.00086 -0.00077 0.00072 0.00094 0.00090 0.00061 0.00083 0.00079 0.00072 0.00094 0.00090 -0.00002 0.00005 0.00001 -0.00027 -0.00024 -0.00025 -0.00022 -0.00018 -0.00020 -0.00028 -0.00025 -0.00026 -0.00036 -0.00038 -0.00034 -0.00052 -0.00057 -0.00048 -0.00052 -0.00057 -0.00048 -0.00072 -0.00078 -0.00069 -0.00054 -0.00061 -0.00049 -0.00048 -0.00055 -0.00043 -0.00032 -0.00039 -0.00027 3.51964 3.05526 3.05745 3.63206 3.55814 3.06023 3.05607 3.57902 2.79183 1.88948 2.89255 2.91403 2.08787 2.08737 2.08079 2.08125 2.09378 2.09262 2.07340 2.07401 2.07596 1.92647 1.91539 1.61459 2.08675 1.92309 1.93996 1.89370 1.91624 1.62902 2.09251 1.94261 1.93286 1.96789 1.88830 1.91160 1.93161 1.92589 1.90159 1.90350 1.88918 1.90567 1.79487 1.79504 2.00606 1.99541 1.94240 1.82062 1.92124 1.92282 1.94078 1.94071 1.91592 1.85001 1.84729 1.84941 1.96556 1.97070 1.96808 -1.28137 1.05438 3.03611 2.99557 -1.14970 0.86998 1.02689 -3.11839 -1.09870 -1.32754 0.81037 2.83005 1.00071 -1.31641 2.98658 -1.08262 1.00858 3.10239 0.86063 2.95184 -1.23754 -3.04839 -0.95718 1.13662 -3.04641 -0.96284 1.15248 -3.13329 1.14424 -1.13376 1.05301 -0.95264 3.05255 -1.03764 -3.04329 0.96189 3.14120 1.07090 -1.06984 -1.02687 -3.09717 1.04527 1.03191 -1.03838 3.10406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000082 0.002972 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083806e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 12 4 5 6 10 3 7 8 12 11 22 10 11 13 14 15 16 17 18 19 20 21 1.8627 1.6167 1.6179 1.9223 1.883 1.6194 1.6172 1.8941 1.4774 0.9999 1.5306 1.5421 1.1048 1.1046 1.1011 1.1013 1.108 1.1074 1.0972 1.0975 1.0986 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 4 5 5 6 3 3 3 7 7 8 2 1 10 10 10 11 11 13 1 1 1 9 9 15 3 3 3 9 9 17 2 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 10 6 10 10 7 8 12 8 12 12 11 22 11 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 110.3677 109.7433 92.5138 119.5596 110.2022 111.1448 108.501 109.7944 93.3296 119.8939 111.3044 110.7443 112.7567 108.1979 109.5328 110.6673 110.3506 108.9531 109.0659 108.2328 109.1802 102.845 102.8435 114.9275 114.3424 111.293 104.3098 110.0757 110.1677 111.2025 111.1986 109.7753 105.9953 105.8396 105.9628 112.6184 112.9151 112.7643 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 D39 D40 D41 D42 D43 D44 5 6 10 4 4 4 5 5 5 6 6 6 7 8 12 3 3 3 7 7 7 8 8 8 2 2 2 11 11 11 13 13 13 14 14 14 10 10 10 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 10 10 10 3 3 3 12 12 12 12 12 12 12 12 12 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 22 22 22 9 15 16 9 15 16 9 15 16 11 11 11 19 20 21 19 20 21 19 20 21 9 17 18 1 15 16 1 15 16 1 15 16 3 17 18 3 17 18 3 17 -73.3551 60.4605 174.0001 171.5923 -65.9272 49.7947 58.8014 -178.7181 -62.9963 -76.1036 46.3769 162.0987 57.3376 -75.4275 171.1184 -62.014 57.8011 177.7681 49.3235 169.1386 -70.8944 -174.6434 -54.8283 65.1387 -174.5258 -55.1449 66.0519 -179.4946 65.5931 -64.9319 60.3628 -54.5494 174.9256 -59.4109 -174.3232 55.1518 180.0084 61.3932 -61.2694 -58.8075 -177.4227 59.9147 59.1426 -59.4726 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.16919999999993 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.638808 0.000000 5.035121 1.694618 0.000000 1.689821 7.599589 6.137239 0.000000 1.434418 6.721693 5.078319 2.505139 0.000000 1.435561 7.430961 5.826803 2.488611 2.488126 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46.9389 -10.3448 -6.1669 -8.5862 -5.1781 -4448.5784 -400.2601 -344.2340 -388.9303 -151.3010 11.4750 1.3791 39.2091 -0.6412 -933.5817 -1056.5871 -122.1491 11.7512 33.4673 -19.8686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.16919999999993 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.948272 0.000000 5.199903 1.882955 0.000000 1.862653 8.022369 6.468766 0.000000 1.616747 7.231362 5.468988 2.859994 0.000000 1.617888 7.507385 5.713376 2.850095 2.795039 0.000000 7.287920 1.619369 2.846582 8.119875 7.432475 8.142609 0.000000 7.579378 1.617157 2.867593 8.554894 8.151044 7.908748 2.801415 0.000000 2.823397 4.135826 2.384700 4.142444 3.319794 3.517398 4.642772 4.860089 0.000000 1.922333 5.313406 3.756570 2.734764 2.907882 2.925188 5.580788 5.876815 1.530629 0.000000 4.225666 2.807189 1.477381 5.227284 4.751771 4.907879 3.281295 3.484345 1.542062 2.509804 0.000000 7.831429 1.894093 2.747250 9.172793 7.848432 8.275101 2.904951 2.893550 5.073219 6.485871 4.135015 0.000000 3.003706 4.412584 2.593605 4.540464 3.628352 3.160355 5.243371 4.935718 1.104842 2.181105 2.169183 5.133844 0.000000 2.989831 4.348756 2.598098 4.422074 2.901224 3.889629 4.695614 5.369023 1.104573 2.176886 2.170446 4.998956 1.790089 0.000000 2.418459 5.601392 4.183344 2.835978 3.760273 2.959864 5.975772 5.865445 2.230684 1.101108 2.865570 6.918882 2.560253 3.128348 0.000000 2.418580 5.532716 4.171008 2.663338 3.066564 3.752378 5.475547 6.222871 2.223835 1.101334 2.852034 6.800864 3.127347 2.550026 1.818273 0.000000 4.563564 2.953022 2.129327 5.297254 4.939097 5.526756 2.832622 3.822514 2.200323 2.783129 1.107975 4.418314 3.100488 2.523474 3.248234 2.677495 0.000000 4.568990 3.053778 2.130028 5.391975 5.401433 5.030717 3.683246 3.182599 2.199819 2.781795 1.107373 4.579354 2.524354 3.100845 2.691860 3.233267 1.812211 0.000000 7.585076 2.436547 2.846394 8.957435 7.386408 8.158687 3.011537 3.774171 4.943588 6.368129 4.195996 1.097197 5.112220 4.634661 6.960914 6.596425 4.354945 4.872614 0.000000 7.690068 2.434531 2.799476 9.146268 7.784336 7.923757 3.776168 3.035718 5.004905 6.471317 4.246749 1.097520 4.827380 5.013505 6.835154 6.954071 4.780796 4.590189 1.826100 0.000000 8.880159 2.436980 3.732632 10.162597 8.910127 9.335770 3.178427 3.118803 6.095684 7.462089 5.037065 1.098550 6.182399 6.047422 7.849744 7.724447 5.217722 5.382518 1.830105 1.828775 0.000000 2.373289 8.953372 7.342928 0.999878 3.141535 3.033337 9.080571 9.490304 4.978218 3.650073 6.156860 10.031787 5.268451 5.183927 3.731495 3.632365 6.263603 6.329064 9.786533 9.962254 11.043631 0.000000 1.7643860 0.2010610 0.1992507 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4272 LenP2D= 13363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1403.69953485268 -1403.72916881638 -0.029633963700 -1404.29944421230 -0.570275395922 -1404.37121477846 -0.071770566158 -1404.52607312617 -0.154858347712 -1404.53258167712 -0.006508550946 -1404.53338692466 -0.000805247544 -1404.53373750803 -0.000350583363 -1404.53375196234 -0.000014454315 -1404.53375392016 -0.000001957821 -1404.53373192209 0.000021998068 -1404.53373208741 -0.000000165313 -1404.53373205393 0.000000033478 -1404.53373210322 -0.000000049291 -1404.53373211271 -0.000000009489 -1404.53373211276 -0.000000000050 -1404.53373211281 -0.000000000054 -1404.53373211282 -0.000000000009 -1404.53373211 18 1.402866374778e+03 -5.347002599075e+03 1.525914625291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06663708e-01 -4.03827407e-01 2.68658088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034548032 0.112959882 0.033693074 -0.033247394 -0.112438453 0.004385924 -0.038659119 -0.043892073 -0.002368182 0.003930709 0.054702435 0.031991086 0.023847323 -0.163319355 0.115347536 -0.090046656 -0.020025500 -0.180451054 0.023417809 0.102602023 0.168267776 0.047675952 0.085126564 -0.173981533 0.005549329 -0.013686129 0.002542624 0.059717160 0.050090401 -0.002882857 -0.010040292 0.008633465 -0.000591473 0.029882817 -0.077775330 0.006364116 0.000173819 0.003931307 0.001512456 -0.000024381 0.005680246 -0.003711566 -0.009363276 -0.009111478 0.002165008 -0.006822388 -0.010876540 -0.000444497 -0.003257195 0.002582823 -0.000393471 -0.003228937 0.003228133 0.000264246 -0.004798349 0.008805243 0.000821318 -0.004667525 0.008583724 -0.002482152 -0.000766601 0.011442115 -0.000738557 -0.023820841 -0.007243502 0.000690179 0.180451054 0.056672296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1404.68814555386 -1404.69399921500 -0.005853661140 -1404.69367251043 0.000326704565 -1404.69407251385 -0.000400003421 -1404.69407098914 0.000001524711 -1404.69406892628 0.000002062863 -1404.69407894778 -0.000010021505 -1404.69414839993 -0.000069452140 -1404.69414839257 0.000000007360 -1404.69414807339 0.000000319177 -1404.69414853354 -0.000000460148 -1404.69414854452 -0.000000010981 -1404.69414854530 -0.000000000787 -1404.69414854555 -0.000000000249 -1404.69414854556 -0.000000000007 -1404.69414854557 -0.000000000006 -1404.69414855 16 1.399977064309e+03 -5.210126264013e+03 1.460162055927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V V V V V V V V V V V V V V V V V V -88.329275 -88.327299 -18.821986 -18.816207 -18.799582 -18.799169 -18.796082 -18.796062 -9.984638 -9.984572 -9.977480 -9.948120 -7.920320 -7.918150 -5.939985 -5.938859 -5.937758 -5.937422 -5.937164 -5.934882 -1.015040 -1.013467 -0.940125 -0.932186 -0.913157 -0.910318 -0.778575 -0.747860 -0.693563 -0.627407 -0.596462 -0.573579 -0.498651 -0.494772 -0.482472 -0.467938 -0.458199 -0.455641 -0.437096 -0.431534 -0.412321 -0.405789 -0.393998 -0.389805 -0.379635 -0.355449 -0.348550 -0.298126 -0.288323 -0.284886 -0.280403 -0.276788 -0.271315 -0.269884 -0.268868 -0.257576 -0.256703 -0.140819 -0.131426 -0.080685 -0.076745 -0.033181 -0.022354 -0.000003 0.005728 0.033287 0.047871 0.064950 0.079619 0.091178 0.103781 0.116200 0.127771 0.131811 0.160260 0.165118 0.167503 0.203705 0.207829 0.212270 0.222853 0.227459 0.255901 0.264645 0.273793 0.305616 0.343091 0.353551 0.375591 0.394204 0.428816 0.451014 0.466510 0.496695 0.530016 0.559666 0.567260 0.577864 0.595599 0.601802 0.611578 0.628734 0.663252 0.679918 0.689506 0.722182 0.724017 0.732652 0.743603 0.750255 0.762389 0.789556 0.806584 0.812826 0.827467 0.835770 0.885153 0.905173 0.940924 0.955624 0.979847 1.013697 1.018596 1.023037 1.047748 1.070616 1.095046 1.106523 1.151557 1.251607 1.327857 1.350255 1.355242 1.410275 1.563369 1.636437 5.012193 5.020170 5.034510 5.037651 5.048384 5.100216 7.175358 7.226000 22.444290 22.481872 22.532213 22.598355 41.346474 41.372512 41.381464 41.385673 41.424823 41.459872 191.387121 191.447463 121.098384 121.098385 29.118547 29.119296 29.118856 29.118755 29.118677 29.118640 15.959117 15.955077 15.953695 15.956862 18.406946 18.407248 17.469892 17.475215 17.470239 17.476528 17.475061 17.477234 2.576647 2.586621 2.656875 2.774330 2.876530 2.877543 1.605433 1.887338 2.029504 2.438637 2.611980 1.522171 1.871304 1.987529 1.069338 2.015189 2.049795 1.609609 1.717499 1.236690 2.027242 1.990180 1.544450 1.901345 2.174252 1.835124 1.201124 2.217232 2.317403 2.310728 2.151050 2.184967 2.304798 2.238458 2.321602 2.463660 2.411700 3.399215 3.424804 3.009141 2.919388 2.665409 2.800543 2.922083 2.991455 1.488895 1.758984 0.988288 1.307538 1.466291 1.480976 1.281060 1.159288 1.256948 1.502970 1.516985 1.372608 1.687775 1.326421 1.338164 1.528363 1.441066 1.204010 1.547558 1.377845 1.848729 1.577237 1.991701 2.578283 2.654121 2.629424 2.689200 2.952238 2.725139 2.625206 2.662066 2.578583 2.567128 2.528024 2.512446 2.488534 2.559764 2.685196 2.579975 2.724392 2.710793 2.722376 2.680026 2.639636 2.681610 2.452250 2.747684 2.924450 2.753034 2.992128 2.993934 3.037849 2.842280 3.057309 3.016901 2.923828 2.669462 2.702230 2.642893 2.564235 2.831604 2.681756 2.952979 2.850382 3.735745 4.853902 4.742307 4.206358 4.700707 4.675664 4.966297 13.844335 13.874708 13.859876 13.867441 13.828614 13.802523 29.653737 29.680555 57.409251 57.395158 57.398425 57.378641 105.860532 105.857967 105.856497 105.856838 105.854826 105.848044 495.163276 495.229628 1.399977064309D+03 PT1356.500S Thu Mar 1 22:13:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O C C C C H H H H H H H H H H 1.222941 1.238603 -0.472598 -0.635830 -0.533744 -0.538788 -0.546478 -0.537641 -0.373110 -0.631540 -0.236860 -0.814074 0.249501 0.268426 0.287660 0.301976 0.236585 0.230048 0.294093 0.294662 0.294492 0.401677 0.00000 -18.79917 -18.79608 -18.79606 -9.98464 -9.98457 -9.97748 -9.94812 -7.92032 -7.91815 -5.93998 -5.93886 -5.93776 -5.93742 -5.93716 -5.93488 -1.01504 -1.01347 -0.94013 -0.93219 -0.91316 -0.91032 -0.77857 -0.74786 -0.69356 -0.62741 -0.59646 -0.57358 -0.49865 -0.49477 -0.48247 -0.46794 -0.45820 -0.45564 -0.43710 -0.43153 -0.41232 -0.40579 -0.39400 -0.38981 -0.37964 -0.35545 -0.34855 -0.29813 -0.28832 -0.28489 -0.28040 -0.27679 -0.27132 -0.26988 -0.26887 -0.25758 -0.25670 -0.14082 -0.13143 -0.08069 -0.07675 -0.03318 -0.02235 0.00000 0.00573 0.03329 0.04787 0.06495 0.07962 0.09118 0.10378 0.11620 0.12777 0.13181 0.16026 0.16512 0.16750 0.20371 0.20783 0.21227 0.22285 0.22746 0.25590 0.26464 0.27379 0.30562 0.34309 0.35355 0.37559 0.39420 0.42882 0.45101 0.46651 0.49670 0.53002 0.55967 0.56726 0.57786 0.59560 0.60180 0.61158 0.62873 0.66325 0.67992 0.68951 0.72218 0.72402 0.73265 0.74360 0.75026 0.76239 0.78956 0.80658 0.81283 0.82747 0.83577 0.88515 0.90517 0.94092 0.95562 0.97985 1.01370 1.01860 1.02304 1.04775 1.07062 1.09505 1.10652 1.15156 1.25161 1.32786 1.35026 1.35524 1.41028 1.56337 1.63644 5.01219 5.02017 5.03451 5.03765 5.04838 5.10022 7.17536 7.22600 22.44429 22.48187 22.53221 22.59835 41.34647 41.37251 41.38146 41.38567 41.42482 41.45987 191.38712 191.44746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32928 -88.32730 -18.82199 -18.81621 -18.79958 -18.79917 -18.79608 -18.79606 -9.98464 -9.98457 -9.97748 -9.94812 -7.92032 -7.91815 -5.93998 -5.93886 -5.93776 -5.93742 -5.93716 -5.93488 -1.01504 -1.01347 -0.94013 -0.93219 -0.91316 -0.91032 -0.77857 -0.74786 -0.69356 -0.62741 -0.59646 -0.57358 -0.49865 -0.49477 -0.48247 -0.46794 -0.45820 -0.45564 -0.43710 -0.43153 -0.41232 -0.40579 -0.39400 -0.38981 -0.37964 -0.35545 -0.34855 -0.29813 -0.28832 -0.28489 -0.28040 -0.27679 -0.27132 -0.26988 -0.26887 -0.25758 -0.25670 -0.14082 -0.13143 -0.08069 -0.07675 -0.03318 -0.02235 0.00000 0.00573 0.03329 0.04787 0.06495 0.07962 0.09118 0.10378 0.11620 0.12777 0.13181 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74110 1.22729 0.97825 1.00522 1.17379 0.52278 1.79796 1.79520 1.79623 0.21000 0.20959 0.20795 0.69972 0.67105 0.70247 0.53746 0.41805 0.26064 0.74109 1.22731 0.97801 1.00538 1.17458 0.51058 1.79610 1.79722 1.79636 0.21056 0.20909 0.20795 0.66938 0.70232 0.70421 0.53634 0.42667 0.25365 1.13269 0.85907 0.96364 0.96572 0.90528 1.06420 1.33915 0.28194 0.39084 0.51195 1.13263 0.85923 0.96235 0.95918 1.01245 1.01772 1.31381 0.30255 0.43981 0.57143 1.13290 0.85886 0.98413 1.01764 1.20999 1.05462 0.98740 0.50233 0.39422 0.36746 1.13290 0.85886 0.98423 1.01649 1.18742 1.19384 0.87034 0.49113 0.46608 0.30772 1.13290 0.85887 0.98363 1.01913 1.17278 1.17473 0.90377 0.48234 0.45960 0.32537 1.13290 0.85886 0.98451 1.01785 1.14671 1.17930 0.92451 0.46528 0.45943 0.33410 1.17424 0.81425 0.72402 0.62956 0.82115 0.89107 0.96712 0.02431 0.10948 0.18205 1.17440 0.81406 0.73196 0.76885 0.75760 0.88010 0.98559 0.07337 0.12715 0.27019 1.17441 0.81421 0.74452 0.62699 0.77179 0.82956 0.98095 0.01857 0.07937 0.20839 1.17430 0.81423 0.74050 0.79470 0.94230 0.75985 0.98904 0.20096 0.09844 0.21186 0.50704 0.23894 0.50594 0.23595 0.50313 0.20547 0.50254 0.20367 0.51041 0.25389 0.51243 0.25918 0.49932 0.20863 0.49902 0.20674 0.49996 0.21447 0.47301 0.14251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O C C C C H H H H H H H H H H 1.045227 1.053203 -0.414475 -0.571156 -0.509530 -0.509002 -0.513102 -0.503431 -0.337262 -0.583277 -0.248775 -0.726186 0.254022 0.258111 0.291406 0.293797 0.235694 0.228398 0.292050 0.294237 0.285570 0.384482 0.00000 6.41755728e-01 -3.64482777e-01 1.28884985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6312 -0.9264 0.3276 1.9043 -85.2783 -88.8798 -98.3751 -27.2482 -0.7893 0.3875 5.5661 1.9646 -7.5307 -27.2482 -0.7893 0.3875 -23.2337 -14.1329 -9.8696 19.0491 -44.5978 18.1738 -5.5815 -2.9735 -7.9628 -1.4330 -4813.1803 -473.6635 -406.1835 -505.0008 6.4270 9.1534 -3.3318 89.2155 0.7900 -1054.4303 -1195.3843 -144.9502 11.5910 42.6698 -39.8428 0 -1404.6941485 9.672E-9 1.045E-4 4.1382603,1.4606428,-5.598903,-20.2584023,-0.5868037,0.2881123 C01 [X(C4H10O6S2)] 0.6417557 -0.3644828 0.128885 @ -0.000087965 -0.000284429 0.000053036 -0.000261465 0.000231169 -0.000144177 0.000333681 0.000042810 -0.000045693 -0.000096762 0.000010022 -0.000097359 -0.000177230 0.000013045 -0.000022082 0.000124662 0.000025005 0.000047061 -0.000008005 -0.000006450 0.000009471 -0.000007887 -0.000096495 0.000126407 0.000067077 0.000100613 -0.000009772 0.000171492 0.000137241 0.000011365 -0.000257504 0.000080538 0.000078729 0.000095180 -0.000238837 0.000015912 -0.000023881 -0.000021047 0.000047419 0.000002118 -0.000040104 -0.000096417 0.000129390 0.000024561 -0.000017685 -0.000022958 0.000032209 -0.000060899 0.000062558 -0.000015956 -0.000016950 0.000016362 -0.000011590 -0.000012265 -0.000017892 -0.000013826 -0.000013990 0.000009257 -0.000003559 -0.000007015 -0.000000218 -0.000005529 0.000013018 -0.000050011 0.000040610 0.000141888 208.16919999999993 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000268018 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H10O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.16919999999993 0 1 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2009.inp" -scrdir="/scratch/" chk=000268018-Freq.chk nprocshared=4 mem=3GB #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 000268018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000359 0.000109 0.124269 0.035977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.521618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.2930123494 156 352 156 57 57 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.16919999999993 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.948272 0.000000 5.199903 1.882954 0.000000 1.862653 8.022368 6.468766 0.000000 1.616746 7.231362 5.468987 2.859994 0.000000 1.617889 7.507385 5.713377 2.850096 2.795039 0.000000 7.287920 1.619369 2.846581 8.119875 7.432475 8.142609 0.000000 7.579378 1.617157 2.867593 8.554894 8.151044 7.908748 2.801415 0.000000 2.823397 4.135826 2.384700 4.142444 3.319794 3.517398 4.642773 4.860089 0.000000 1.922332 5.313406 3.756571 2.734763 2.907881 2.925189 5.580788 5.876815 1.530630 0.000000 4.225666 2.807189 1.477380 5.227284 4.751770 4.907879 3.281296 3.484345 1.542062 2.509804 0.000000 7.831429 1.894092 2.747251 9.172794 7.848432 8.275101 2.904950 2.893550 5.073220 6.485872 4.135015 0.000000 3.003707 4.412583 2.593605 4.540464 3.628352 3.160355 5.243371 4.935718 1.104841 2.181105 2.169182 5.133844 0.000000 2.989832 4.348756 2.598098 4.422074 2.901224 3.889630 4.695614 5.369023 1.104574 2.176887 2.170446 4.998957 1.790089 0.000000 2.418459 5.601391 4.183344 2.835978 3.760273 2.959865 5.975771 5.865444 2.230684 1.101108 2.865569 6.918882 2.560253 3.128349 0.000000 2.418579 5.532716 4.171008 2.663338 3.066564 3.752378 5.475548 6.222871 2.223835 1.101333 2.852034 6.800864 3.127346 2.550026 1.818273 0.000000 4.563564 2.953022 2.129327 5.297254 4.939097 5.526757 2.832622 3.822513 2.200324 2.783129 1.107976 4.418314 3.100488 2.523475 3.248234 2.677495 0.000000 4.568990 3.053778 2.130028 5.391975 5.401432 5.030717 3.683246 3.182599 2.199819 2.781796 1.107373 4.579355 2.524354 3.100845 2.691860 3.233268 1.812211 0.000000 7.585077 2.436546 2.846394 8.957436 7.386408 8.158687 3.011536 3.774171 4.943589 6.368130 4.195996 1.097197 5.112220 4.634661 6.960915 6.596425 4.354946 4.872614 0.000000 7.690069 2.434530 2.799476 9.146268 7.784336 7.923757 3.776168 3.035718 5.004904 6.471317 4.246749 1.097521 4.827380 5.013505 6.835154 6.954071 4.780796 4.590188 1.826100 0.000000 8.880160 2.436980 3.732632 10.162597 8.910127 9.335770 3.178427 3.118803 6.095684 7.462090 5.037065 1.098550 6.182399 6.047422 7.849744 7.724447 5.217722 5.382519 1.830105 1.828776 0.000000 2.373289 8.953372 7.342928 0.999877 3.141535 3.033337 9.080571 9.490304 4.978217 3.650073 6.156859 10.031787 5.268450 5.183926 3.731496 3.632365 6.263603 6.329064 9.786533 9.962253 11.043630 0.000000 C4H10O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.16919999999993 AuxInfo=1/0/N:12,9,11,10,7,8,4,5,6,3,2,1/E:(5,6)(8,9)/CRV:5.1,6.1,8.1,9.1/rA:22SSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;s2;s1;s1;s1;s2;s2;;s1s9;s3s9;s2;s9;s9;s10;s10;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7643862 0.2010609 0.1992507 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= 5050 NPrTT= 24590 LenC2= 4272 LenP2D= 13363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1403.75534329661 -1404.02853155375 -0.273188257137 -1403.32386510785 0.704666445892 -1403.50617085196 -0.182305744107 -1404.64932353373 -1.143152681765 -1404.53598732475 0.113336208971 -1404.63227011468 -0.096282789928 -1404.68406869536 -0.051798580679 -1404.69388229046 -0.009813595099 -1404.69390538069 -0.000023090231 -1404.69400829409 -0.000102913398 -1404.69400979343 -0.000001499336 -1404.69401174570 -0.000001952275 -1404.69414913813 -0.000137392434 -1404.69414889366 0.000000244475 -1404.69414910439 -0.000000210727 -1404.69414920159 -0.000000097209 -1404.69414928095 -0.000000079359 -1404.69414928608 -0.000000005126 -1404.69414928689 -0.000000000809 -1404.69414928687 0.000000000020 -1404.69414928687 -0.000000000005 -1404.69414929 22 1.399977062746e+03 -5.210126314359e+03 1.460162089976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929972. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.18D-15 1.45D-09 XBig12= 3.18D+02 8.27D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.18D-15 1.45D-09 XBig12= 3.61D+02 3.45D+00. 66 vectors produced by pass 2 Test12= 8.18D-15 1.45D-09 XBig12= 1.40D+00 1.75D-01. 66 vectors produced by pass 3 Test12= 8.18D-15 1.45D-09 XBig12= 1.04D-03 4.34D-03. 51 vectors produced by pass 4 Test12= 8.18D-15 1.45D-09 XBig12= 2.07D-07 5.71D-05. 9 vectors produced by pass 5 Test12= 8.18D-15 1.45D-09 XBig12= 1.35D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.45D-09 XBig12= 1.95D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.288 3.212 103.455 0.009 0.022 102.205 251.242 -16.566 252.710 1.178 3.060 309.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.900S Thu Mar 1 22:16:00 2018 -88.32927 -88.32730 -18.82198 -18.81621 -18.79958 -18.79917 -18.79608 -18.79606 -9.98464 -9.98457 -9.97748 -9.94812 -7.92032 -7.91815 -5.93998 -5.93886 -5.93776 -5.93742 -5.93716 -5.93488 -1.01504 -1.01347 -0.94012 -0.93219 -0.91316 -0.91032 -0.77858 -0.74786 -0.69356 -0.62741 -0.59646 -0.57358 -0.49865 -0.49477 -0.48247 -0.46794 -0.45820 -0.45564 -0.43710 -0.43153 -0.41232 -0.40579 -0.39400 -0.38981 -0.37964 -0.35545 -0.34855 -0.29813 -0.28832 -0.28489 -0.28040 -0.27679 -0.27132 -0.26988 -0.26887 -0.25758 -0.25670 -0.14082 -0.13143 -0.08068 -0.07674 -0.03318 -0.02235 0.00000 0.00573 0.03329 0.04787 0.06495 0.07962 0.09118 0.10378 0.11620 0.12777 0.13181 0.16026 0.16512 0.16750 0.20370 0.20783 0.21227 0.22285 0.22746 0.25591 0.26465 0.27382 0.30562 0.34309 0.35355 0.37559 0.39420 0.42881 0.45101 0.46651 0.49669 0.53001 0.55966 0.56726 0.57786 0.59560 0.60181 0.61158 0.62874 0.66325 0.67992 0.68951 0.72218 0.72402 0.73266 0.74360 0.75026 0.76240 0.78956 0.80658 0.81283 0.82746 0.83576 0.88516 0.90517 0.94092 0.95562 0.97985 1.01370 1.01860 1.02304 1.04775 1.07062 1.09505 1.10652 1.15156 1.25160 1.32785 1.35026 1.35524 1.41029 1.56336 1.63644 5.01219 5.02016 5.03451 5.03766 5.04838 5.10021 7.17536 7.22600 22.44429 22.48187 22.53221 22.59835 41.34647 41.37251 41.38147 41.38568 41.42482 41.45988 191.38712 191.44746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O C C C C H H H H H H H H H H 1.045201 1.053228 -0.414495 -0.571146 -0.509523 -0.508996 -0.513107 -0.503436 -0.337368 -0.583261 -0.248726 -0.726171 0.254045 0.258132 0.291412 0.293799 0.235701 0.228395 0.292039 0.294231 0.285563 0.384482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O O O C C C C 1.045201 1.053228 -0.414495 -0.186664 -0.509523 -0.508996 -0.513107 -0.503436 0.174809 0.001950 0.215370 0.145663 0.00000 6.42251906e-01 3.47990403e-01 -1.66342099e-01 1.62288335e+02 3.21200466e+00 1.03455300e+02 9.03683187e-03 2.16523818e-02 1.02205230e+02 -10.0683 -4.2332 -0.0012 0.0009 0.0023 3.6109 12.1709 13.7341 23.8477 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 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