Gaussian 09 GINC-KIMIK2121 CBGUSER 000123149 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.1621 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20510.inp" -scrdir="/scratch/" chk=000123149.chk nprocshared=8 mem=21GB #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 000123149 1 2 3 4 5 6 7 8 9 10 11 32 32 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 3 5 5 5 4 5 4 4 6 7 8 9 10 11 1.7596 1.8071 1.6748 1.5067 1.0942 1.0946 1.0949 1.0931 1.0932 1.0931 estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 7 1 1 2 1 1 1 9 9 10 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 6 7 8 7 8 8 2 3 3 9 10 11 10 11 11 99.9485 112.2262 109.8755 109.4594 108.2239 108.3755 108.5985 122.3311 116.353 121.3108 109.3061 110.4698 110.6017 108.5972 108.5622 109.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 6 6 7 7 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 4 4 4 4 4 4 2 3 9 10 11 1 2 1 2 1 2 90.8174 -89.9963 178.724 59.2875 -61.8016 177.0927 -3.7121 56.6314 -124.1733 -62.5392 116.6561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 100 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 11 11 11 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= 1275 NPrTT= 5792 LenC2= 1230 LenP2D= 4172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 6.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00677 0.01613 0.03426 0.06812 0.07282 0.10169 0.10275 0.10740 0.14527 0.15789 0.16033 0.16086 0.16284 0.18350 0.23728 0.25573 0.25831 0.31925 0.33127 0.34263 0.34319 0.34372 0.34832 0.34984 0.35137 0.41330 RFO step: Lambda=-5.98162851D-07. 1 2 3 0.00284191 0.00000701 0.00000000 0.00000639 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3.43353 3.54036 3.18489 2.86736 2.07850 2.09199 2.09157 2.08022 2.07871 2.07897 1.78332 1.91862 1.93222 1.93571 1.90151 1.90370 1.87108 2.17918 1.93875 2.16524 1.84725 1.91171 1.91090 1.94132 1.94179 1.90979 0.00334 -3.13402 -3.13075 1.05800 -1.03619 -3.11945 0.02633 1.06203 -2.07537 -1.01275 2.13303 0.00010 0.00018 -0.00005 -0.00008 0.00009 -0.00009 -0.00005 0.00002 0.00000 -0.00008 0.00007 0.00008 -0.00008 -0.00006 0.00000 -0.00003 0.00009 -0.00001 0.00000 0.00001 0.00011 -0.00023 -0.00010 0.00009 0.00002 0.00010 0.00003 -0.00004 -0.00001 -0.00005 0.00003 0.00005 -0.00002 0.00006 -0.00002 0.00003 -0.00004 -0.00010 0.00019 0.00014 0.00003 -0.00007 0.00000 0.00000 -0.00005 -0.00002 -0.00005 0.00010 -0.00006 0.00007 0.00008 -0.00002 -0.00001 -0.00005 0.00003 0.00009 -0.00012 -0.00006 -0.00022 0.00017 0.00006 0.00000 0.00004 0.00030 0.00065 -0.00238 -0.00230 -0.00233 -0.00014 0.00021 -0.00012 0.00023 -0.00015 0.00020 0.00134 0.00165 -0.00016 -0.00034 0.00024 -0.00019 -0.00006 0.00004 -0.00002 -0.00027 -0.00014 0.00042 -0.00033 -0.00045 0.00012 -0.00013 0.00037 -0.00026 -0.00003 0.00031 0.00050 -0.00182 -0.00084 0.00088 0.00039 0.00078 0.00303 -0.00017 -0.00464 -0.00501 -0.00434 0.00293 -0.00024 0.00272 -0.00045 0.00276 -0.00041 0.00124 0.00184 -0.00002 -0.00031 0.00017 -0.00019 -0.00006 -0.00001 -0.00004 -0.00033 -0.00004 0.00036 -0.00026 -0.00037 0.00010 -0.00014 0.00032 -0.00024 0.00005 0.00019 0.00044 -0.00203 -0.00067 0.00094 0.00038 0.00083 0.00333 0.00049 -0.00702 -0.00731 -0.00667 0.00279 -0.00003 0.00260 -0.00022 0.00261 -0.00021 3.43477 3.54219 3.18487 2.86705 2.07867 2.09180 2.09151 2.08020 2.07867 2.07864 1.78328 1.91899 1.93196 1.93534 1.90160 1.90356 1.87139 2.17894 1.93880 2.16544 1.84770 1.90968 1.91023 1.94226 1.94217 1.91062 0.00668 -3.13354 -3.13777 1.05069 -1.04286 -3.11666 0.02630 1.06464 -2.07559 -1.01014 2.13282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000076 0.009113 0.002842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079473e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 3 5 5 5 4 5 4 4 6 7 8 9 10 11 1.8169 1.8735 1.6854 1.5173 1.0999 1.107 1.1068 1.1008 1.1 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 4 4 6 6 7 1 1 2 1 1 1 9 9 10 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 6 7 8 7 8 8 2 3 3 9 10 11 10 11 11 102.1767 109.929 110.708 110.9082 108.9483 109.074 107.2047 124.8579 111.0823 124.0594 105.8397 109.5331 109.4863 111.2295 111.2564 109.423 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 5 5 4 4 4 6 6 7 7 8 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 4 4 4 4 4 2 3 9 10 11 1 2 1 2 1 0.1914 -179.5663 -179.3785 60.6191 -59.3691 -178.7313 1.5087 60.85 -118.9099 -58.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 100.1621 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.008881 0.000000 2.778481 2.774554 0.000000 1.759564 1.674849 1.506714 0.000000 1.807057 3.748149 3.535725 2.731331 0.000000 3.741837 2.823216 1.094248 2.171375 4.390968 0.000000 2.972447 3.510032 1.094609 2.142377 3.216006 1.773334 0.000000 3.014392 3.457843 1.094929 2.137345 4.118682 1.775289 1.778071 0.000000 2.401373 4.727430 4.491962 3.708927 1.093144 5.412357 4.116863 4.936603 0.000000 2.417056 4.092779 3.243293 2.907963 1.093176 4.050743 2.614394 3.889276 1.775444 0.000000 2.418776 3.453122 3.940957 2.933112 1.093119 4.607428 3.729941 4.693411 1.775007 1.782719 0.000000 4.5538688 2.1345650 1.7782056 -7.69369 -7.67440 -5.71722 -5.71198 -5.70133 -5.69586 -5.69543 -5.68292 -0.79113 -0.71277 -0.65311 -0.60846 -0.47569 -0.41534 -0.40862 -0.40050 -0.38176 -0.37215 -0.34000 -0.30472 -0.26382 -0.20953 -0.18470 -0.12347 0.02545 0.03390 0.08685 0.09395 0.11252 0.15065 0.15649 0.16150 0.17105 0.19317 0.22744 0.23841 0.25052 0.26781 0.30228 0.34744 0.35535 0.37222 0.43589 0.52175 0.53265 0.55744 0.56321 0.59253 0.62364 0.63385 0.72452 0.83356 0.89356 0.89948 1.02809 1.05792 1.07024 1.07963 1.11575 1.18202 5.09679 5.11691 5.12807 5.14046 5.17201 5.19377 7.28402 7.45290 22.40830 22.54058 22.61275 191.50444 191.70809 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 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 -88.08895 -88.07227 -9.98783 -9.92779 -9.91072 -7.69369 -7.67440 -5.71722 -5.71198 -5.70133 -5.69586 -5.69543 -5.68292 -0.79113 -0.71277 -0.65311 -0.60846 -0.47569 -0.41534 -0.40862 -0.40050 -0.38176 -0.37215 -0.34000 -0.30472 -0.26382 -0.20953 -0.18470 -0.12347 0.02545 0.03390 0.08685 0.09395 0.11252 0.15065 0.15649 0.16150 0.17105 0.19317 0.22744 0.23841 0.25052 0.26781 0.30228 0.34744 0.35535 0.37222 0.43589 0.52175 0.53265 0.55744 0.56321 0.59253 0.62364 0.63385 0.72452 0.83356 0.89356 0.89948 1.02809 1.05792 1.07024 1.07963 1.11575 1.18202 5.09679 5.11691 5.12807 5.14046 5.17201 5.19377 7.28402 7.45290 22.40830 22.54058 22.61275 191.50444 191.70809 0.39616 0.00002 0.00000 0.00000 0.00000 -0.11460 -0.00010 -0.00007 0.00191 -0.00010 0.00000 0.00000 0.00000 0.01793 0.01526 0.00025 0.01709 -0.01314 -0.00381 0.00012 -0.00054 -0.00155 0.00079 0.00690 -0.00902 0.00607 -0.00012 -0.00153 0.00359 0.00066 -0.01341 0.00491 -0.00804 -0.00258 0.00003 0.00069 0.00042 0.00005 -0.00115 0.00034 0.00076 -0.00081 0.00583 -0.00439 -0.00469 0.00017 -0.00071 -0.00857 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0.00053 0.00005 -0.00001 -0.00002 -0.11896 -0.10246 -0.00159 -0.11581 0.09064 0.02603 -0.00084 0.00396 0.01082 -0.00530 -0.04852 0.06404 -0.04345 0.00103 0.01055 -0.02673 -0.00499 0.10080 -0.02987 0.06169 0.01713 0.00441 -0.00444 -0.00099 0.00141 0.00359 -0.00121 -0.00670 0.00595 -0.03732 0.02817 0.02396 -0.00219 0.00873 0.05187 0.05846 0.04612 -0.03119 -0.01974 0.02289 -0.00686 0.03216 -0.03300 -0.09186 -0.01691 0.00314 0.02428 -0.02340 0.00424 0.02440 0.01105 -0.06372 0.00335 -0.04590 0.03997 0.02896 0.02173 -0.02756 -1.42630 -2.09887 0.02066 0.00491 0.01344 -0.71486 -1.10958 -0.00471 0.00005 0.00024 0.00030 0.00045 0.57052 0.00104 0.00051 -0.00953 0.00052 -0.00016 0.00003 0.00005 -0.19091 -0.16141 -0.00302 -0.18175 0.13872 0.04145 -0.00136 0.00509 0.01639 -0.00912 -0.07190 0.09248 -0.06202 0.00109 0.01734 -0.03489 -0.00663 0.13335 -0.07247 0.07712 0.03379 -0.01566 -0.00940 -0.01118 -0.00637 0.02864 -0.00762 -0.00452 0.00944 -0.08382 0.06327 0.08770 0.00153 -0.00522 0.13485 0.17492 0.16622 -0.12770 -0.07991 0.09828 -0.03562 0.14145 -0.14203 -0.37394 -0.07659 -0.00685 0.10549 -0.11348 0.02001 0.07488 0.05835 -0.22417 -0.00214 0.02618 -0.02317 -0.01574 -0.01491 0.02158 1.68962 2.53260 -0.03305 -0.00640 -0.02568 0.47680 0.75448 0.00207 -0.00015 -0.00034 -0.00073 -0.00155 0.05470 -0.00188 -0.00062 0.00216 -0.00013 0.00066 -0.00013 -0.00024 0.34359 0.29093 0.00674 0.33485 -0.25131 -0.07523 -0.00075 -0.00622 -0.02778 0.02282 0.12145 -0.15002 0.09945 0.00381 -0.03020 0.04546 0.00918 -0.13781 0.22747 -0.07102 -0.10051 0.13302 0.03425 0.04927 0.05328 -0.15374 0.02237 -0.01899 -0.02976 0.29893 -0.22493 -0.37669 -0.01681 0.16676 -0.44821 -0.67755 -0.77434 0.62979 0.38638 -0.42891 0.17417 -0.68054 0.90941 1.98071 0.41317 0.14665 -0.59976 0.65898 -0.16627 -0.40687 -0.32985 1.31848 -0.00539 0.10684 -0.08144 -0.05338 -0.04226 0.03520 -1.06297 -1.81402 0.05296 0.00827 0.06821 -0.21313 -0.38555 -0.00191 0.00040 0.00195 0.00297 0.00346 -0.03075 0.00561 0.00153 -0.00328 -0.00024 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0.00546 0.01987 0.02229 0.00081 0.00314 0.00143 -0.00005 0.00007 0.00167 0.00384 0.00040 -0.00066 0.00113 -0.00018 0.00048 -0.00005 -0.00060 0.00026 0.00037 -0.01369 -0.00043 -0.00456 -0.02699 0.01600 -0.05925 -0.03078 -0.03617 0.12260 0.08250 0.02025 0.08193 0.02775 -0.01921 -0.02776 0.08136 -0.03656 -0.05197 -0.80194 -0.38370 0.64769 0.94366 1.60394 -0.01631 -0.63214 0.58614 0.18092 0.03280 -0.48823 -0.24068 -0.56013 0.25459 -0.06950 0.40197 -1.17419 -0.01673 -0.07408 0.04764 -0.02374 -0.48828 0.12964 0.25410 -1.06888 0.08416 0.18766 -1.20116 0.11555 0.18062 2.12199 1.48147 -0.54260 -0.19392 -0.02244 -0.01707 -0.01400 -0.05762 0.05296 0.00781 -0.03596 0.09249 -0.11484 -0.14311 -0.01797 -0.00662 0.01824 -0.00003 -0.00001 -0.00013 -0.00057 0.00010 -0.00043 -0.00009 -0.00014 0.00000 -0.00019 0.00000 0.00005 0.00000 0.03085 0.07211 -0.00370 -0.10758 0.08037 0.10543 0.01786 -0.15771 -0.15492 0.06520 0.02352 -0.06205 0.02590 0.08424 -0.04299 -0.00010 0.03331 0.00440 -0.04027 0.04854 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0.00116 -0.01862 -0.19117 -0.04532 -0.01886 0.00052 -0.00003 0.00000 -0.00014 -0.00055 -0.00005 -0.00043 0.00002 -0.00013 0.00001 0.00019 0.00003 -0.00013 -0.00006 0.03039 0.07016 0.00102 -0.10526 0.06860 0.07087 -0.07978 0.19891 0.01853 -0.09825 0.07313 -0.07445 0.01795 -0.07128 0.05740 0.00580 0.03995 0.01344 0.00565 0.02160 0.07286 -0.09095 -0.01414 -0.09822 0.01667 -0.05251 -0.00105 -0.07734 0.00181 0.06633 -0.02246 -0.02617 -0.06171 0.01642 -0.12621 -0.02711 -0.05884 -0.00821 0.06023 0.00262 0.11471 -0.12303 -0.06262 0.22434 0.13869 0.11419 -0.02455 -1.30380 -0.07208 0.58299 -0.21497 -0.11090 0.01599 0.00637 -0.01563 0.01934 0.00418 0.01012 0.01904 0.03350 0.01410 0.02515 0.00529 0.00328 0.00662 0.00005 -0.00003 -0.00071 0.00450 0.00051 0.00083 -0.00036 0.00169 0.00046 -0.00124 -0.00004 0.00043 0.00033 -0.00775 -0.01808 0.00326 -0.01232 0.03691 0.04383 -0.05758 0.09957 0.02084 -0.04068 0.07416 -0.07695 0.05468 -0.09443 0.12404 0.00663 0.35893 -0.08987 -0.44728 0.18594 1.17381 -1.35825 0.10564 -1.22427 -0.22780 -0.60009 -0.03005 -0.27868 0.08492 0.35130 -0.24048 -0.28362 -0.43232 0.00128 -0.31915 -0.08263 -0.04943 -0.24903 -0.16345 0.09917 0.30061 -0.04800 -0.53925 0.02997 -0.02320 -1.34853 0.54880 2.06370 -0.33767 -0.97729 0.61050 -0.42608 -0.04451 -0.01382 0.03275 -0.13499 -0.05324 -0.16593 -0.00790 -0.06397 -0.03404 -0.17778 -0.07903 -0.00043 -0.01275 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 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74100 1.22742 0.97663 1.00893 1.07505 0.82201 1.78926 1.81381 1.79516 0.21205 0.20811 0.21153 0.58745 0.90301 0.65852 0.24109 0.91812 0.50583 0.74107 1.22732 0.97782 1.00927 1.07598 0.89672 1.80243 1.79982 1.79318 0.21093 0.21111 0.21302 0.74270 0.71247 0.61199 0.66926 0.52280 0.62998 1.17423 0.81428 0.73312 0.64432 0.93650 0.86464 0.92976 0.20325 0.09117 0.19812 1.17466 0.81390 0.77659 0.68705 0.87156 0.93957 0.69180 0.15062 0.18256 0.26771 1.17419 0.81438 0.72540 0.81332 0.91151 0.96716 0.85748 0.20520 0.25508 0.15074 0.50953 0.23404 0.50777 0.25617 0.50470 0.24130 0.50770 0.21778 0.51141 0.22888 0.50871 0.20926 1.3037 -2.0848 1.5389 2.9007 -43.3546 -46.6618 -46.1495 2.8883 3.0533 0.2340 2.0340 -1.2732 -0.7609 2.8883 3.0533 0.2340 19.9846 -25.8142 10.0199 -0.6287 -8.4140 4.3287 -0.6060 -8.0467 5.8996 -0.0410 -541.0424 -302.8504 -147.9666 37.3094 18.5430 29.8136 1.7029 19.8464 -1.1680 -143.7900 -121.2753 -71.1763 -2.8128 9.3544 10.1030 0 0 0 0 0 0 0 0 0 0 0 100.1621 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.105183 0.000000 2.754451 2.829705 0.000000 1.816946 1.685372 1.517342 0.000000 1.873476 3.206876 4.260238 2.871794 0.000000 3.732254 2.859355 1.099895 2.156342 5.028036 0.000000 2.966801 3.543672 1.107034 2.171586 4.591411 1.796120 0.000000 2.944594 3.565910 1.106810 2.173941 4.586639 1.797344 1.781963 0.000000 2.418158 4.305234 5.086997 3.817929 1.100803 5.951546 5.308593 5.292960 0.000000 2.469417 3.042407 4.478535 3.051316 1.100008 5.127124 4.704053 5.036402 1.816238 0.000000 2.468868 3.019763 4.473297 3.039220 1.100142 5.110245 5.035931 4.711916 1.816641 1.795881 0.000000 3.9533827 2.5742819 1.5907388 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 5792 LenC2= 1232 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -913.568468409272 -913.609865928429 -0.041397519157 -913.635239779161 -0.025373850732 -913.628231448867 0.007008330294 -913.677064213214 -0.048832764347 -913.678910931889 -0.001846718675 -913.679007603925 -0.000096672036 -913.679015716055 -0.000008112130 -913.679016339304 -0.000000623249 -913.679070294810 -0.000053955506 -913.679070372152 -0.000000077342 -913.679070227210 0.000000144943 -913.679070386119 -0.000000158909 -913.679070386207 -0.000000000088 -913.679070386217 -0.000000000010 -913.679070386217 0.000000000000 -913.679070386 16 9.112974705136e+02 -2.711145712554e+03 6.132486461163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 2818572288 MDV= 2813786552 LenX= 2813786552 LenY= 2813780027 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12909464e-01 -8.20214763e-01 6.05459979e-01 1 2 3 4 5 6 7 8 9 10 11 16 16 6 6 6 1 1 1 1 1 1 0.023889404 -0.001780701 -0.046840196 -0.003285729 0.006490163 0.000269977 -0.002530747 0.004654789 0.000581237 -0.037198331 0.000057176 0.020166517 0.011183401 0.001290615 0.024202391 -0.004311334 0.002247228 0.001522227 0.006786770 -0.006698532 0.002374779 0.002065556 -0.006556792 -0.005763935 0.003831895 -0.000257477 -0.004525059 0.000903141 -0.004592220 0.005096937 -0.001334027 0.005145750 0.002915125 0.046840196 0.013113777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.708869472577 -913.709107702169 -0.000238229592 -913.709105943913 0.000001758255 -913.709108321994 -0.000002378081 -913.709204179238 -0.000095857245 -913.709203683995 0.000000495244 -913.709204092184 -0.000000408189 -913.709204286280 -0.000000194096 -913.709204311198 -0.000000024917 -913.709204311405 -0.000000000208 -913.709204311428 -0.000000000022 -913.709204311428 0.000000000000 -913.709204311 12 9.109648913183e+02 -2.704538457543e+03 6.101427705252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 2818572288 MDV= 2813786552 LenX= 2813786552 LenY= 2813780027 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= 3081 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 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 -88.113279 -88.060185 -9.987092 -9.929184 -9.912399 -7.714507 -7.662106 -5.737121 -5.731705 -5.725570 -5.684508 -5.680835 -5.671939 -0.776784 -0.702208 -0.647199 -0.605263 -0.472059 -0.414233 -0.398350 -0.391207 -0.384165 -0.355188 -0.335504 -0.296755 -0.278786 -0.218764 -0.190424 -0.096373 -0.012844 0.021076 0.088214 0.112046 0.119928 0.143437 0.148058 0.167307 0.174856 0.187954 0.240568 0.252859 0.253964 0.258659 0.272821 0.351620 0.352907 0.387892 0.423047 0.511253 0.540738 0.563587 0.577551 0.587106 0.608521 0.688132 0.762254 0.801169 0.865368 0.891528 1.028000 1.058547 1.063952 1.071836 1.088970 1.199654 5.098399 5.106658 5.115078 5.163461 5.170117 5.203361 7.294032 7.402799 22.398606 22.527290 22.606786 191.520069 191.642789 121.096163 121.096138 15.958507 15.956228 15.955980 18.392333 18.391241 17.453026 17.461719 17.470768 17.451336 17.460548 17.470824 1.825686 1.782337 1.916048 1.778435 1.893740 1.203325 0.979541 1.241019 0.978443 1.604642 1.504943 1.917232 1.443438 1.885867 1.912939 1.821692 1.927252 2.431984 1.517576 1.161336 1.571749 1.054664 0.885360 1.157363 1.053668 1.040477 1.336994 1.557494 1.279101 1.492956 1.545755 1.512480 2.327697 1.842221 1.772392 2.790781 2.749655 2.785842 2.478249 2.661940 2.745653 2.604607 2.664796 3.101991 3.040659 3.174250 2.500254 2.660140 2.547079 2.626405 2.642838 2.573091 13.840764 13.889023 13.856226 13.873797 13.907787 13.892173 29.680218 29.723180 57.404233 57.392567 57.384845 495.052016 495.182627 9.109648913183D+02 PT283.300S 2017-08-27T10:10:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S S C C C H H H H H H 0.305012 0.152125 -0.589386 -0.556037 -0.874469 0.256438 0.236058 0.253997 0.274523 0.259709 0.282029 0.00000 -7.71451 -7.66211 -5.73712 -5.73171 -5.72557 -5.68451 -5.68084 -5.67194 -0.77678 -0.70221 -0.64720 -0.60526 -0.47206 -0.41423 -0.39835 -0.39121 -0.38416 -0.35519 -0.33550 -0.29675 -0.27879 -0.21876 -0.19042 -0.09637 -0.01284 0.02108 0.08821 0.11205 0.11993 0.14344 0.14806 0.16731 0.17486 0.18795 0.24057 0.25286 0.25396 0.25866 0.27282 0.35162 0.35291 0.38789 0.42305 0.51125 0.54074 0.56359 0.57755 0.58711 0.60852 0.68813 0.76225 0.80117 0.86537 0.89153 1.02800 1.05855 1.06395 1.07184 1.08897 1.19965 5.09840 5.10666 5.11508 5.16346 5.17012 5.20336 7.29403 7.40280 22.39861 22.52729 22.60679 191.52007 191.64279 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 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0.00095 0.00008 0.00147 0.00050 0.00099 0.00000 -0.00048 0.00012 -0.00958 -0.01340 0.00077 -0.01442 0.03969 0.05464 -0.07898 -0.01408 -0.09007 0.06490 -0.04405 0.08394 0.05393 0.10087 0.02440 -0.07161 -0.23635 0.06970 0.54265 -1.04182 0.34694 -0.80464 -1.41248 -0.79493 -0.92242 0.09730 0.18630 -0.26719 0.11180 -0.24927 0.07036 0.14210 -0.06033 0.18591 -0.22330 -0.14533 -0.04652 -0.15937 0.03930 -0.24805 0.03505 -0.00910 -0.09476 0.56442 -1.38678 0.27632 1.08741 -0.69771 1.69005 -0.33783 -0.65183 -0.21094 -0.09782 -0.00497 0.03276 -0.10783 -0.00124 -0.12889 -0.05539 0.04191 -0.01448 -0.18222 0.01559 -0.00885 0.00839 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 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22731 0.97802 1.00827 1.08645 0.83899 1.79099 1.79910 1.80476 0.21178 0.21072 0.21016 0.60688 0.70932 0.77652 0.34652 0.60069 0.78567 0.74105 1.22735 0.97758 1.00954 1.06838 0.90565 1.80822 1.79407 1.79337 0.20985 0.21239 0.21292 0.81928 0.63269 0.61616 0.86998 0.45537 0.57640 1.17423 0.81432 0.72917 0.68011 0.90314 0.89174 0.92629 0.17726 0.13478 0.18382 1.17475 0.81397 0.78149 0.65951 0.85189 0.87060 0.74666 0.16394 0.15320 0.25122 1.17429 0.81435 0.72821 0.81361 0.89755 0.85631 0.94077 0.20341 0.16650 0.22998 0.50552 0.23555 0.50196 0.25141 0.50231 0.25223 0.50544 0.24566 0.50290 0.21195 0.50263 0.21187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S S C C C H H H H H H 0.266772 0.069760 -0.614854 -0.467244 -0.824991 0.258932 0.246634 0.245462 0.248894 0.285141 0.285494 0.00000 4.57220734e-01 -3.92964401e-01 -3.10187225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1621 -0.9988 -0.7884 1.7233 -41.5127 -45.0844 -47.6243 4.6839 2.7744 -0.8699 3.2278 -0.3439 -2.8839 4.6839 2.7744 -0.8699 -13.8083 30.3944 -65.2884 -13.7123 11.4533 -20.8538 -7.5514 10.0604 -22.0871 0.6668 -523.2081 -309.7826 -220.3006 -1.4129 24.8130 -4.1932 -56.1825 27.8147 -51.4693 -151.7015 -134.8517 -90.5315 -17.8995 4.3755 -2.0247 0 -913.7092043 3.116E-9 1.016E-4 2.3997632,-0.2556872,-2.144076,3.4823614,2.0627229,-0.6467173 C01 [X(C3H6S2)] 0.4572207 -0.3929644 -0.3101872 @ -0.000084181 -0.000089273 -0.000073045 0.000010717 -0.000010822 -0.000073682 0.000124325 -0.000079087 -0.000069946 -0.000109251 -0.000115111 0.000149511 0.000277421 0.000295122 0.000049659 -0.000108641 0.000005603 -0.000016552 -0.000010630 0.000117933 0.000042928 -0.000006913 0.000072421 0.000039910 0.000024298 0.000026033 -0.000009301 -0.000107038 -0.000111336 -0.000006202 -0.000010106 -0.000111481 -0.000033279 100.1621 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000123149 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.1621 0 1 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14400.inp" -scrdir="/scratch/" chk=000123149-Freq.chk nprocshared=8 mem=21GB #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 000123149 1 2 3 4 5 6 7 8 9 10 11 32 32 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000312 0.000105 0.038477 0.015144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.976767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 269.7215928589 78 168 78 28 28 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 100.1621 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 3.105182 0.000000 2.754451 2.829704 0.000000 1.816946 1.685372 1.517342 0.000000 1.873476 3.206876 4.260238 2.871794 0.000000 3.732254 2.859355 1.099895 2.156343 5.028037 0.000000 2.966801 3.543671 1.107034 2.171585 4.591411 1.796121 0.000000 2.944594 3.565911 1.106810 2.173942 4.586640 1.797344 1.781963 0.000000 2.418158 4.305234 5.086997 3.817929 1.100802 5.951546 5.308593 5.292961 0.000000 2.469417 3.042407 4.478536 3.051316 1.100007 5.127124 4.704053 5.036403 1.816237 0.000000 2.468868 3.019763 4.473297 3.039219 1.100142 5.110245 5.035930 4.711916 1.816641 1.795880 0.000000 C3H6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 100.1621 AuxInfo=1/0/N:3,5,4,2,1/CRV:3.3,4.1/rA:11SS1CC3CHHHHHH/rB:;;s1s2s3;s1;s3;s3;s3;s5;s5;s5;/rC:;;;;;;;;;;; 3.9533829 2.5742818 1.5907387 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= 1275 NPrTT= 5792 LenC2= 1232 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.15D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -913.591810989795 -913.637044880023 -0.045233890228 -913.695944771964 -0.058899891941 -913.678041712528 0.017903059436 -913.704325700773 -0.026283988245 -913.709143090893 -0.004817390120 -913.709202489153 -0.000059398260 -913.709217155943 -0.000014666791 -913.709217467142 -0.000000311198 -913.709187736355 0.000029730787 -913.709187837351 -0.000000100997 -913.709187783486 0.000000053865 -913.709187848848 -0.000000065362 -913.709187850397 -0.000000001549 -913.709187851043 -0.000000000646 -913.709187851062 -0.000000000018 -913.709187851070 -0.000000000008 -913.709187851 17 9.109649392327e+02 -2.704538483661e+03 6.101427637186e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684481. IVT= 38044 IEndB= 38044 NGot= 2818572288 MDV= 2813786424 LenX= 2813786424 LenY= 2813779899 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5648241. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.89D-15 2.78D-09 XBig12= 1.82D+02 1.02D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.89D-15 2.78D-09 XBig12= 3.63D+01 1.97D+00. 33 vectors produced by pass 2 Test12= 3.89D-15 2.78D-09 XBig12= 3.73D-01 1.59D-01. 33 vectors produced by pass 3 Test12= 3.89D-15 2.78D-09 XBig12= 1.99D-04 2.84D-03. 20 vectors produced by pass 4 Test12= 3.89D-15 2.78D-09 XBig12= 2.44D-08 4.29D-05. 3 vectors produced by pass 5 Test12= 3.89D-15 2.78D-09 XBig12= 2.34D-12 3.45D-07. 1 vectors produced by pass 6 Test12= 3.89D-15 2.78D-09 XBig12= 2.65D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.793 -6.675 79.228 -0.017 0.001 34.815 158.055 -55.498 200.242 -0.046 0.056 51.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT88.800S 2017-08-27T10:10:37.000+02:00 -88.11328 -88.06019 -9.98709 -9.92918 -9.91240 -7.71450 -7.66211 -5.73712 -5.73170 -5.72557 -5.68451 -5.68084 -5.67195 -0.77678 -0.70221 -0.64720 -0.60526 -0.47206 -0.41423 -0.39835 -0.39120 -0.38416 -0.35519 -0.33550 -0.29675 -0.27878 -0.21876 -0.19043 -0.09637 -0.01284 0.02108 0.08822 0.11205 0.11994 0.14344 0.14806 0.16731 0.17485 0.18796 0.24058 0.25286 0.25395 0.25866 0.27283 0.35168 0.35291 0.38792 0.42307 0.51128 0.54078 0.56360 0.57757 0.58709 0.60855 0.68816 0.76225 0.80117 0.86537 0.89153 1.02800 1.05855 1.06395 1.07184 1.08897 1.19965 5.09840 5.10665 5.11510 5.16348 5.17012 5.20336 7.29404 7.40281 22.39861 22.52729 22.60679 191.52007 191.64279 1-A. 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