Gaussian 09 GINC-KIMIK2024 CBGUSER 000138491 EM64L-G09RevD.01 12-Jul-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 144.2378 0 1 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18208.inp" -scrdir="/scratch/" chk=000138491.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 000138491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 4 5 4 6 4 7 8 9 10 11 12 13 14 15 16 17 1.8336 1.8107 1.8337 1.8106 1.8336 1.8108 1.0941 1.0937 1.0933 1.0925 1.0932 1.0925 1.0937 1.0938 1.0932 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 1 1 1 2 2 3 1 1 1 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 99.4649 99.4705 99.4523 109.8454 109.8437 109.1008 109.8265 109.0997 109.1036 108.5637 110.8822 111.3863 108.0685 107.64 110.1715 110.8772 111.3859 108.5629 110.1738 108.0712 107.6417 108.5526 110.8803 111.3848 108.0712 107.6443 110.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 2 3 8 9 10 11 1 3 8 12 13 14 1 2 8 15 16 17 -179.5475 59.5486 -60.0013 166.0508 47.4764 -75.6011 59.5457 -179.5401 -60.0012 47.4863 -75.5901 166.0606 -179.5483 59.5365 -60.0001 166.0242 47.4545 -75.6304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 102 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 17 17 17 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= 2775 NPrTT= 12420 LenC2= 2611 LenP2D= 8081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.72D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00230 0.00244 0.00684 0.00775 0.01188 0.07497 0.08259 0.09150 0.09244 0.09645 0.09831 0.09833 0.10232 0.10336 0.11814 0.14671 0.15843 0.16000 0.16000 0.16003 0.16047 0.16131 0.16278 0.19871 0.21072 0.21246 0.22170 0.23831 0.23874 0.25222 0.25246 0.25825 0.25991 0.27951 0.33919 0.34283 0.34387 0.34390 0.34431 0.34444 0.34500 0.34546 0.34581 0.34924 RFO step: Lambda=-5.20550779D-08. 1 2 3 0.00269502 0.00000268 0.00000000 0.00000212 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.56030 3.56961 3.55992 3.56978 3.56093 3.56972 2.08677 2.08096 2.08195 2.08070 2.08200 2.08060 2.08099 2.08095 2.08200 2.08068 1.72326 1.72432 1.72312 1.92142 1.92164 1.90007 1.92006 1.90060 1.89965 1.85591 1.93129 1.90540 1.91789 1.91693 1.93480 1.93130 1.90581 1.85558 1.93460 1.91763 1.91730 1.85602 1.93136 1.90579 1.91763 1.91658 1.93483 -2.84223 1.32111 -0.76004 -3.01048 1.19060 -0.94337 1.31734 -2.84506 -0.76452 1.18138 -0.95262 -3.02021 -2.84239 1.32014 -0.76097 -3.00825 1.19305 -0.94128 -0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00017 -0.00003 -0.00014 -0.00007 -0.00019 -0.00006 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00005 0.00005 -0.00001 -0.00009 0.00013 -0.00004 -0.00005 0.00010 0.00007 -0.00015 0.00001 -0.00013 0.00011 0.00008 -0.00018 0.00006 0.00014 0.00002 -0.00013 0.00006 0.00001 -0.00007 -0.00004 -0.00002 0.00006 -0.00167 -0.00186 -0.00174 0.00029 0.00019 0.00011 -0.00048 -0.00037 -0.00038 0.00054 0.00043 0.00065 0.00214 0.00200 0.00200 0.00048 0.00049 0.00045 0.00011 -0.00008 0.00016 -0.00004 0.00026 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00006 -0.00012 -0.00005 -0.00009 0.00001 -0.00004 0.00000 -0.00009 0.00007 0.00005 -0.00004 -0.00001 0.00016 -0.00001 0.00001 -0.00011 -0.00003 0.00020 -0.00001 -0.00016 -0.00005 0.00006 0.00000 0.00011 -0.00004 0.00010 -0.00017 -0.00001 -0.00011 0.00002 -0.00002 0.00138 0.00143 0.00146 0.00014 0.00004 0.00009 0.00119 0.00128 0.00110 0.00065 0.00072 0.00066 0.00044 0.00025 0.00021 -0.00006 -0.00010 0.00001 -0.00011 0.00007 -0.00007 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00003 0.00001 -0.00010 -0.00004 -0.00004 0.00007 -0.00005 -0.00008 0.00004 0.00003 0.00000 0.00006 0.00006 0.00001 -0.00001 -0.00012 0.00000 0.00005 0.00001 0.00006 -0.00002 -0.00003 -0.00007 0.00006 0.00013 -0.00011 0.00006 -0.00020 0.00005 -0.00178 -0.00184 -0.00176 0.00167 0.00161 0.00157 -0.00033 -0.00033 -0.00029 0.00173 0.00171 0.00175 0.00279 0.00271 0.00265 0.00092 0.00074 0.00066 3.56024 3.56950 3.55994 3.56967 3.56100 3.56965 2.08675 2.08091 2.08194 2.08068 2.08200 2.08059 2.08094 2.08091 2.08197 2.08069 1.72316 1.72428 1.72308 1.92149 1.92159 1.89999 1.92011 1.90063 1.89965 1.85597 1.93135 1.90541 1.91788 1.91681 1.93479 1.93135 1.90582 1.85564 1.93458 1.91760 1.91723 1.85609 1.93148 1.90568 1.91769 1.91638 1.93489 -2.84401 1.31927 -0.76180 -3.00881 1.19222 -0.94180 1.31701 -2.84539 -0.76481 1.18311 -0.95091 -3.01846 -2.83960 1.32286 -0.75832 -3.00733 1.19379 -0.94061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000016 0.008577 0.002695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.677987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 4 5 4 6 4 7 8 9 10 11 12 13 14 15 16 17 1.884 1.889 1.8838 1.889 1.8844 1.889 1.1043 1.1012 1.1017 1.1011 1.1017 1.101 1.1012 1.1012 1.1017 1.101 -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 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 4 4 4 1 1 1 2 2 3 1 1 1 9 9 10 2 2 2 12 12 13 3 3 3 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 2 3 8 3 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 98.7356 98.7963 98.7276 110.0895 110.1019 108.866 110.0116 108.8961 108.8418 106.3356 110.6548 109.1714 109.8871 109.8318 110.8556 110.6551 109.1949 106.3171 110.8443 109.872 109.8532 106.3423 110.6585 109.1939 109.8721 109.8117 110.8578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 4 4 4 6 6 6 4 4 4 7 7 7 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 7 7 2 3 8 9 10 11 1 3 8 12 13 14 1 2 8 15 16 -162.8477 75.6943 -43.5473 -172.4879 68.2165 -54.0509 75.4781 -163.0101 -43.804 67.6881 -54.5811 -173.0454 -162.857 75.6387 -43.6006 -172.3598 68.3566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.001180 0.000000 3.001103 3.000875 0.000000 1.833564 1.833670 1.833614 0.000000 1.810723 4.461993 3.259677 2.780755 0.000000 3.259835 1.810622 4.461812 2.780876 4.810119 0.000000 4.461793 3.258908 1.810812 2.780602 4.809890 4.809123 0.000000 2.423207 2.423287 2.423290 1.094100 2.934161 2.934313 2.933978 0.000000 2.394969 5.303808 4.321024 3.746927 1.093709 5.405169 5.901743 3.877667 0.000000 2.425954 4.602452 3.401449 2.841971 1.093282 4.856361 4.647574 2.578544 1.770081 0.000000 2.432052 4.813260 2.944188 3.113517 1.092463 5.496755 4.607008 3.428421 1.764606 1.792332 0.000000 3.401650 2.425761 4.602323 2.842073 4.647934 1.093234 4.855333 2.578699 5.231308 4.462934 5.438738 0.000000 2.944253 2.431950 4.813096 3.113513 4.607038 1.092459 5.495887 3.428417 5.018904 4.833826 5.349593 1.792314 0.000000 4.321187 2.394886 5.303555 3.747087 5.901996 1.093739 5.404025 3.877906 6.488422 5.933105 6.566720 1.770097 1.764644 0.000000 5.303564 4.320381 2.394933 3.746725 5.404742 5.901043 1.093760 3.877330 6.487981 5.230645 5.018674 5.932022 6.565939 6.487315 0.000000 4.601970 3.400327 2.425948 2.841516 4.855965 4.646437 1.093195 2.578085 5.932644 4.462451 4.833705 4.461390 5.437367 5.229686 1.770083 0.000000 4.813228 2.943586 2.432146 3.113626 5.496689 4.606264 1.092509 3.428583 6.566640 5.438615 5.349628 4.833091 5.348902 5.017923 1.764732 1.792382 0.000000 1.4256583 1.4252207 0.7693628 -9.91227 -9.91227 -7.68534 -7.68534 -7.68532 -5.70906 -5.70905 -5.70905 -5.70359 -5.70358 -5.70358 -5.69341 -5.69341 -5.69340 -0.79055 -0.71976 -0.71973 -0.64748 -0.57991 -0.57989 -0.50977 -0.42073 -0.40929 -0.40929 -0.38564 -0.38564 -0.37778 -0.37045 -0.35295 -0.35294 -0.28663 -0.28264 -0.28263 -0.19445 -0.19392 -0.19391 0.00038 0.00647 0.00648 0.03916 0.05195 0.05196 0.10111 0.13650 0.13650 0.14900 0.16644 0.16646 0.17279 0.17279 0.17443 0.18949 0.24947 0.24948 0.25507 0.26254 0.26254 0.27616 0.28133 0.28138 0.29629 0.36634 0.41055 0.41059 0.50175 0.52876 0.54287 0.54289 0.59935 0.59941 0.61399 0.64395 0.64398 0.77040 0.82729 0.82731 0.83564 0.87710 0.87714 0.99422 1.06007 1.07139 1.07141 1.07986 1.07987 1.08402 1.10574 1.12240 1.12242 1.17482 5.12222 5.13318 5.13321 5.16111 5.16112 5.17625 5.21333 5.21339 5.28784 7.31507 7.41511 7.41514 22.49631 22.55158 22.55161 22.58330 191.54304 191.66486 191.66489 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 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10PZ 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 16 H 1S 2S 17 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|16 H 1S|2S|17 H 1S|2S 0.74104 1.22736 0.97745 1.00868 1.07593 0.83412 1.78799 1.80073 1.80761 0.21251 0.21090 0.20972 0.56726 0.72491 0.81544 0.24181 0.65904 0.80227 0.74104 1.22736 0.97745 1.00868 1.07592 0.83410 1.79580 1.79291 1.80761 0.21184 0.21158 0.20972 0.65992 0.63222 0.81544 0.50909 0.39182 0.80232 0.74104 1.22736 0.97745 1.00868 1.07595 0.83412 1.79928 1.78944 1.80761 0.21078 0.21264 0.20972 0.71098 0.58117 0.81538 0.60033 0.30057 0.80224 1.17436 0.81407 0.69229 0.98198 0.83831 0.83833 0.94306 0.18994 0.18994 0.34469 1.17418 0.81438 0.72304 0.81494 0.87309 0.93483 0.93431 0.16628 0.21507 0.22622 1.17418 0.81438 0.72304 0.81491 0.96134 0.84661 0.93434 0.23527 0.14605 0.22621 1.17418 0.81438 0.72304 0.81493 0.87739 0.93047 0.93431 0.17046 0.21088 0.22623 0.50958 0.14791 0.50850 0.23196 0.51012 0.23133 0.50952 0.20597 0.51014 0.23131 0.50952 0.20598 0.50849 0.23198 0.50849 0.23202 0.51015 0.23127 0.50950 0.20600 0.0001 0.0004 -2.9003 2.9003 -61.7724 -61.7792 -68.6960 -0.0014 0.0000 0.0003 2.3101 2.3033 -4.6134 -0.0014 0.0000 0.0003 18.4229 -6.2048 -24.9886 -18.4218 6.2180 -6.8584 -0.0008 0.0006 -6.8566 -0.0014 -899.7267 -899.5281 -164.0463 -0.0188 -4.4244 -0.0149 4.7608 -0.0030 -0.0012 -299.8743 -194.3761 -194.3282 -4.7511 4.4119 -0.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.088135 0.000000 3.088805 3.086943 0.000000 1.884027 1.883830 1.884364 0.000000 1.888954 4.568322 3.595653 2.863338 0.000000 3.593163 1.889046 4.569565 2.864560 4.857991 0.000000 4.568797 3.592752 1.889013 2.863466 4.858588 4.859943 0.000000 2.472740 2.472979 2.472709 1.104271 2.853128 2.857254 2.853271 0.000000 2.439445 5.419748 4.493380 3.828915 1.101196 5.643068 5.891217 3.918105 0.000000 2.500019 4.736275 4.109883 3.110986 1.101721 4.660876 5.014079 2.709941 1.803278 0.000000 2.479214 4.803279 3.073875 2.951289 1.101059 5.402738 4.308871 2.964861 1.802125 1.813795 0.000000 4.099911 2.500126 4.735398 3.107165 5.004288 1.101748 4.662475 2.707332 5.882235 4.603160 5.479255 0.000000 3.074785 2.479585 4.809300 2.958105 4.315344 1.101005 5.409963 2.978149 4.953695 4.111568 5.042109 1.813650 0.000000 4.495827 2.439273 5.419363 3.830353 5.893933 1.101210 5.640641 3.920599 6.623519 5.726654 6.456511 1.803145 1.802330 0.000000 5.420512 4.489297 2.439592 3.828998 5.645724 5.891469 1.101193 3.918461 6.621600 5.894434 4.950980 5.725541 6.460526 6.614771 0.000000 4.737778 4.109239 2.500144 3.112503 4.661101 5.018871 1.101748 2.711697 5.724157 4.614099 4.101871 4.617388 5.499488 5.892550 1.803132 0.000000 4.802948 3.070258 2.479572 2.950557 5.401355 4.308462 1.101049 2.963857 6.453342 5.485268 5.033860 4.103867 5.039191 4.942850 1.801893 1.813834 0.000000 1.2910365 1.2901103 0.7439117 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 12420 LenC2= 2593 LenP2D= 7958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.04D-02 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1351.94306177638 -1351.98743908976 -0.044377313382 -1352.10421937198 -0.116780282211 -1352.11026923945 -0.006049867478 -1352.11231445439 -0.002045214941 -1352.11243911567 -0.000124661273 -1352.11244899210 -0.000009876430 -1352.11264713846 -0.000198146366 -1352.11264728065 -0.000000142181 -1352.11264728051 0.000000000133 -1352.11264728411 -0.000000003598 -1352.11264728429 -0.000000000175 -1352.11264728429 -0.000000000008 -1352.11264728429 0.000000000003 -1352.11264728 14 1.348695031757e+03 -4.314932438907e+03 1.059260628966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22484108. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87508971e-05 1.49474915e-04 -1.14108268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002416388 0.023012555 0.017689046 -0.018634814 -0.013659604 0.017744743 0.021063557 -0.009409705 0.017593791 -0.000008664 0.000009335 -0.006530735 0.019707502 -0.009002843 -0.008065794 -0.002118731 0.021585017 -0.008072500 -0.017585482 -0.012614054 -0.007974747 -0.000020586 0.000034307 -0.007755325 0.003154277 0.005760720 0.000457646 -0.000425191 -0.002707328 -0.005973508 -0.000350370 -0.005626369 0.000672328 0.002619171 0.000972588 -0.005982873 0.004990113 0.002566154 0.000635157 -0.006544531 -0.000158166 0.000463150 0.003410524 -0.005575993 0.000436306 -0.002150694 0.001750032 -0.005963323 -0.004689693 0.003063353 0.000626637 0.023012555 0.009496000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1352.12725690225 -1352.12726815381 -0.000011251558 -1352.12726815656 -0.000000002750 -1352.12726830894 -0.000000152384 -1352.12726832974 -0.000000020805 -1352.12726833221 -0.000000002469 -1352.12726833223 -0.000000000019 -1352.12726833224 -0.000000000002 -1352.12726833 8 1.348048577393e+03 -4.277177215908e+03 1.040805942843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22483025. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -88.086551 -88.086550 -88.086522 -9.979561 -9.919570 -9.919554 -9.919530 -7.687005 -7.686992 -7.686957 -5.710757 -5.710751 -5.710720 -5.705741 -5.705738 -5.705710 -5.695512 -5.695510 -5.695476 -0.766737 -0.702553 -0.702496 -0.639643 -0.578031 -0.577983 -0.510953 -0.410111 -0.400282 -0.400219 -0.382515 -0.382481 -0.377115 -0.374039 -0.343975 -0.343922 -0.285867 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104 105 106 107 108 109 110 111 112 113 114 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|16 H 1S|2S|17 H 1S|2S 0.74109 1.22729 0.97842 1.00825 1.08005 0.85520 1.78819 1.80353 1.80227 0.21282 0.21076 0.21080 0.56428 0.75645 0.74288 0.29543 0.75942 0.71089 0.74109 1.22729 0.97842 1.00824 1.08007 0.85508 1.79639 1.79529 1.80230 0.21192 0.21166 0.21079 0.66422 0.65606 0.74334 0.55664 0.49732 0.71185 0.74109 1.22729 0.97842 1.00824 1.08007 0.85534 1.80301 1.78873 1.80225 0.21063 0.21295 0.21080 0.75270 0.56820 0.74263 0.73022 0.32500 0.71050 1.17452 0.81408 0.69402 0.97732 0.80688 0.80675 0.92941 0.20888 0.20871 0.29174 1.17428 0.81439 0.72209 0.81851 0.86873 0.93697 0.88574 0.19216 0.22799 0.19898 1.17428 0.81439 0.72210 0.81841 0.95724 0.84809 0.88603 0.23230 0.18769 0.19900 1.17428 0.81439 0.72208 0.81854 0.88252 0.92317 0.88574 0.20596 0.21429 0.19900 0.50494 0.17997 0.50541 0.23688 0.50797 0.23969 0.50415 0.21896 0.50795 0.23993 0.50419 0.21880 0.50540 0.23704 0.50542 0.23683 0.50797 0.23972 0.50414 0.21894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S C C C C H H H H H H H H H H 0.251992 0.252018 0.251929 -0.912319 -0.839841 -0.839529 -0.839957 0.315093 0.257707 0.252334 0.276891 0.252122 0.277013 0.257559 0.257753 0.252315 0.276920 0.00000 2.20166868e-04 6.84038665e-04 -1.50224773e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 0.0017 -3.8183 3.8183 -62.4626 -62.4600 -69.9111 -0.0008 -0.0072 0.0064 2.4820 2.4846 -4.9666 -0.0008 -0.0072 0.0064 17.6372 -6.8755 -64.2848 -17.6619 6.9402 -23.1242 0.0270 0.0118 -23.1057 0.0135 -930.5722 -931.3482 -266.8127 -0.2345 1.3906 0.0101 0.6373 0.2274 0.1927 -310.2686 -218.8599 -218.8453 -0.3995 -1.1678 -0.0385 0 -1352.1272683 6.239E-9 1.674E-5 1.8452916,1.8472176,-3.6925092,-0.0005912,-0.0053618,0.0047394 C01 [X(C4H10S3)] 0.0002202 0.000684 -1.5022477 @ 0.000001916 -0.000014615 -0.000045304 -0.000011886 0.000033313 -0.000017333 -0.000001849 -0.000010640 0.000002054 -0.000003776 0.000028264 0.000006816 -0.000020280 -0.000003745 0.000034627 -0.000005981 -0.000016745 0.000045365 0.000035684 -0.000018696 -0.000008462 0.000008168 0.000012090 0.000012622 -0.000014100 -0.000017600 -0.000018371 0.000004590 0.000001007 0.000000503 0.000015577 0.000019658 -0.000008505 -0.000008704 0.000004156 -0.000000266 -0.000013024 -0.000007640 -0.000004411 0.000016692 -0.000011848 -0.000013348 -0.000005232 0.000019089 -0.000005148 -0.000007977 -0.000005507 0.000009911 0.000010182 -0.000010543 0.000009249 144.2378 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138491 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H10S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.2378 0 1 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6518.inp" -scrdir="/scratch/" chk=000138491-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 000138491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 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 (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| 0.000105 0.000033 0.024676 0.008858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.1954202499 114 244 114 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.088135 0.000000 3.088805 3.086944 0.000000 1.884027 1.883830 1.884364 0.000000 1.888954 4.568322 3.595653 2.863339 0.000000 3.593163 1.889046 4.569565 2.864559 4.857991 0.000000 4.568796 3.592752 1.889013 2.863466 4.858587 4.859943 0.000000 2.472739 2.472979 2.472708 1.104270 2.853127 2.857253 2.853271 0.000000 2.439446 5.419749 4.493380 3.828916 1.101196 5.643067 5.891217 3.918105 0.000000 2.500019 4.736276 4.109883 3.110987 1.101721 4.660876 5.014080 2.709942 1.803277 0.000000 2.479214 4.803279 3.073875 2.951290 1.101058 5.402737 4.308871 2.964861 1.802125 1.813795 0.000000 4.099910 2.500126 4.735398 3.107164 5.004287 1.101748 4.662475 2.707331 5.882235 4.603160 5.479254 0.000000 3.074785 2.479586 4.809300 2.958104 4.315344 1.101005 5.409963 2.978149 4.953694 4.111568 5.042109 1.813650 0.000000 4.495826 2.439273 5.419363 3.830352 5.893933 1.101210 5.640641 3.920599 6.623519 5.726654 6.456511 1.803145 1.802330 0.000000 5.420512 4.489297 2.439592 3.828998 5.645723 5.891468 1.101192 3.918460 6.621600 5.894434 4.950979 5.725541 6.460526 6.614770 0.000000 4.737777 4.109239 2.500143 3.112503 4.661100 5.018871 1.101748 2.711697 5.724157 4.614099 4.101871 4.617387 5.499488 5.892549 1.803132 0.000000 4.802948 3.070258 2.479572 2.950557 5.401355 4.308462 1.101049 2.963857 6.453342 5.485268 5.033859 4.103867 5.039192 4.942851 1.801892 1.813833 0.000000 C4H10S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6,7)/rA:17SSSCCCCHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.2910364 1.2901104 0.7439117 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= 2775 NPrTT= 12420 LenC2= 2593 LenP2D= 7958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.04D-02 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1351.96103868820 -1351.99259946397 -0.031560775765 -1352.11501654971 -0.122417085746 -1352.12407633922 -0.009059789507 -1352.12690722296 -0.002830883741 -1352.12720432713 -0.000297104172 -1352.12722451612 -0.000020188983 -1352.12726104614 -0.000036530023 -1352.12726114257 -0.000000096426 -1352.12726113778 0.000000004786 -1352.12726114634 -0.000000008558 -1352.12726114662 -0.000000000281 -1352.12726114669 -0.000000000070 -1352.12726114671 -0.000000000024 -1352.12726115 14 1.348048593746e+03 -4.277177220025e+03 1.040805944882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22483213. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22468570. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.54D-15 1.85D-09 XBig12= 1.44D+02 3.64D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.54D-15 1.85D-09 XBig12= 1.89D+01 7.45D-01. 51 vectors produced by pass 2 Test12= 5.54D-15 1.85D-09 XBig12= 3.02D-01 7.54D-02. 51 vectors produced by pass 3 Test12= 5.54D-15 1.85D-09 XBig12= 6.12D-05 1.10D-03. 27 vectors produced by pass 4 Test12= 5.54D-15 1.85D-09 XBig12= 5.99D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 5.54D-15 1.85D-09 XBig12= 2.75D-13 9.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.086 -0.004 110.009 -0.004 -0.008 70.665 183.813 -0.005 183.619 -0.018 -0.003 126.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308.100S 2017-07-12T14:33:11.000+02:00 -88.08655 -88.08654 -88.08653 -9.97956 -9.91957 -9.91955 -9.91953 -7.68700 -7.68699 -7.68696 -5.71075 -5.71075 -5.71073 -5.70574 -5.70573 -5.70572 -5.69551 -5.69550 -5.69549 -0.76674 -0.70255 -0.70249 -0.63964 -0.57803 -0.57798 -0.51095 -0.41011 -0.40028 -0.40022 -0.38252 -0.38248 -0.37711 -0.37404 -0.34397 -0.34392 -0.28587 -0.28582 -0.27907 -0.20044 -0.20039 -0.19134 -0.01733 -0.00426 -0.00419 0.00581 0.03331 0.03340 0.09414 0.12833 0.12843 0.14356 0.15827 0.15849 0.16472 0.16490 0.16501 0.17448 0.24492 0.24500 0.25750 0.26133 0.26137 0.26452 0.27349 0.27357 0.28306 0.38910 0.42209 0.42260 0.48389 0.52197 0.53642 0.53646 0.57043 0.57056 0.60926 0.64848 0.64867 0.73463 0.80474 0.80491 0.82480 0.91450 0.91515 0.95720 1.02244 1.03247 1.03261 1.07318 1.07324 1.07539 1.08835 1.08873 1.09427 1.17731 5.12080 5.12619 5.12626 5.14867 5.14879 5.16645 5.19287 5.19304 5.23142 7.28257 7.40922 7.40939 22.48033 22.54082 22.54105 22.56733 191.49983 191.65064 191.65086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S C C C C H H H H H H H H H H 0.252000 0.252036 0.251946 -0.912385 -0.839856 -0.839485 -0.839930 0.315104 0.257713 0.252332 0.276894 0.252100 0.276992 0.257543 0.257751 0.252328 0.276918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S S C C C C 0.252000 0.252036 0.251946 -0.597281 -0.052917 -0.052850 -0.052934 0.00000 -1.54195521e-03 -5.22442208e-04 1.50224354e+00 1.10085963e+02 -3.79213648e-03 1.10008644e+02 -3.50992565e-03 -7.95948316e-03 7.06647669e+01 -7.9850 -0.0010 0.0014 0.0034 2.2251 5.6962 63.4108 66.3818 87.1060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.4078 66.3462 87.0999 117.9662 122.3220 128.8475 155.5807 157.9528 164.5690 275.8626 276.3367 304.9042 631.5696 647.2986 647.7599 648.0955 691.7824 692.2947 965.4378 967.0735 967.7137 978.4263 978.5657 979.3290 1159.6924 1162.0445 1332.8550 1336.5974 1336.8325 1443.8085 1443.9882 1444.4818 1459.7069 1461.1604 1461.8148 3002.9587 3003.1053 3003.6339 3026.2688 3121.9287 3122.2472 3122.6265 3133.3074 3133.4653 3133.6870 3.3707 3.3795 3.4132 1.0665 1.0827 1.1055 3.8862 3.1960 3.5151 5.9236 5.9127 13.2993 5.5687 7.0667 7.0226 7.2326 8.0644 8.0019 1.1940 1.1849 1.1872 1.2445 1.2468 1.2685 1.0931 1.0920 1.1295 1.1305 1.1302 1.0524 1.0523 1.0524 1.0549 1.0542 1.0540 1.0285 1.0284 1.0288 1.0862 1.1058 1.1057 1.1057 1.1029 1.1030 1.1030 0.0080 0.0088 0.0153 0.0087 0.0095 0.0108 0.0554 0.0470 0.0561 0.2656 0.2660 0.7285 1.3087 1.7445 1.7361 1.7899 2.2738 2.2596 0.6557 0.6529 0.6550 0.7019 0.7034 0.7168 0.8662 0.8688 1.1822 1.1899 1.1900 1.2926 1.2928 1.2938 1.3243 1.3261 1.3271 5.4644 5.4647 5.4687 5.8611 6.3498 6.3510 6.3525 6.3798 6.3807 6.3819 1.8742 1.9414 2.2748 0.6095 0.6017 0.4253 0.9841 0.8500 0.6114 0.1880 0.1950 0.2298 0.2253 1.2993 1.2824 1.3708 41.5561 41.2968 1.7904 0.9998 0.6419 17.6314 17.2079 20.2128 24.9944 24.7825 0.3374 2.4984 2.5857 15.4452 15.5400 15.7258 2.4258 21.1924 20.5144 27.4605 27.0147 40.1914 11.1879 11.5753 12.8561 26.8946 6.6310 6.4713 5.2992 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.07 -0.01 -0.04 -0.02 0.00 -0.05 0.10 -0.03 -0.03 0.00 -0.12 -0.02 -0.04 0.17 0.02 0.15 0.00 0.27 -0.12 -0.09 0.00 0.00 -0.15 0.02 -0.07 -0.15 0.01 -0.06 -0.15 -0.08 0.01 0.31 0.00 0.10 0.14 0.06 0.26 0.17 0.03 0.18 0.01 0.28 -0.12 0.09 0.45 -0.04 -0.09 0.25 -0.32 0.04 0.00 -0.06 0.05 0.01 0.11 0.03 -0.01 -0.02 0.03 -0.03 0.01 -0.19 0.14 0.13 -0.17 -0.14 -0.06 0.09 0.05 -0.13 0.00 -0.09 0.01 -0.23 0.17 0.17 -0.24 0.30 0.07 -0.23 0.04 0.28 -0.33 -0.15 0.00 -0.11 -0.21 -0.22 -0.20 -0.14 -0.06 0.07 0.02 -0.17 0.15 0.10 -0.10 0.10 0.04 -0.17 -0.03 0.06 0.08 0.06 -0.01 0.06 -0.04 -0.04 0.07 0.00 0.00 0.11 0.04 -0.15 -0.18 -0.11 0.07 -0.17 0.10 0.06 -0.15 0.00 0.01 0.11 0.03 -0.09 -0.29 0.07 -0.34 -0.11 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