Gaussian 09 GINC-KIMIK2077 CBGUSER 000018065 EM64L-G09RevD.01 27-Apr-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 163.13466099999994 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.4,7.1/rA:17SS1P4OOCCCHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12559.inp" -scrdir="/scratch/" chk=000018065.chk nprocshared=4 mem=3GB #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 000018065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 31 16 16 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 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 3 3 4 5 6 6 6 7 7 7 8 8 8 3 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 2.1276 1.8042 1.9621 1.6354 1.6352 1.4179 1.4181 1.0926 1.0928 1.0929 1.0928 1.0925 1.0927 1.0926 1.0929 1.0927 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 3 1 1 1 2 2 4 3 3 1 1 1 9 9 10 4 4 4 12 12 13 5 5 5 15 15 16 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 2 4 5 4 5 5 7 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 105.4076 118.6305 106.8852 106.9624 112.267 112.0267 97.936 120.3719 120.3707 110.0926 109.7201 109.9372 108.937 109.1317 108.9973 108.5311 111.0784 109.696 108.8331 108.7988 109.8558 111.1527 108.5294 109.6228 108.84 109.8291 108.8195 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 6 6 6 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 3 3 3 6 6 6 4 4 4 5 5 5 7 7 7 8 8 8 2 4 5 9 10 11 7 7 7 8 8 8 12 13 14 15 16 17 171.9091 -60.0034 44.0859 -62.018 178.1005 58.2414 -69.5042 62.2076 179.9992 69.5648 -62.0252 179.9984 160.4753 40.8664 -80.7753 -38.7233 -158.3845 82.8843 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= 3081 NPrTT= 14053 LenC2= 2886 LenP2D= 8975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.96D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00289 0.00891 0.01348 0.01864 0.02770 0.09789 0.10161 0.10191 0.10274 0.10395 0.10790 0.10880 0.11021 0.11215 0.14865 0.15906 0.15989 0.16001 0.16026 0.16067 0.16104 0.16224 0.16520 0.17435 0.18375 0.20377 0.24604 0.24996 0.25072 0.26151 0.33091 0.34462 0.34485 0.34499 0.34504 0.34519 0.34528 0.34543 0.34586 0.35043 0.42308 0.42825 0.43926 0.44944 RFO step: Lambda=-8.25847480D-09. 1 2 0.00087497 0.00000046 0.00000043 0.00000001 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 4.33564 3.58266 3.89752 3.28352 3.28221 2.79692 2.79710 2.07613 2.08183 2.07650 2.07831 2.09004 2.08769 2.09008 2.07831 2.08776 1.71183 1.99300 1.81382 1.81719 2.07850 2.07818 1.63000 2.03865 2.04055 1.91736 1.83913 1.91710 1.93101 1.92694 1.93050 1.81985 1.93589 1.93443 1.92513 1.92742 1.91928 1.93663 1.81954 1.93514 1.92463 1.91909 1.92695 3.14103 -0.84990 0.84644 -1.07758 3.12506 1.04524 -1.48357 0.75730 2.95913 1.48842 -0.75527 -2.95734 -3.08126 1.12993 -1.00728 -1.14150 3.07008 0.99647 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00012 -0.00001 0.00001 0.00008 0.00009 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00014 -0.00008 -0.00009 0.00003 0.00000 -0.00006 0.00004 0.00004 0.00002 0.00002 0.00005 -0.00005 -0.00006 0.00002 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00006 0.00001 0.00003 0.00021 0.00029 0.00017 0.00110 0.00113 0.00107 -0.00014 0.00000 -0.00002 -0.00052 -0.00064 -0.00064 -0.00020 -0.00020 -0.00017 -0.00050 -0.00053 -0.00054 0.00011 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00024 -0.00017 -0.00018 -0.00020 -0.00027 -0.00026 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 0.00010 -0.00009 -0.00010 0.00003 0.00005 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00023 -0.00013 -0.00013 0.00003 0.00000 -0.00007 0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00006 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00005 0.00002 0.00000 0.00020 0.00030 0.00015 0.00108 0.00111 0.00105 -0.00038 -0.00016 -0.00020 -0.00073 -0.00091 -0.00090 -0.00022 -0.00022 -0.00023 -0.00054 -0.00057 -0.00055 4.33574 3.58257 3.89742 3.28355 3.28226 2.79698 2.79716 2.07614 2.08184 2.07649 2.07830 2.09004 2.08769 2.09008 2.07829 2.08777 1.71173 1.99323 1.81369 1.81706 2.07853 2.07817 1.62993 2.03868 2.04054 1.91738 1.83915 1.91715 1.93097 1.92687 1.93053 1.81980 1.93589 1.93443 1.92515 1.92743 1.91929 1.93659 1.81951 1.93514 1.92468 1.91910 1.92696 3.14123 -0.84960 0.84660 -1.07649 3.12617 1.04629 -1.48395 0.75714 2.95892 1.48769 -0.75618 -2.95824 -3.08147 1.12971 -1.00751 -1.14204 3.06951 0.99592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.002551 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.707938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 3 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 2.2943 1.8959 2.0625 1.7376 1.7369 1.4801 1.4802 1.0986 1.1017 1.0988 1.0998 1.106 1.1048 1.106 1.0998 1.1048 -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 3 1 1 1 2 2 4 3 3 1 1 1 9 9 10 4 4 4 12 12 13 5 5 5 15 15 16 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 2 4 5 4 5 5 7 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 98.0804 114.1905 103.9243 104.1174 119.0891 119.0707 93.3924 116.806 116.9147 109.8566 105.3744 109.8416 110.6387 110.4053 110.6095 104.2697 110.9183 110.8346 110.3017 110.4328 109.9668 110.9608 104.2519 110.8756 110.2731 109.9555 110.4064 -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 6 6 6 3 3 3 1 2 5 1 2 4 3 3 3 3 3 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 3 3 3 6 6 6 4 4 4 5 5 5 7 7 7 8 8 2 4 5 9 10 11 7 7 7 8 8 8 12 13 14 15 16 179.9678 -48.6959 48.4975 -61.7406 179.0526 59.8879 -85.0025 43.3901 169.5455 85.2802 -43.2739 -169.4433 -176.543 64.74 -57.7129 -65.4032 175.9025 -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 0 163.13466099999994 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.4,7.1/rA:17SS1P4OOCCCHHHHHHHHH/rB:;s1s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.518161 0.000000 2.127638 1.962126 0.000000 3.036913 2.992736 1.635437 0.000000 3.038193 2.988357 1.635172 2.467161 0.000000 1.804220 4.950283 3.133979 3.500215 3.327878 0.000000 3.566534 3.508046 2.651411 1.417895 3.837737 4.195036 0.000000 3.569011 3.500498 2.651342 3.837983 1.418111 3.891095 5.155090 0.000000 2.408993 5.103761 3.289262 3.820014 2.941451 1.092552 4.792865 3.249651 0.000000 2.404136 5.831781 4.120802 4.497128 4.377480 1.092764 5.014133 4.787889 1.778401 0.000000 2.407135 5.156728 3.250213 3.072052 3.490700 1.092874 3.649413 4.365772 1.780647 1.779331 0.000000 4.294665 4.557555 3.541130 2.046873 4.479826 4.542407 1.092845 5.862992 5.154678 5.301438 3.767921 0.000000 3.056581 3.647429 2.795019 2.078060 4.202424 3.868922 1.092541 5.391941 4.651462 4.523071 3.449291 1.777306 0.000000 4.296246 3.288174 3.067903 2.061268 4.292937 5.160580 1.092719 5.552062 5.701239 5.999929 4.698273 1.777071 1.788481 0.000000 3.060865 3.611057 2.783950 4.199419 2.079173 3.540228 5.385890 1.092573 2.963675 4.279669 4.252331 6.160580 5.401925 5.843181 0.000000 4.274335 4.555563 3.535736 4.477655 2.047058 4.161661 5.859200 1.092874 3.295632 5.000880 4.597799 6.432220 6.152537 6.338176 1.777432 0.000000 4.320584 3.303777 3.084078 4.298925 2.060568 4.898421 5.562015 1.092743 4.325658 5.802694 5.342448 6.342271 5.870865 5.758820 1.788234 1.777343 0.000000 1.3223100 1.1036098 0.8442535 -9.95632 -9.95391 -9.93630 -7.71453 -7.65557 -6.47864 -5.73794 -5.73165 -5.72356 -5.68106 -5.66810 -5.66778 -4.69459 -4.69414 -4.69359 -1.01221 -0.97404 -0.76641 -0.71851 -0.66023 -0.63956 -0.61712 -0.52767 -0.48225 -0.46098 -0.43089 -0.42351 -0.41360 -0.40569 -0.40308 -0.40169 -0.36166 -0.33211 -0.31192 -0.28609 -0.26186 -0.25553 -0.24166 -0.21407 -0.21137 -0.06845 -0.02079 -0.00676 0.02634 0.05654 0.08264 0.09055 0.10413 0.12067 0.12787 0.14346 0.14673 0.16930 0.17612 0.18050 0.19214 0.21283 0.21969 0.23182 0.24239 0.24729 0.26904 0.30115 0.32926 0.33528 0.41474 0.44055 0.47064 0.50159 0.50635 0.54891 0.56756 0.57094 0.59158 0.60139 0.64335 0.67163 0.70999 0.74671 0.75500 0.80088 0.83980 0.85750 0.86255 0.91592 0.98653 1.00808 1.01822 1.03492 1.06454 1.07707 1.08505 1.09549 1.11993 1.15615 1.54811 1.62370 4.58413 4.61722 4.74293 5.10975 5.12206 5.13621 5.15414 5.16886 5.25541 6.23095 7.31917 7.34498 22.47909 22.49484 22.53070 41.44029 41.50537 166.60219 191.50324 191.57505 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 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2.049864 4.719353 5.961760 1.099792 3.877199 5.581041 5.152745 6.502095 6.476588 6.201176 1.809910 0.000000 4.420335 3.168855 2.966990 4.273647 2.139365 5.097397 5.460090 1.104795 4.571951 6.007752 5.518967 6.205080 5.953711 5.413803 1.810502 1.810367 0.000000 1.1842255 0.9931597 0.8017172 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= 118 118 118 118 118 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 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= 3081 NPrTT= 14053 LenC2= 2870 LenP2D= 8848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.77D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1406.64487599240 -1406.61098097302 0.033895019377 -1406.86856103896 -0.257580065935 -1406.88093251287 -0.012371473911 -1406.91166468722 -0.030732174355 -1406.91404114379 -0.002376456566 -1406.91436006760 -0.000318923808 -1406.91437425912 -0.000014191523 -1406.91434493031 0.000029328811 -1406.91434531685 -0.000000386538 -1406.91434526725 0.000000049595 -1406.91434551463 -0.000000247373 -1406.91434553936 -0.000000024734 -1406.91434553982 -0.000000000464 -1406.91434553997 -0.000000000148 -1406.91434553998 -0.000000000008 -1406.91434553997 0.000000000010 -1406.91434554 17 1.403525891060e+03 -4.738776777006e+03 1.226280479565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29169439. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11771531e-01 -1.39906936e+00 4.20094718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 15 8 8 6 6 6 1 1 1 1 1 1 1 1 1 0.000425913 -0.015339533 -0.053614093 -0.010375952 0.033871651 -0.036845228 -0.005615447 0.018639791 -0.014247221 -0.001469298 -0.016240507 0.049119393 0.010973188 -0.013615864 0.049269318 0.005921563 -0.009264490 0.026747898 -0.023100718 -0.002549258 -0.004731888 0.020807902 0.010278054 -0.004399798 0.004400473 -0.000056971 0.004102088 -0.000189091 -0.002813409 -0.006486706 -0.001998785 -0.002518829 0.005310887 0.000622067 -0.002254981 0.005784288 -0.002240906 -0.006084954 -0.008858894 -0.005240007 0.005866798 -0.003814875 0.005033066 -0.003265465 -0.009500590 0.000876349 -0.002231937 0.005863950 0.001169684 0.007579904 -0.003698530 0.053614093 0.016728936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.94837566097 -1406.94838388330 -0.000008222334 -1406.94838366286 0.000000220436 -1406.94838392315 -0.000000260286 -1406.94838392246 0.000000000689 -1406.94838392591 -0.000000003452 -1406.94838392598 -0.000000000066 -1406.94838392598 0.000000000001 -1406.94838392596 0.000000000015 -1406.94838393 9 1.402441973273e+03 -4.675860733110e+03 1.195762385017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29166997. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -88.105347 -88.069890 -76.497617 -18.806573 -18.806442 -9.958285 -9.958132 -9.931010 -7.705381 -7.670410 -6.468394 -5.728733 -5.724354 -5.714461 -5.696830 -5.683317 -5.682594 -4.685175 -4.684416 -4.683636 -0.970745 -0.939652 -0.728307 -0.691647 -0.649538 -0.629808 -0.594028 -0.523907 -0.459683 -0.435369 -0.421651 -0.411452 -0.405395 -0.391437 -0.389867 -0.386964 -0.351235 -0.324523 -0.315714 -0.295137 -0.256504 -0.254466 -0.231418 -0.217825 -0.216135 -0.106636 -0.041062 -0.032822 -0.017208 0.015668 0.069264 0.078106 0.093702 0.114708 0.123573 0.149158 0.152408 0.166844 0.168892 0.172959 0.182934 0.216553 0.223269 0.237220 0.244309 0.253528 0.266168 0.284002 0.303366 0.310663 0.408121 0.433386 0.465786 0.479890 0.499372 0.549207 0.554317 0.581597 0.586638 0.596921 0.632695 0.653039 0.721668 0.739542 0.746711 0.791825 0.837362 0.838266 0.875879 0.896930 0.958951 0.973405 1.011671 1.035272 1.056275 1.061864 1.083543 1.092206 1.108982 1.149590 1.509602 1.588768 4.593735 4.612515 4.714710 5.106102 5.110641 5.119364 5.134694 5.163168 5.213763 6.215410 7.270738 7.311875 22.471821 22.485238 22.528093 41.409469 41.472942 166.576774 191.456733 191.535304 121.096313 121.096329 106.132593 29.118288 29.118322 15.959373 15.959373 15.956728 18.393872 18.392985 15.607322 17.454310 17.461184 17.474710 17.448423 17.469376 17.470440 14.671428 14.674081 14.676373 2.540972 2.664560 1.965982 1.996721 1.904201 1.689621 1.942330 2.238557 1.664580 1.651352 1.609360 1.113721 1.251692 1.159372 1.365993 1.356253 1.637603 1.826904 1.961758 2.140968 2.218182 2.173539 1.852998 1.808834 1.853110 2.997000 2.372140 2.520022 2.190525 2.294219 1.976883 1.892402 1.232664 1.227467 1.183727 1.012625 1.150948 1.214404 1.198383 1.114783 1.352231 1.265858 1.407827 1.188540 1.363945 1.381726 1.689849 1.470062 1.987813 2.131115 2.250552 2.686823 2.654847 2.546319 2.660747 2.698482 2.777354 2.494753 2.591915 2.696082 2.712984 2.890997 2.795959 2.784132 2.656323 2.833976 2.855666 2.859474 2.677056 2.962137 2.722911 2.772850 2.756473 2.607330 2.593326 2.617887 2.667387 2.678500 2.646317 3.263179 4.768120 5.172657 11.917652 11.510557 11.479040 13.822249 13.831519 13.871478 13.840733 13.827575 13.749796 25.367355 29.508599 29.664091 57.391144 57.390865 57.391880 105.853591 105.849469 431.409184 494.960008 495.085712 1.402441973273D+03 PT930.400S 2017-04-27T15:56:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P O O C C C H H H H H H H H H 0.069888 -0.190664 0.535574 -0.439630 -0.444199 -0.848074 -0.486786 -0.491716 0.284572 0.276779 0.287293 0.244536 0.225065 0.252705 0.223749 0.244517 0.256390 0.00000 -9.95828 -9.95813 -9.93101 -7.70538 -7.67041 -6.46839 -5.72873 -5.72435 -5.71446 -5.69683 -5.68332 -5.68259 -4.68518 -4.68442 -4.68364 -0.97075 -0.93965 -0.72831 -0.69165 -0.64954 -0.62981 -0.59403 -0.52391 -0.45968 -0.43537 -0.42165 -0.41145 -0.40539 -0.39144 -0.38987 -0.38696 -0.35123 -0.32452 -0.31571 -0.29514 -0.25650 -0.25447 -0.23142 -0.21782 -0.21613 -0.10664 -0.04106 -0.03282 -0.01721 0.01567 0.06926 0.07811 0.09370 0.11471 0.12357 0.14916 0.15241 0.16684 0.16889 0.17296 0.18293 0.21655 0.22327 0.23722 0.24431 0.25353 0.26617 0.28400 0.30337 0.31066 0.40812 0.43339 0.46579 0.47989 0.49937 0.54921 0.55432 0.58160 0.58664 0.59692 0.63269 0.65304 0.72167 0.73954 0.74671 0.79183 0.83736 0.83827 0.87588 0.89693 0.95895 0.97341 1.01167 1.03527 1.05628 1.06186 1.08354 1.09221 1.10898 1.14959 1.50960 1.58877 4.59373 4.61251 4.71471 5.10610 5.11064 5.11936 5.13469 5.16317 5.21376 6.21541 7.27074 7.31187 22.47182 22.48524 22.52809 41.40947 41.47294 166.57677 191.45673 191.53530 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 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 -88.10535 -88.06989 -76.49762 -18.80657 -18.80644 -9.95828 -9.95813 -9.93101 -7.70538 -7.67041 -6.46839 -5.72873 -5.72435 -5.71446 -5.69683 -5.68332 -5.68259 -4.68518 -4.68442 -4.68364 -0.97075 -0.93965 -0.72831 -0.69165 -0.64954 -0.62981 -0.59403 -0.52391 -0.45968 -0.43537 -0.42165 -0.41145 -0.40539 -0.39144 -0.38987 -0.38696 -0.35123 -0.32452 -0.31571 -0.29514 -0.25650 -0.25447 -0.23142 -0.21782 -0.21613 -0.10664 -0.04106 -0.03282 -0.01721 0.01567 0.06926 0.07811 0.09370 0.11471 0.12357 0.14916 0.15241 0.16684 0.16889 0.17296 0.18293 0.21655 0.22327 0.23722 0.24431 0.25353 0.26617 0.28400 0.30337 0.31066 0.40812 0.43339 0.46579 0.47989 0.49937 0.54921 0.55432 0.58160 0.58664 0.59692 0.63269 0.65304 0.72167 0.73954 0.74671 0.79183 0.83736 0.83827 0.87588 0.89693 0.95895 0.97341 1.01167 1.03527 1.05628 1.06186 1.08354 1.09221 1.10898 1.14959 1.50960 1.58877 4.59373 4.61251 4.71471 5.10610 5.11064 5.11936 5.13469 5.16317 5.21376 6.21541 7.27074 7.31187 22.47182 22.48524 22.52809 41.40947 41.47294 166.57677 191.45673 191.53530 0.39616 0.00000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22721 0.97919 1.00796 1.08602 0.88655 1.80879 1.79005 1.79390 0.21021 0.21279 0.21214 0.81980 0.58043 0.63148 0.94466 0.46492 0.58185 0.74115 1.22721 0.97898 1.00909 1.08271 0.93172 1.80269 1.79104 1.79910 0.21140 0.21305 0.21162 0.73624 0.59212 0.69552 0.88003 0.54715 0.78385 0.74239 1.22709 0.95671 1.02486 1.01500 0.61091 1.82797 1.83076 1.82753 0.16647 0.16388 0.16556 0.52196 0.57995 0.53431 0.40225 0.47893 0.30555 1.13250 0.85931 0.94657 0.95312 0.97678 1.28259 1.11732 0.24705 0.50195 0.44082 1.13250 0.85931 0.94654 0.95305 1.01131 1.24701 1.11863 0.29021 0.45777 0.44156 1.17428 0.81439 0.72401 0.82437 0.95973 0.87088 0.85641 0.24889 0.18129 0.15920 1.17438 0.81441 0.75015 0.66882 0.68084 0.97792 0.96500 0.05090 0.20040 0.19953 1.17438 0.81442 0.75015 0.66884 0.75457 0.90517 0.96394 0.08997 0.16189 0.19893 0.50560 0.20882 0.50413 0.23668 0.50530 0.20828 0.51119 0.24035 0.51053 0.25688 0.50865 0.24311 0.51057 0.25691 0.51118 0.24019 0.50859 0.24322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P O O C C C H H H H H H H H H 0.020893 -0.234669 0.617909 -0.457998 -0.457882 -0.813450 -0.482374 -0.482260 0.285576 0.259193 0.286420 0.248463 0.232584 0.248246 0.232522 0.248639 0.248190 0.00000 2.77089134e-01 -8.57860416e-01 4.90386690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7043 -2.1805 1.2464 2.6085 -58.5421 -69.1448 -80.2430 3.6947 -0.4840 1.2482 10.7678 0.1652 -10.9330 3.6947 -0.4840 1.2482 -8.8366 -27.9300 79.1222 11.5525 2.3372 35.2416 -1.4663 -1.8364 30.1389 1.7825 -733.8603 -950.2160 -521.6054 60.0579 -5.0593 14.9529 29.2325 -2.0061 14.2158 -290.8044 -217.2745 -259.2132 8.5619 -3.0425 14.6168 0 -1406.9483839 3.26E-9 1.127E-5 8.0056264,0.1228031,-8.1284295,2.746901,-0.3598583,0.9280044 C01 [X(C3H9O2P1S2)] 0.2770891 -0.8578604 0.4903867 @ 0.000015793 -0.000030621 0.000016331 0.000005750 -0.000007439 0.000004421 -0.000010071 0.000036157 -0.000036782 -0.000006725 -0.000018173 -0.000004545 0.000007067 0.000008585 0.000014040 -0.000004103 0.000012292 -0.000005196 -0.000000612 0.000004682 -0.000002468 0.000003964 -0.000011633 0.000006027 -0.000003644 -0.000001190 0.000013747 0.000000955 -0.000003438 0.000011482 -0.000001331 0.000001147 0.000009007 -0.000002623 0.000005718 -0.000011273 0.000000292 0.000000342 -0.000009992 -0.000002281 0.000001717 -0.000014343 0.000002360 -0.000002276 0.000004639 -0.000006184 0.000002468 0.000005793 0.000001392 0.000001661 -0.000000889 163.13466099999994 AuxInfo=1/0/N:7,8,4,5,3,2;6,1/E:(1,2)(3,4);/CRV:6.1;2.1/rA:17S1S1POOCCCHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000018065 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C3H9O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.13466099999994 0 1 AuxInfo=1/0/N:7,8,4,5,3,2;6,1/E:(1,2)(3,4);/CRV:6.1;2.1/rA:17S1S1POOCCCHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29542.inp" -scrdir="/scratch/" chk=000018065-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 000018065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 31 16 16 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 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| 0.000493 0.000102 0.111401 0.031943 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.562890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.7079647637 122 264 122 45 45 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 0 163.13466099999994 AuxInfo=1/0/N:7,8,4,5,3,2;6,1/E:(1,2)(3,4);/CRV:6.1;2.1/rA:17S1S1POOCCCHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.660030 0.000000 2.294324 2.062479 0.000000 3.194008 3.279865 1.737565 0.000000 3.197588 3.278978 1.736871 2.528442 0.000000 1.895862 5.072098 3.175064 3.326057 3.328249 0.000000 3.864753 3.625719 2.743952 1.480067 3.942733 4.226191 0.000000 3.874213 3.626073 2.745006 3.943374 1.480162 4.231904 5.282674 0.000000 2.493244 5.223326 3.274299 3.559775 2.841942 1.098639 4.733751 3.580541 0.000000 2.432165 5.952653 4.173215 4.353744 4.366887 1.101659 5.095441 5.121239 1.809386 0.000000 2.493175 5.207587 3.253829 2.816660 3.530133 1.098834 3.564494 4.709485 1.804512 1.809227 0.000000 4.715302 4.636377 3.642259 2.050022 4.544307 4.707441 1.099793 5.964335 5.175735 5.545058 3.852945 0.000000 3.461608 3.902191 3.028677 2.140736 4.428569 3.953066 1.106003 5.712908 4.683036 4.649965 3.332109 1.810210 0.000000 4.417852 3.173496 2.969512 2.138742 4.273640 5.095861 1.104758 5.461420 5.545390 5.989194 4.557648 1.810627 1.810582 0.000000 3.478605 3.912568 3.036473 4.433618 2.141363 3.959878 5.718331 1.106021 3.334543 4.681180 4.665827 6.481787 5.952495 5.963258 0.000000 4.729004 4.633106 3.642136 4.542473 2.049864 4.719352 5.961761 1.099793 3.877199 5.581041 5.152745 6.502095 6.476588 6.201177 1.809910 0.000000 4.420335 3.168855 2.966990 4.273648 2.139365 5.097398 5.460090 1.104794 4.571951 6.007752 5.518967 6.205080 5.953711 5.413804 1.810502 1.810367 0.000000 C3H9O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.13466099999994 AuxInfo=1/0/N:7,8,4,5,3,2;6,1/E:(1,2)(3,4);/CRV:6.1;2.1/rA:17S1S1POOCCCHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.1842253 0.9931597 0.8017171 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= 3081 NPrTT= 14053 LenC2= 2870 LenP2D= 8848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.77D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1406.67704657328 -1406.53611237971 0.140934193562 -1406.82306441718 -0.286952037466 -1406.85215209520 -0.029087678020 -1406.93910225678 -0.086950161578 -1406.94641834217 -0.007316085390 -1406.94826720159 -0.001848859421 -1406.94834758213 -0.000080380545 -1406.94835850417 -0.000010922032 -1406.94825246482 0.000106039350 -1406.94825293968 -0.000000474860 -1406.94825272896 0.000000210721 -1406.94825306676 -0.000000337809 -1406.94825308523 -0.000000018463 -1406.94825308627 -0.000000001040 -1406.94825308658 -0.000000000317 -1406.94825308657 0.000000000014 -1406.94825308659 -0.000000000020 -1406.94825309 18 1.402442404290e+03 -4.675861192138e+03 1.195762569998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29167197. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29150869. 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= 7503 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= 6.42D-15 1.85D-09 XBig12= 3.65D+02 9.02D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.42D-15 1.85D-09 XBig12= 1.77D+02 3.00D+00. 51 vectors produced by pass 2 Test12= 6.42D-15 1.85D-09 XBig12= 1.22D+00 2.95D-01. 51 vectors produced by pass 3 Test12= 6.42D-15 1.85D-09 XBig12= 6.24D-04 3.79D-03. 31 vectors produced by pass 4 Test12= 6.42D-15 1.85D-09 XBig12= 1.31D-07 6.80D-05. 5 vectors produced by pass 5 Test12= 6.42D-15 1.85D-09 XBig12= 1.48D-11 6.31D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.85D-09 XBig12= 1.70D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.180 -0.284 89.787 -8.298 0.129 85.491 299.774 -1.241 133.194 -33.134 0.579 196.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.900S 2017-04-27T15:58:19.000+02:00 -88.10530 -88.06990 -76.49761 -18.80657 -18.80646 -9.95830 -9.95814 -9.93101 -7.70534 -7.67042 -6.46839 -5.72869 -5.72431 -5.71441 -5.69684 -5.68333 -5.68261 -4.68517 -4.68442 -4.68364 -0.97075 -0.93966 -0.72829 -0.69165 -0.64955 -0.62982 -0.59402 -0.52391 -0.45969 -0.43536 -0.42166 -0.41146 -0.40540 -0.39144 -0.38987 -0.38697 -0.35123 -0.32452 -0.31571 -0.29514 -0.25651 -0.25447 -0.23140 -0.21783 -0.21612 -0.10664 -0.04103 -0.03283 -0.01720 0.01567 0.06926 0.07809 0.09370 0.11470 0.12356 0.14916 0.15241 0.16682 0.16888 0.17295 0.18292 0.21655 0.22323 0.23721 0.24428 0.25352 0.26616 0.28399 0.30336 0.31065 0.40810 0.43341 0.46578 0.47995 0.49938 0.54919 0.55431 0.58166 0.58665 0.59690 0.63268 0.65307 0.72166 0.73954 0.74671 0.79182 0.83738 0.83830 0.87590 0.89696 0.95898 0.97345 1.01166 1.03527 1.05627 1.06186 1.08355 1.09220 1.10898 1.14958 1.50960 1.58876 4.59373 4.61254 4.71468 5.10612 5.11069 5.11940 5.13470 5.16319 5.21377 6.21542 7.27072 7.31192 22.47182 22.48523 22.52810 41.40946 41.47293 166.57678 191.45672 191.53535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P O O C C C H H H H H H H H H 0.020697 -0.234768 0.618607 -0.458052 -0.457938 -0.813516 -0.482553 -0.482417 0.285555 0.259202 0.286407 0.248483 0.232604 0.248289 0.232530 0.248657 0.248214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S P O O C C C 0.020697 -0.234768 0.618607 -0.458052 -0.457938 0.017648 0.246823 0.246985 0.00000 9.24520023e-01 -1.14557133e-02 -4.45355719e-01 1.31179951e+02 -2.84381339e-01 8.97873957e+01 -8.29831951e+00 1.28997278e-01 8.54907210e+01 -32.9828 -14.9743 -0.0016 -0.0015 0.0018 9.9250 25.8026 38.4737 51.5645 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 20.9821 35.4925 51.5586 81.4600 101.5758 107.9925 117.6147 141.7876 147.8820 197.6187 207.7194 279.0385 342.9326 364.1568 374.6609 533.0135 634.8220 658.7906 685.8119 952.9869 970.1034 983.8217 984.2538 1109.0442 1112.7148 1122.0276 1131.1672 1340.9575 1420.1050 1423.1737 1435.2168 1451.1105 1452.0343 1460.4342 1468.7099 1470.9761 2978.4157 2979.1505 3021.5113 3078.6106 3079.2304 3130.8580 3131.1768 3143.3699 3158.3558 3.8530 1.0318 2.8036 3.2549 1.3499 1.3625 2.0524 3.0821 4.9608 5.6970 6.1755 8.7280 4.7829 5.4170 14.2067 17.7591 7.4434 11.6497 12.5847 10.4590 1.2200 1.2116 8.5727 1.2468 1.2485 1.2980 1.3094 1.1212 1.1190 1.1175 1.0518 1.0492 1.0483 1.0551 1.0525 1.0530 1.0306 1.0307 1.0282 1.1048 1.1048 1.1022 1.1022 1.1035 1.1060 0.0010 0.0008 0.0044 0.0127 0.0082 0.0094 0.0167 0.0365 0.0639 0.1311 0.1570 0.4004 0.3314 0.4232 1.1750 2.9727 1.7674 2.9789 3.4874 5.5964 0.6765 0.6909 4.8931 0.9035 0.9108 0.9628 0.9871 1.1879 1.3295 1.3336 1.2765 1.3016 1.3023 1.3259 1.3377 1.3424 5.3866 5.3898 5.5306 6.1693 6.1720 6.3654 6.3671 6.4241 6.5004 0.1024 0.1763 8.1623 1.4913 1.1106 1.3010 1.4080 3.9783 11.2440 2.7001 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