Gaussian 09 GINC-KIMIK2076 CBGUSER 000113080 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.31759999999986 0 1 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2987.inp" -scrdir="/scratch/" chk=000113080.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113080 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 4 5 6 11 12 13 12 18 8 10 12 9 19 20 11 21 22 13 14 23 24 15 16 25 17 26 17 27 28 29 30 31 1.5111 1.455 1.4906 1.8106 1.7735 1.7399 1.6917 1.7422 1.4848 1.4403 1.3471 1.5382 1.1124 1.1493 1.52 1.1161 1.1074 1.4121 1.4046 1.1045 1.1015 1.3935 1.393 1.0913 1.3947 1.0906 1.4085 1.0931 1.0918 1.1366 1.1295 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 6 12 12 8 8 10 7 7 7 9 9 19 8 8 8 11 11 21 7 7 13 1 1 1 9 9 23 2 2 3 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 29 29 30 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 11 6 11 11 13 18 10 12 12 9 19 20 19 20 20 11 21 22 21 22 22 13 14 14 9 23 24 23 24 24 3 7 7 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 116.0011 108.2648 102.5189 117.2165 106.8433 104.2606 91.8613 113.0985 119.972 126.7066 113.2781 111.1641 109.2978 111.1771 111.3029 110.2679 103.3824 110.9128 110.2366 110.4005 109.0702 110.0772 106.0208 112.9589 126.6471 120.3924 109.5037 109.4877 110.0523 110.5141 112.3878 104.79 111.9342 111.6813 136.3638 110.2091 128.3124 121.4781 117.9018 121.1494 120.9487 117.9298 121.1082 120.962 121.396 119.418 119.1859 120.9016 119.7862 119.3122 115.8446 118.3792 109.5029 101.1143 105.5845 105.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 5 5 5 6 6 6 13 13 12 12 18 18 12 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 14 14 7 7 13 13 2 2 10 10 10 10 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 13 13 12 12 18 18 18 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 23 24 9 23 24 9 23 24 3 7 10 15 2 7 29 30 31 9 19 20 9 19 20 13 14 13 14 2 3 2 3 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 15 2 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 64.4803 -174.2074 -59.5349 -173.0798 -51.7676 62.9049 -48.3301 72.9822 -172.3454 -179.0137 -0.3901 -0.2848 179.9447 -175.1617 6.6919 74.0797 -46.2599 -166.6952 81.9144 -41.338 -154.8312 -95.5218 141.2257 27.7325 -178.9608 1.5055 -1.1981 179.2682 178.5368 -3.3136 0.9544 179.104 173.9987 53.0916 -63.7118 -63.9055 175.1875 58.3841 50.225 -70.6821 172.5145 -67.5251 171.7843 55.1109 54.0685 -66.6221 176.7044 169.9974 49.3069 -67.3666 0.8644 -179.3468 -179.5694 0.2195 179.3436 -0.7823 -0.1586 179.7155 179.6125 -0.3271 -0.1349 179.9254 0.0243 179.9816 -179.8501 0.1072 -0.0016 -179.9465 179.9382 -0.0067 0.0568 -179.998 -179.9006 0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 186 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 31 31 31 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= 10731 NPrTT= 52417 LenC2= 9332 LenP2D= 29031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00463 0.00494 0.00896 0.00973 0.01264 0.01421 0.01714 0.01789 0.01886 0.02040 0.02080 0.02083 0.02113 0.02123 0.02146 0.02169 0.03746 0.04370 0.04556 0.04967 0.05281 0.05514 0.07668 0.08181 0.08262 0.09193 0.09687 0.10170 0.10567 0.11014 0.11686 0.12500 0.12934 0.14787 0.15996 0.16000 0.16001 0.16018 0.17107 0.17803 0.21020 0.22001 0.22100 0.22631 0.23481 0.23976 0.24677 0.24736 0.25009 0.25139 0.25430 0.26616 0.27528 0.27842 0.28771 0.29342 0.29467 0.29802 0.30738 0.31794 0.32404 0.32686 0.33080 0.33208 0.33295 0.33589 0.33888 0.34421 0.34467 0.34611 0.34718 0.34765 0.38696 0.39194 0.39827 0.42170 0.43510 0.44019 0.45428 0.46210 0.46615 0.48576 0.54160 0.56439 0.85018 2.26429 RFO step: Lambda=-4.24954467D-07. 1 2 3 0.00246531 0.00000350 0.00000000 0.00000209 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.16420 3.07559 3.15919 3.69223 3.42910 3.42620 3.34351 3.59848 2.82633 2.70179 2.57741 2.93008 2.08900 2.08663 2.89232 2.09251 2.09217 2.67842 2.67106 2.08020 2.08229 2.65660 2.66286 2.06458 2.66906 2.06678 2.68131 2.06784 2.06773 2.09441 2.08221 2.08405 2.02085 1.95468 1.78513 2.02798 1.85995 1.77562 1.56449 1.96416 2.08224 2.20101 1.99993 1.94620 1.86458 1.94467 1.93920 1.91342 1.85334 1.95110 1.91533 1.93065 1.87634 1.90918 1.87907 1.97625 2.21005 2.09638 1.89220 1.81521 1.81923 1.95865 2.01695 1.94375 1.97212 1.95358 2.35350 1.92951 2.22441 2.12926 2.06298 2.11908 2.10110 2.05441 2.11910 2.10968 2.11676 2.07926 2.08717 2.10655 2.08531 2.09132 1.97816 1.95198 1.76297 1.88883 1.93057 1.95044 1.23657 -2.95929 -0.92096 -2.91811 -0.83079 1.20754 -0.78615 1.30117 -2.94368 -3.02182 0.03855 -0.03602 3.10786 -2.77963 0.46832 0.80047 -1.34058 2.86576 1.31878 -0.80313 -2.82018 -1.81950 2.34178 0.32473 -3.13543 0.04042 0.00322 -3.10412 3.10690 -0.14024 -0.03151 3.00454 3.10833 1.02815 -1.04265 -1.09681 3.10619 1.03539 0.94633 -1.13385 3.07854 -1.21709 3.07116 0.81659 0.88599 -1.10894 2.91968 2.92163 0.92670 -1.32787 0.02640 -3.11733 3.13621 -0.00752 3.11109 -0.02256 0.00589 -3.12776 3.14112 -0.00340 0.00206 3.14072 0.00087 -3.13948 3.13461 -0.00574 0.00479 -3.14025 -3.13389 0.00426 -0.00635 3.13870 3.13399 -0.00414 0.00002 -0.00003 -0.00023 0.00014 0.00002 -0.00001 0.00000 0.00018 0.00001 0.00003 -0.00009 -0.00003 -0.00002 0.00003 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00008 -0.00002 -0.00002 -0.00013 0.00008 -0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00006 0.00002 -0.00008 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00003 0.00001 0.00008 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00007 -0.00013 -0.00063 0.00053 0.00005 -0.00002 -0.00004 0.00089 0.00012 0.00009 0.00007 -0.00002 -0.00002 0.00019 0.00009 0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00006 0.00007 -0.00006 -0.00012 0.00001 0.00004 0.00000 -0.00005 -0.00007 0.00016 -0.00008 0.00006 -0.00012 -0.00001 0.00008 -0.00008 0.00006 0.00006 0.00001 0.00007 0.00000 -0.00005 -0.00010 0.00005 0.00001 -0.00006 0.00009 -0.00002 0.00004 -0.00006 -0.00001 -0.00002 0.00005 0.00003 -0.00004 0.00002 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-0.00170 -0.00066 0.00044 0.00047 0.00133 -0.00006 0.00036 0.00093 0.00027 0.00098 0.00108 0.00096 -0.00011 -0.00001 -0.00012 -0.00135 -0.00192 -0.00038 -0.00095 0.00176 0.00315 0.00072 0.00211 0.00029 0.00004 0.00032 0.00004 -0.00020 0.00008 0.00021 -0.00003 0.00024 -0.00163 -0.00142 -0.00139 -0.00135 -0.00114 -0.00111 -0.00174 -0.00152 -0.00150 -0.00014 -0.00017 0.00039 0.00036 0.00029 0.00017 -0.00031 -0.00043 -0.00018 -0.00021 -0.00014 -0.00017 0.00006 -0.00001 0.00018 0.00011 -0.00012 -0.00004 -0.00009 -0.00001 0.00016 0.00008 0.00023 0.00015 3.16454 3.07555 3.15807 3.69297 3.42911 3.42617 3.34352 3.59998 2.82647 2.70189 2.57739 2.92995 2.08895 2.08685 2.89230 2.09256 2.09222 2.67837 2.67106 2.08022 2.08232 2.65659 2.66283 2.06458 2.66903 2.06677 2.68130 2.06783 2.06772 2.09409 2.08240 2.08396 2.02055 1.95496 1.78490 2.02800 1.86010 1.77572 1.56447 1.96377 2.08219 2.20114 1.99985 1.94634 1.86432 1.94472 1.93919 1.91330 1.85354 1.95116 1.91548 1.93072 1.87642 1.90913 1.87873 1.97627 2.21011 2.09632 1.89230 1.81496 1.81933 1.95868 2.01702 1.94366 1.97236 1.95366 2.35329 1.92955 2.22431 2.12932 2.06299 2.11914 2.10102 2.05439 2.11909 2.10971 2.11678 2.07923 2.08717 2.10653 2.08532 2.09134 1.97742 1.95160 1.76280 1.88904 1.93086 1.95124 1.23537 -2.96054 -0.92236 -2.91970 -0.83242 1.20575 -0.78761 1.29967 -2.94534 -3.02352 0.03789 -0.03558 3.10833 -2.77830 0.46826 0.80082 -1.33965 2.86603 1.31976 -0.80205 -2.81921 -1.81960 2.34177 0.32461 -3.13678 0.03851 0.00283 -3.10507 3.10866 -0.13709 -0.03080 3.00664 3.10862 1.02819 -1.04233 -1.09677 3.10599 1.03547 0.94654 -1.13388 3.07878 -1.21873 3.06974 0.81520 0.88464 -1.11008 2.91856 2.91990 0.92518 -1.32937 0.02626 -3.11750 3.13660 -0.00716 3.11139 -0.02239 0.00558 -3.12819 3.14095 -0.00361 0.00192 3.14055 0.00092 -3.13949 3.13479 -0.00563 0.00467 -3.14029 -3.13398 0.00425 -0.00619 3.13878 3.13422 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000037 0.009067 0.002466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.878292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 4 5 6 11 12 13 12 18 8 10 12 9 19 20 11 21 22 13 14 23 24 15 16 25 17 26 17 27 28 29 30 31 1.6744 1.6275 1.6718 1.9538 1.8146 1.8131 1.7693 1.9042 1.4956 1.4297 1.3639 1.5505 1.1055 1.1042 1.5305 1.1073 1.1071 1.4174 1.4135 1.1008 1.1019 1.4058 1.4091 1.0925 1.4124 1.0937 1.4189 1.0943 1.0942 1.1083 1.1019 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 4 4 5 5 6 12 12 8 8 10 7 7 7 9 9 19 8 8 8 11 11 21 7 7 13 1 1 1 9 9 23 2 2 3 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 29 29 30 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 6 11 6 11 11 13 18 10 12 12 9 19 20 19 20 20 11 21 22 21 22 22 13 14 14 9 23 24 23 24 24 3 7 7 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 115.7862 111.9949 102.2805 116.1948 106.5671 101.7355 89.6385 112.5382 119.3036 126.1085 114.5877 111.5089 106.8328 111.4215 111.1078 109.631 106.1883 111.7897 109.7403 110.6178 107.5065 109.3882 107.6629 113.2309 126.6267 120.1137 108.4151 104.0037 104.2344 112.2223 115.5624 111.3685 112.9944 111.9321 134.8455 110.553 127.4494 121.9975 118.2003 121.4142 120.3839 117.7089 121.4153 120.8756 121.2814 119.1327 119.5858 120.6963 119.4797 119.8238 113.3403 111.8404 101.0107 108.222 110.6135 111.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 4 5 5 5 6 6 6 13 13 12 12 18 18 12 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 7 7 14 14 7 7 13 13 2 2 10 10 10 10 25 25 13 13 26 26 14 14 27 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 11 11 11 11 11 12 12 13 13 12 12 18 18 18 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 23 24 9 23 24 9 23 24 3 7 10 15 2 7 29 30 31 9 19 20 9 19 20 13 14 13 14 2 3 2 3 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 15 2 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 70.8504 -169.5551 -52.7673 -167.1954 -47.601 69.1868 -45.0429 74.5516 -168.6607 -173.1373 2.2086 -2.0638 178.0672 -159.261 26.8329 45.8634 -76.8097 164.1961 75.5606 -46.0159 -161.5842 -104.2494 134.174 18.6058 -179.6469 2.316 0.1843 -177.8528 178.0122 -8.035 -1.8056 172.1472 178.0942 58.9086 -59.7395 -62.8428 177.9715 59.3235 54.2209 -64.9648 176.3871 -69.7343 175.9646 46.7873 50.7637 -63.5375 167.2852 167.3972 53.0961 -76.0812 1.5126 -178.6101 179.6916 -0.4311 178.2525 -1.2928 0.3377 -179.2076 179.9731 -0.1949 0.1178 179.9498 0.0496 -179.8789 179.5998 -0.3287 0.2745 -179.9229 -179.5584 0.2442 -0.3638 179.8343 179.5644 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.31759999999986 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674962 0.000000 4.837561 2.871982 0.000000 1.511085 6.157621 4.224585 0.000000 1.455024 8.125955 6.236478 2.515593 0.000000 1.490614 6.235705 4.205080 2.432526 2.514541 0.000000 4.462588 2.593263 2.824010 3.972997 5.858226 4.445514 0.000000 3.201632 4.050455 3.459690 2.754299 4.515005 3.563142 1.484843 0.000000 2.725148 4.823776 4.196205 3.067119 3.931880 2.932300 2.493992 1.538190 0.000000 5.647559 2.592050 4.008181 5.244220 6.974951 5.699085 1.440307 2.532995 3.275215 0.000000 1.810614 6.258817 5.204571 2.597656 2.630993 2.613411 3.832997 2.519039 1.520004 4.663043 0.000000 4.946608 1.773455 1.691683 4.392535 6.397308 4.592963 1.347093 2.531908 3.408554 2.328664 4.712346 0.000000 6.786231 1.739865 4.123598 6.346780 8.172465 6.623271 2.378095 3.762789 4.475333 1.412133 5.935801 2.524422 0.000000 6.015455 3.938113 5.314060 5.720190 7.186231 6.313481 2.542091 3.024822 3.522182 1.404550 4.703050 3.673114 2.444131 0.000000 8.037770 2.824029 5.471961 7.638140 9.385443 7.916111 3.690791 4.970044 5.578770 2.447664 7.019574 3.911062 1.393507 2.850470 0.000000 7.384182 4.494745 6.397078 7.110982 8.528603 7.643911 3.768270 4.413075 4.825469 2.396762 5.996302 4.708684 2.770885 1.393025 2.438619 0.000000 8.283683 4.063863 6.466597 7.954565 9.528796 8.351907 4.215461 5.214752 5.706871 2.784312 7.029315 4.806589 2.389122 2.443061 1.394749 1.408468 0.000000 3.451803 4.444705 1.742202 2.856127 4.738528 2.851314 3.419997 3.276371 3.793527 4.837666 4.321284 2.865231 5.370852 5.914288 6.763399 7.185455 7.550366 0.000000 3.710217 4.653793 4.378179 3.127561 4.826017 4.401034 2.129329 1.112438 2.201558 2.703192 2.823182 3.331650 4.047782 2.749138 5.082537 4.098663 5.084907 4.199112 0.000000 2.691115 4.462632 3.118309 1.829887 4.017537 3.112355 2.181391 1.149253 2.216204 3.462298 2.713745 2.753912 4.536618 4.090466 5.826699 5.466394 6.199238 2.502707 1.774853 0.000000 2.847556 4.593810 3.738814 3.370663 4.121608 2.457791 2.706580 2.190727 1.116075 3.612736 2.159763 3.213362 4.561818 4.146613 5.724534 5.378548 6.055249 3.371523 3.123324 2.627785 0.000000 3.710020 4.954044 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74091 1.22759 0.97415 1.00799 1.17187 0.30011 1.80022 1.79928 1.79935 0.20746 0.20863 0.20771 0.75454 0.74002 0.74461 0.29663 0.42406 0.33798 0.74107 1.22729 0.97858 1.00557 1.10098 0.85563 1.79330 1.79712 1.80611 0.21076 0.21005 0.20878 0.64651 0.69617 0.80920 0.34800 0.41154 0.73592 0.74101 1.22739 0.97711 1.00707 1.10386 0.72506 1.79710 1.79464 1.80643 0.20929 0.21112 0.20888 0.70570 0.65915 0.81195 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0.81410 0.75602 0.53554 0.89695 0.92325 0.79869 -0.02399 0.15408 0.19837 1.17439 0.81413 0.75764 0.52919 0.92511 0.90081 0.79072 0.10158 0.06978 0.16453 1.17411 0.81421 0.72034 0.88718 0.78229 0.97854 1.00830 0.06941 0.26536 0.28870 0.50841 0.25594 0.47114 0.22361 0.50155 0.22734 0.51396 0.25655 0.50462 0.21711 0.50560 0.24370 0.51318 0.21471 0.51324 0.22685 0.51388 0.23882 0.51435 0.23629 0.46597 0.15014 0.47346 0.17906 0.49862 0.21442 -14.4756 4.6917 0.5686 15.2276 -162.2260 -117.2933 -135.2571 8.4179 1.4564 -6.1330 -23.9672 20.9655 3.0017 8.4179 1.4564 -6.1330 -327.6808 206.8467 -49.6621 -13.4529 164.5942 19.9385 -8.3006 84.1028 -19.1430 0.6044 -6744.5923 -2244.2573 -569.5399 631.4138 205.6081 402.4326 186.7315 198.0467 257.8122 -1354.2947 -1180.6063 -521.0463 63.2980 112.3331 225.4555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.31759999999986 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.885912 0.000000 5.074849 2.988578 0.000000 1.674421 6.468532 4.412785 0.000000 1.627533 8.504122 6.651461 2.797057 0.000000 1.671771 6.352680 4.474624 2.774035 2.801034 0.000000 4.613446 2.646100 2.897278 4.239039 6.177232 4.540036 0.000000 3.328210 4.111356 3.497581 2.986677 4.817699 3.670620 1.495630 0.000000 2.837154 4.921919 4.410802 3.321214 4.168756 3.023705 2.518248 1.550530 0.000000 5.745324 2.664671 4.095948 5.480952 7.224382 5.726754 1.429726 2.524716 3.221416 0.000000 1.953843 6.378505 5.434281 2.830706 2.877466 2.817986 3.875826 2.551189 1.530549 4.616086 0.000000 5.139275 1.814601 1.769307 4.658563 6.764003 4.733802 1.363908 2.549794 3.507494 2.350979 4.831714 0.000000 6.917965 1.813069 4.245590 6.611967 8.455298 6.671474 2.377313 3.767959 4.459679 1.417357 5.926057 2.557046 0.000000 6.061056 4.020296 5.396448 5.915014 7.363548 6.305853 2.540332 3.010214 3.407364 1.413464 4.571039 3.702049 2.452967 0.000000 8.162405 2.891925 5.606830 7.906579 9.649222 7.952180 3.702908 4.985056 5.550582 2.469177 6.984914 3.955117 1.405814 2.871608 0.000000 7.435696 4.589315 6.509288 7.319292 8.695576 7.635598 3.782306 4.415345 4.722977 2.421968 5.859169 4.756551 2.790520 1.409124 2.460532 0.000000 8.373169 4.153599 6.601921 8.200016 9.740559 8.363719 4.234752 5.228723 5.641114 2.814004 6.938601 4.861438 2.411994 2.464794 1.412406 1.418890 0.000000 3.577252 4.655149 1.904236 3.044677 5.031228 2.936694 3.601644 3.406114 3.956865 5.010856 4.509651 3.056037 5.576578 6.071478 6.980612 7.370691 7.763003 0.000000 3.844888 4.667157 4.322062 3.313177 5.149300 4.538352 2.101544 1.105451 2.204699 2.677596 2.842452 3.289458 4.015936 2.742703 5.066383 4.102117 5.082749 4.308599 0.000000 2.818864 4.489048 3.072190 2.091466 4.355354 3.223185 2.159278 1.104198 2.184900 3.434541 2.751617 2.725505 4.524259 4.062710 5.827644 5.457881 6.202335 2.595433 1.766887 0.000000 2.868778 4.755098 4.058623 3.577299 4.255150 2.418662 2.764028 2.188623 1.107306 3.603206 2.142041 3.377227 4.608572 4.072156 5.760352 5.321439 6.045698 3.511276 3.113315 2.553391 0.000000 3.825262 5.016129 5.129728 4.365866 4.989068 3.984068 2.783996 2.199738 1.107130 2.966623 2.166417 3.920812 4.200224 2.804284 5.075563 3.968496 4.960700 4.941652 2.552527 3.106256 1.787679 0.000000 2.463770 7.088134 6.265817 3.727246 2.921085 3.073025 4.706535 3.521502 2.197438 5.311437 1.100795 5.643064 6.577860 5.155291 7.549517 6.329633 7.423987 5.280274 3.834866 3.793221 2.528394 2.491477 0.000000 2.467885 6.839359 5.952288 2.892095 3.101645 3.718399 4.216311 2.786690 2.238796 4.847564 1.101900 5.294385 6.235884 4.595844 7.228845 5.851643 7.046867 5.096010 2.644034 2.978068 3.102045 2.685712 1.819302 0.000000 5.462702 4.851460 5.718896 5.382091 6.627000 5.945295 2.844123 2.730658 2.954414 2.191186 3.835516 4.170210 3.452021 1.092530 3.964050 2.176371 3.453418 6.069904 2.233422 3.779763 3.836957 2.336009 4.409768 3.698378 0.000000 9.075233 3.119657 6.054558 8.794082 10.595879 8.748637 4.562335 5.933261 6.517072 3.463520 7.985275 4.551995 2.185248 3.965294 1.093692 3.455343 2.185520 7.589023 6.075479 6.704242 6.622823 6.077077 8.540502 8.273945 5.057719 0.000000 7.913530 5.682321 7.499007 7.863566 9.038094 8.253917 4.690917 5.090179 5.254953 3.414324 6.197897 5.764606 3.884720 2.164336 3.446035 1.094252 2.178021 8.234125 4.629443 6.147707 5.954793 4.399251 6.573929 6.067253 2.494477 4.352988 0.000000 9.420229 5.055146 7.639093 9.269902 10.753707 9.414780 5.328488 6.303737 6.661871 3.908123 7.922297 5.915629 3.407499 3.449556 2.170997 2.180544 1.094195 8.845660 6.108956 7.286630 7.067757 5.913032 8.351122 7.999747 4.348194 2.512173 2.503335 0.000000 2.988064 4.838705 2.554758 3.005302 4.449883 1.992411 3.561685 3.225809 3.330223 4.912619 3.852533 3.243383 5.576639 5.871435 6.951377 7.178075 7.643938 1.108313 4.241496 2.606763 2.679935 4.307825 4.469183 4.619738 5.805986 7.612415 7.994460 8.721120 0.000000 3.141182 5.176531 2.530091 2.173426 4.530547 3.044497 3.708203 3.176273 3.897581 5.131753 4.192628 3.450772 5.879737 6.040805 7.275610 7.394279 7.929553 1.101859 3.879237 2.146266 3.730065 4.944378 5.077475 4.574551 5.891699 7.970915 8.181106 9.021016 1.790584 0.000000 4.312658 5.279100 2.375823 3.809488 5.602068 3.504405 4.614859 4.508169 5.003341 5.997212 5.479061 3.879152 6.422894 7.120089 7.814856 8.388378 8.693458 1.102831 5.396849 3.674773 4.457623 5.986135 6.179311 6.087751 7.160503 8.328896 9.281874 9.762791 1.818030 1.825101 0.000000 0.5434032 0.1905375 0.1487818 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 52417 LenC2= 9251 LenP2D= 28598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1899.43461578398 -1896.54629755720 2.888318226776 -1899.20854801087 -2.662250453665 -1898.89098637751 0.317561633361 -1900.12345593550 -1.232469557995 -1900.13013872649 -0.006682790987 -1900.14146789512 -0.011329168637 -1900.14388944857 -0.002421553448 -1900.14544140765 -0.001551959077 -1900.14548704884 -0.000045641186 -1900.14553130984 -0.000044261003 -1900.14553213142 -0.000000821585 -1900.14581635538 -0.000284223955 -1900.14581671402 -0.000000358640 -1900.14581656476 0.000000149254 -1900.14581699237 -0.000000427607 -1900.14581700341 -0.000000011037 -1900.14581700561 -0.000000002200 -1900.14581700573 -0.000000000121 -1900.14581700578 -0.000000000053 -1900.14581700572 0.000000000063 -1900.14581701 21 1.895867596010e+03 -8.090294962103e+03 2.491099138783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69515778e+00 1.84584601e+00 2.23696004e-01 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 16 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049239500 0.055047521 -0.005524381 -0.021616958 -0.028230831 0.021183332 -0.027304239 -0.037556720 0.018893960 -0.059982025 -0.066191098 -0.099173797 0.167080272 0.026301385 -0.041083696 -0.020362286 -0.050326330 0.138943983 -0.005832397 0.019583596 -0.008728722 0.005839050 -0.020499645 -0.012241982 -0.007578265 0.002013393 0.010140936 0.008930138 -0.001763475 -0.001871345 -0.014411846 0.048709944 0.002696620 -0.005157496 0.016797555 -0.006448684 0.008016633 0.016105998 -0.010305617 0.011627918 -0.004188852 -0.002223699 -0.009527306 -0.005288746 0.005641360 -0.003464594 0.012073574 -0.004238513 -0.006362669 0.010406335 -0.002413946 0.069406726 0.007687844 -0.015078423 -0.003568842 -0.000382367 0.005131613 -0.011025725 0.024651966 0.007768627 0.001199736 0.001009675 -0.005817083 0.000042635 0.000783254 -0.001269121 0.002092711 -0.005705388 0.003530593 0.000766075 -0.006130161 -0.004917675 0.000738405 0.000523670 -0.000620132 -0.002091399 -0.000486831 0.000894664 0.000413511 0.000718036 -0.000430441 -0.001587386 0.000640996 0.000285151 -0.011571539 -0.004425940 -0.006257623 -0.007125454 -0.008000589 0.011388221 -0.008343884 -0.003877769 0.002145820 0.167080272 0.031460660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1900.23830431925 -1900.23835044440 -0.000046125149 -1900.23834897242 0.000001471976 -1900.23835101549 -0.000002043068 -1900.23835123958 -0.000000224084 -1900.23835136135 -0.000000121774 -1900.23835136938 -0.000000008028 -1900.23835136954 -0.000000000167 -1900.23835136968 -0.000000000131 -1900.23835136969 -0.000000000014 -1900.23835136975 -0.000000000058 -1900.23835137 11 1.893762074304e+03 -7.968256847888e+03 2.431717755722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.253184 -88.192344 -88.163478 -18.709373 -18.709034 -18.706843 -14.143863 -10.069891 -10.020744 -10.007828 -9.975504 -9.974931 -9.972986 -9.966425 -9.965979 -9.931197 -9.930937 -9.924980 -7.842775 -7.793596 -7.764142 -5.862160 -5.861815 -5.860037 -5.816146 -5.811169 -5.803888 -5.788096 -5.780305 -5.774662 -0.990918 -0.929894 -0.850201 -0.828181 -0.819803 -0.808988 -0.782724 -0.753039 -0.740502 -0.722677 -0.681174 -0.650721 -0.627495 -0.606109 -0.592480 -0.566805 -0.522335 -0.519556 -0.510190 -0.478139 -0.471635 -0.463147 -0.461276 -0.441362 -0.428832 -0.412451 -0.407459 -0.394975 -0.389971 -0.383906 -0.379415 -0.377917 -0.371179 -0.366159 -0.352859 -0.346438 -0.343898 -0.335248 -0.332164 -0.320949 -0.300981 -0.274694 -0.253923 -0.207535 -0.204144 -0.192584 -0.188711 -0.187341 -0.171025 -0.140007 -0.097825 -0.087301 -0.083378 -0.059540 -0.033643 -0.025215 0.009067 0.017070 0.038143 0.045873 0.052721 0.057749 0.069122 0.079123 0.085615 0.092499 0.099292 0.104639 0.113459 0.122632 0.140667 0.146390 0.152285 0.159096 0.167621 0.174851 0.183239 0.186728 0.201335 0.208503 0.211273 0.222584 0.229193 0.231272 0.238482 0.261322 0.266994 0.279933 0.282640 0.288885 0.293582 0.298837 0.309536 0.313404 0.317841 0.324565 0.329018 0.330583 0.344546 0.354539 0.361337 0.366857 0.367384 0.372786 0.380088 0.388230 0.420841 0.424551 0.435250 0.453243 0.468889 0.469418 0.479732 0.494845 0.520100 0.526992 0.543561 0.548469 0.556968 0.562906 0.565843 0.578027 0.594064 0.618071 0.631618 0.641588 0.662536 0.671973 0.687154 0.710186 0.714238 0.734152 0.746478 0.790228 0.802381 0.822599 0.833830 0.844385 0.860757 0.863490 0.878655 0.886030 0.898010 0.917609 0.926738 0.941558 0.958042 0.960863 0.974855 0.984682 1.025085 1.037430 1.056431 1.091007 1.108633 1.118808 1.129097 1.136142 1.165029 1.194715 1.201510 1.256909 1.277644 1.309279 1.346244 1.419551 1.441273 1.491903 1.531109 1.655035 5.018399 5.034052 5.062799 5.081909 5.101678 5.105915 5.131244 5.154118 5.193471 7.258168 7.335109 7.475965 22.234385 22.360419 22.476174 22.498007 22.513102 22.547716 22.579030 22.591748 22.620560 22.637633 22.717846 31.443607 41.458807 41.480154 41.527068 191.467670 191.582308 191.753968 121.098855 121.095701 121.096089 29.119162 29.120043 29.120178 22.045288 15.956459 15.954186 15.952567 15.956861 15.955087 15.954487 15.955866 15.955830 15.957254 15.954248 15.955231 18.409106 18.392484 18.393248 17.472943 17.475184 17.479531 17.453710 17.460126 17.472216 17.451663 17.464235 17.472295 1.872089 2.560025 1.666634 1.909645 2.819213 2.839803 1.904248 1.605855 1.722923 1.876131 1.729842 1.577027 1.661222 1.654725 1.838336 1.580254 1.852491 2.128399 1.566999 1.565701 1.329433 1.181763 1.420145 1.261359 1.569307 1.214375 1.673052 1.189657 1.268329 1.538736 1.610835 1.450510 1.627458 1.602534 1.632077 1.748460 1.951792 1.840055 1.667821 1.424515 1.362649 1.472492 1.818847 2.208555 2.208036 2.145124 2.283111 2.219773 2.428539 1.918396 1.512861 2.073727 1.750522 2.537042 3.056991 2.597855 2.444925 2.593445 1.765865 1.834072 2.168521 2.559767 2.033573 1.530467 1.325754 1.448364 1.381843 1.715478 1.411415 1.332904 1.312771 1.404053 1.584662 1.109504 1.429143 1.444192 1.460152 1.019667 1.308323 1.419827 1.454435 1.604652 1.611552 1.777217 1.450606 1.573950 1.596640 1.614872 1.414313 1.746366 1.427811 2.065488 1.641724 1.509807 1.869402 1.954851 1.896392 2.039597 1.754795 1.937708 1.740855 1.937956 2.230430 1.868539 1.948193 2.466088 2.039046 2.179707 2.126962 2.209626 2.139597 2.250182 2.001851 2.132441 2.504459 2.446467 2.520842 2.705456 3.367573 2.073850 2.509601 2.334650 2.344588 2.187659 2.380189 2.712804 2.563192 2.527587 2.418843 2.568136 2.676863 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22735 0.97754 1.00613 1.16519 0.49660 1.79667 1.79696 1.79593 0.20853 0.20979 0.20873 0.70023 0.69158 0.68910 0.35442 0.46722 0.36865 0.74112 1.22722 0.97947 1.00526 1.10621 0.87080 1.79340 1.79527 1.80534 0.21091 0.21059 0.20923 0.64384 0.66842 0.79433 0.38600 0.42219 0.74734 0.74109 1.22728 0.97860 1.00658 1.10477 0.79409 1.79503 1.79090 1.80831 0.21044 0.21221 0.20910 0.66774 0.60226 0.82770 0.42663 0.40992 0.84063 1.13279 0.85907 0.96456 1.01036 1.13037 1.13085 1.01720 0.47624 0.48869 0.42673 1.13286 0.85892 0.97692 1.01528 0.85277 1.19527 1.21638 0.31389 0.50859 0.49884 1.13280 0.85905 0.96677 1.01263 1.19738 1.19005 0.88641 0.51168 0.51813 0.34809 1.15926 0.83091 0.83256 0.72513 1.01310 0.98001 1.06788 0.16369 -0.01744 0.30330 1.17433 0.81409 0.73562 0.69960 0.74505 0.98967 0.89805 0.03514 0.22441 0.10929 1.17427 0.81424 0.72327 0.62340 0.85637 0.90548 0.90842 0.05940 0.18532 0.14072 1.17433 0.81400 0.76636 0.24318 0.84200 0.88636 0.86879 -0.16044 -0.19086 0.07886 1.17437 0.81409 0.72006 0.75936 0.85448 0.82540 0.94807 0.10977 0.17315 0.25632 1.17450 0.81411 0.76851 0.68036 0.85054 0.87263 0.81045 0.14102 0.09545 0.25675 1.17434 0.81389 0.73759 0.71772 0.93790 0.83148 0.84043 0.08608 0.04979 0.22332 1.17434 0.81409 0.75288 0.53521 0.94160 0.87992 0.80811 0.14953 0.04167 0.21374 1.17436 0.81410 0.75286 0.54867 0.91972 0.89185 0.80762 0.12875 0.02804 0.19505 1.17441 0.81412 0.75648 0.54632 0.89021 0.92440 0.78927 -0.01611 0.15040 0.19974 1.17442 0.81415 0.75816 0.53999 0.92001 0.89950 0.78111 0.09573 0.07059 0.17415 1.17438 0.81411 0.73741 0.86836 0.67081 0.98132 1.01380 0.07797 0.23917 0.27520 0.51133 0.24955 0.49342 0.19051 0.50142 0.21950 0.51337 0.25552 0.50544 0.21466 0.50553 0.23917 0.51239 0.21376 0.51122 0.22886 0.51279 0.23917 0.51271 0.23750 0.48023 0.16612 0.49083 0.16815 0.50312 0.23156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S S O O O N C C C C C C C C C C C H H H H H H H H H H H H H 1.098309 0.383077 0.346717 -0.636858 -0.569724 -0.622984 -0.058388 -0.425248 -0.390895 0.677418 -0.635054 -0.464319 -0.412530 -0.311085 -0.261023 -0.229257 -0.227808 -0.852526 0.239114 0.316072 0.279081 0.231116 0.279904 0.255308 0.273843 0.259923 0.248037 0.249797 0.353643 0.341018 0.265323 0.00000 -6.25333754e+00 1.84122549e+00 1.80919409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.8944 4.6799 0.4599 16.5754 -167.1228 -115.5398 -136.7407 7.2227 0.4520 -6.9591 -27.3217 24.2613 3.0604 7.2227 0.4520 -6.9591 -375.8161 210.2294 -37.8140 -16.0933 166.1331 24.2197 -12.8116 86.2603 -9.7623 -1.1052 -7190.5367 -2403.0763 -550.6306 574.3282 185.4891 349.8559 131.5355 204.8934 218.6775 -1421.4836 -1236.0720 -552.1850 49.6171 119.3431 220.6807 0 -1900.2383514 6.613E-9 6.328E-5 -20.3130079,18.0376891,2.2753188,5.3699258,0.336062,-5.1739012 C01 [X(C11H13N1O3S3)] -6.2533375 1.8412255 0.1809194 @ 0.000046127 -0.000146812 0.000244879 -0.000029857 0.000004780 -0.000000481 -0.000169394 -0.000010442 0.000051027 -0.000001164 -0.000003005 -0.000020413 -0.000022648 -0.000032961 -0.000008064 0.000069352 0.000088357 -0.000204881 -0.000009238 -0.000062914 0.000028705 0.000040007 0.000027917 -0.000018048 0.000063949 -0.000069299 -0.000059066 -0.000040049 0.000002800 -0.000018491 -0.000179887 0.000121533 0.000008731 0.000031243 0.000065044 -0.000073394 0.000019330 0.000009307 -0.000002272 -0.000007346 -0.000003130 0.000015631 0.000002680 0.000003546 0.000017500 -0.000001612 -0.000010863 0.000013445 0.000001279 -0.000010018 0.000010687 0.000296033 -0.000081092 0.000043595 -0.000018144 0.000009166 0.000023504 0.000021225 -0.000017529 -0.000003190 -0.000018710 0.000009184 0.000021415 -0.000001941 0.000016282 0.000023205 0.000015771 -0.000009228 0.000006736 0.000010578 0.000010234 -0.000002305 -0.000008886 0.000013451 0.000009281 0.000000621 -0.000011565 -0.000001772 0.000000052 0.000000797 0.000013706 -0.000003029 -0.000007363 0.000005927 -0.000068468 0.000026738 -0.000030706 0.000010946 0.000061918 -0.000059914 -0.000048821 0.000005164 -0.000034976 290.31759999999986 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000113080 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13NO3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.31759999999986 0 1 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4001.inp" -scrdir="/scratch/" chk=000113080-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 000113080 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000084 0.078714 0.022564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.5387119760 230 520 230 79 79 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.31759999999986 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.885911 0.000000 5.074848 2.988577 0.000000 1.674421 6.468531 4.412785 0.000000 1.627533 8.504122 6.651461 2.797057 0.000000 1.671771 6.352681 4.474624 2.774036 2.801034 0.000000 4.613446 2.646100 2.897277 4.239039 6.177231 4.540036 0.000000 3.328210 4.111356 3.497581 2.986677 4.817699 3.670620 1.495630 0.000000 2.837154 4.921919 4.410801 3.321214 4.168756 3.023705 2.518248 1.550530 0.000000 5.745323 2.664671 4.095947 5.480951 7.224381 5.726754 1.429726 2.524716 3.221416 0.000000 1.953843 6.378505 5.434280 2.830705 2.877465 2.817986 3.875825 2.551189 1.530549 4.616085 0.000000 5.139275 1.814600 1.769307 4.658563 6.764003 4.733803 1.363907 2.549794 3.507494 2.350979 4.831714 0.000000 6.917964 1.813069 4.245589 6.611967 8.455297 6.671474 2.377312 3.767959 4.459679 1.417356 5.926057 2.557045 0.000000 6.061056 4.020296 5.396447 5.915013 7.363547 6.305853 2.540333 3.010213 3.407364 1.413464 4.571039 3.702048 2.452966 0.000000 8.162404 2.891926 5.606829 7.906579 9.649222 7.952181 3.702908 4.985056 5.550582 2.469178 6.984914 3.955117 1.405815 2.871609 0.000000 7.435695 4.589315 6.509287 7.319292 8.695575 7.635598 3.782306 4.415345 4.722977 2.421968 5.859168 4.756550 2.790520 1.409124 2.460533 0.000000 8.373169 4.153599 6.601920 8.200015 9.740558 8.363720 4.234753 5.228723 5.641114 2.814004 6.938601 4.861437 2.411994 2.464794 1.412407 1.418890 0.000000 3.577252 4.655149 1.904236 3.044677 5.031229 2.936694 3.601644 3.406115 3.956865 5.010856 4.509651 3.056038 5.576578 6.071478 6.980612 7.370691 7.763003 0.000000 3.844888 4.667157 4.322061 3.313177 5.149300 4.538352 2.101544 1.105451 2.204699 2.677596 2.842452 3.289458 4.015935 2.742702 5.066383 4.102117 5.082749 4.308600 0.000000 2.818863 4.489048 3.072190 2.091465 4.355353 3.223185 2.159279 1.104198 2.184899 3.434541 2.751616 2.725505 4.524259 4.062710 5.827644 5.457881 6.202336 2.595433 1.766887 0.000000 2.868778 4.755098 4.058622 3.577298 4.255150 2.418662 2.764029 2.188624 1.107307 3.603207 2.142041 3.377228 4.608572 4.072156 5.760352 5.321440 6.045698 3.511276 3.113315 2.553391 0.000000 3.825262 5.016129 5.129728 4.365865 4.989068 3.984069 2.783997 2.199738 1.107130 2.966623 2.166417 3.920813 4.200224 2.804284 5.075563 3.968495 4.960700 4.941653 2.552527 3.106256 1.787680 0.000000 2.463770 7.088133 6.265817 3.727247 2.921085 3.073026 4.706534 3.521502 2.197438 5.311437 1.100796 5.643064 6.577860 5.155290 7.549517 6.329633 7.423987 5.280275 3.834866 3.793221 2.528394 2.491477 0.000000 2.467885 6.839359 5.952288 2.892094 3.101644 3.718400 4.216311 2.786690 2.238796 4.847564 1.101900 5.294386 6.235884 4.595845 7.228846 5.851643 7.046868 5.096011 2.644034 2.978068 3.102045 2.685712 1.819303 0.000000 5.462702 4.851460 5.718895 5.382091 6.627000 5.945295 2.844123 2.730658 2.954414 2.191186 3.835516 4.170210 3.452021 1.092529 3.964050 2.176371 3.453418 6.069905 2.233422 3.779763 3.836958 2.336009 4.409768 3.698378 0.000000 9.075233 3.119658 6.054558 8.794082 10.595879 8.748638 4.562336 5.933261 6.517073 3.463521 7.985275 4.551995 2.185249 3.965294 1.093692 3.455343 2.185520 7.589024 6.075479 6.704242 6.622824 6.077077 8.540502 8.273945 5.057719 0.000000 7.913530 5.682322 7.499007 7.863566 9.038094 8.253918 4.690918 5.090179 5.254953 3.414324 6.197897 5.764606 3.884720 2.164337 3.446036 1.094252 2.178022 8.234126 4.629443 6.147707 5.954794 4.399251 6.573929 6.067253 2.494477 4.352988 0.000000 9.420228 5.055146 7.639092 9.269901 10.753706 9.414780 5.328488 6.303737 6.661870 3.908123 7.922296 5.915628 3.407499 3.449556 2.170997 2.180544 1.094194 8.845659 6.108956 7.286630 7.067757 5.913031 8.351121 7.999747 4.348194 2.512172 2.503336 0.000000 2.988063 4.838704 2.554758 3.005302 4.449883 1.992411 3.561685 3.225809 3.330223 4.912619 3.852532 3.243383 5.576638 5.871435 6.951377 7.178074 7.643938 1.108313 4.241496 2.606763 2.679934 4.307825 4.469183 4.619738 5.805985 7.612416 7.994460 8.721119 0.000000 3.141182 5.176531 2.530092 2.173425 4.530546 3.044497 3.708203 3.176274 3.897581 5.131752 4.192628 3.450772 5.879737 6.040805 7.275610 7.394278 7.929554 1.101860 3.879237 2.146265 3.730065 4.944378 5.077475 4.574551 5.891699 7.970916 8.181106 9.021015 1.790584 0.000000 4.312658 5.279100 2.375824 3.809489 5.602069 3.504405 4.614858 4.508169 5.003341 5.997212 5.479061 3.879152 6.422894 7.120089 7.814855 8.388378 8.693458 1.102831 5.396849 3.674773 4.457622 5.986136 6.179311 6.087752 7.160503 8.328896 9.281874 9.762790 1.818031 1.825102 0.000000 C11H13NO3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.31759999999986 AuxInfo=1/0/N:18,16,17,9,14,15,8,11,10,13,12,7,4,5,6,3,2,1/E:(13,14,15)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:31SSSO1O1O1NCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s1s9;s2s3s7;s2s10;s10;s13;s14;s15s16;s3;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5434032 0.1905375 0.1487818 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= 10731 NPrTT= 52417 LenC2= 9251 LenP2D= 28598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1899.47792540573 -1894.98132465861 4.496600747124 -1898.72035919265 -3.739034534039 -1894.29429530892 4.426063883729 -1900.16374853150 -5.869453222578 -1900.08359817243 0.080150359062 -1900.18476687890 -0.101168706468 -1900.23684621592 -0.052079337018 -1900.23708102833 -0.000234812409 -1900.23789250020 -0.000811471876 -1900.23797273675 -0.000080236545 -1900.23808629483 -0.000113558085 -1900.23812201965 -0.000035724815 -1900.23812595240 -0.000003932746 -1900.23835764983 -0.000231697436 -1900.23835753674 0.000000113097 -1900.23835752353 0.000000013201 -1900.23835807446 -0.000000550924 -1900.23835817153 -0.000000097075 -1900.23835818081 -0.000000009277 -1900.23835818135 -0.000000000545 -1900.23835818142 -0.000000000068 -1900.23835818143 -0.000000000009 -1900.23835818148 -0.000000000048 -1900.23835818 24 1.893762098299e+03 -7.968257549711e+03 2.431718381254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035360. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 2.37D+03 4.15D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 3.22D+02 4.35D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 3.19D+00 2.02D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 3.86D-03 6.65D-03. 82 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 8.94D-07 9.81D-05. 13 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 5.92D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 6.04D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.103 14.513 230.337 7.201 -4.204 104.951 739.749 15.321 522.927 21.923 -19.969 233.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2387.900S Wed Oct 4 08:17:00 2017 -88.25319 -88.19233 -88.16347 -18.70937 -18.70903 -18.70685 -14.14385 -10.06988 -10.02074 -10.00782 -9.97550 -9.97493 -9.97298 -9.96642 -9.96597 -9.93120 -9.93094 -9.92499 -7.84278 -7.79358 -7.76413 -5.86216 -5.86182 -5.86004 -5.81614 -5.81116 -5.80388 -5.78809 -5.78030 -5.77465 -0.99091 -0.92989 -0.85019 -0.82817 -0.81980 -0.80899 -0.78272 -0.75304 -0.74050 -0.72267 -0.68117 -0.65072 -0.62749 -0.60611 -0.59248 -0.56680 -0.52233 -0.51955 -0.51018 -0.47814 -0.47163 -0.46314 -0.46127 -0.44136 -0.42883 -0.41245 -0.40746 -0.39497 -0.38997 -0.38390 -0.37941 -0.37791 -0.37118 -0.36615 -0.35286 -0.34643 -0.34390 -0.33525 -0.33216 -0.32094 -0.30098 -0.27469 -0.25391 -0.20754 -0.20414 -0.19258 -0.18871 -0.18734 -0.17102 -0.14000 -0.09782 -0.08729 -0.08337 -0.05952 -0.03364 -0.02521 0.00908 0.01707 0.03814 0.04588 0.05272 0.05774 0.06912 0.07913 0.08562 0.09250 0.09929 0.10465 0.11348 0.12264 0.14068 0.14638 0.15230 0.15910 0.16763 0.17485 0.18324 0.18672 0.20135 0.20854 0.21129 0.22260 0.22920 0.23129 0.23852 0.26132 0.26703 0.27994 0.28264 0.28890 0.29359 0.29885 0.30952 0.31343 0.31785 0.32458 0.32905 0.33061 0.34459 0.35458 0.36134 0.36687 0.36739 0.37281 0.38006 0.38823 0.42086 0.42454 0.43525 0.45325 0.46892 0.46938 0.47968 0.49484 0.52008 0.52699 0.54357 0.54846 0.55698 0.56290 0.56586 0.57800 0.59404 0.61807 0.63161 0.64159 0.66254 0.67198 0.68714 0.71018 0.71425 0.73416 0.74649 0.79021 0.80238 0.82258 0.83382 0.84439 0.86078 0.86350 0.87865 0.88603 0.89802 0.91761 0.92680 0.94154 0.95803 0.96087 0.97483 0.98467 1.02510 1.03744 1.05644 1.09102 1.10863 1.11882 1.12910 1.13615 1.16504 1.19474 1.20151 1.25691 1.27767 1.30928 1.34625 1.41956 1.44127 1.49191 1.53113 1.65501 5.01842 5.03407 5.06283 5.08193 5.10168 5.10591 5.13125 5.15414 5.19349 7.25817 7.33513 7.47597 22.23439 22.36043 22.47618 22.49801 22.51310 22.54771 22.57903 22.59175 22.62056 22.63763 22.71785 31.44362 41.45881 41.48015 41.52707 191.46767 191.58232 191.75398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S S O O O N C C C C C C C C C C C H H H H H H H H H H H H H 1.098086 0.383082 0.346743 -0.636763 -0.569711 -0.622922 -0.058409 -0.425057 -0.391169 0.677453 -0.634879 -0.464346 -0.412503 -0.311123 -0.261043 -0.229276 -0.227802 -0.852607 0.239083 0.316062 0.279116 0.231170 0.279907 0.255292 0.273863 0.259910 0.248025 0.249790 0.353661 0.341039 0.265329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O O N C C C C C C C C C C C 1.098086 0.383082 0.346743 -0.636763 -0.569711 -0.622922 -0.058409 0.130088 0.119117 0.677453 -0.099679 -0.464346 -0.412503 -0.037260 -0.001134 0.018749 0.021987 0.107421 0.00000 -6.51067601e+00 -3.66103442e-01 6.53726899e-02 3.45102642e+02 1.45134239e+01 2.30336614e+02 7.20097800e+00 -4.20429867e+00 1.04951326e+02 -2.3016 -0.0026 -0.0002 0.0006 8.0345 11.8288 37.3868 38.4348 74.8535 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 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|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 37.3452 37.9611 74.8444 79.8199 104.8809 115.7248 146.7164 168.8460 184.7848 197.0001 218.6423 236.4546 245.1690 263.5467 274.5050 313.1706 326.5691 351.3061 354.3846 358.8617 374.7104 405.6277 429.0366 446.1455 494.2669 504.8722 539.0048 559.7789 592.4210 596.4702 645.0910 686.5527 704.9064 724.6744 753.4435 761.3801 777.8898 811.3879 846.1824 857.7288 896.0545 903.6945 932.4908 947.4350 992.1833 993.2134 1007.8060 1021.4176 1025.2075 1029.7359 1077.0110 1100.2463 1139.4808 1142.9163 1170.4847 1184.5464 1237.7506 1268.4876 1275.2138 1291.9969 1319.9051 1350.0070 1363.9810 1396.1822 1401.2331 1414.4286 1438.3515 1447.7130 1451.2804 1454.4598 1470.5147 1502.1138 1591.9783 1597.2639 2937.7082 2982.5948 3004.8572 3033.7526 3052.4620 3067.3867 3070.1861 3127.7125 3142.8279 3152.1760 3163.2747 3176.1930 3185.9902 7.1185 4.8686 7.8558 5.6799 6.2984 8.1706 5.1306 5.4737 5.8626 5.5658 3.6206 4.5730 4.5724 1.5176 1.7478 3.3064 4.0193 8.3637 8.2481 10.3099 6.3536 7.2228 3.2048 5.8586 7.5666 5.6427 6.4202 4.4560 5.7913 7.4516 5.5274 5.9760 12.8617 3.4631 2.9368 1.3844 2.7591 2.4142 1.9119 1.3521 5.3768 9.7803 1.2857 1.3695 1.3564 2.2745 1.5928 4.3102 1.3545 2.2091 3.0839 4.0342 1.5138 1.3994 1.2866 1.1247 1.5468 2.0026 1.6420 1.2078 1.2242 1.3387 1.1914 2.7046 8.2377 1.1071 1.0475 1.7295 2.0529 1.4810 1.1564 1.0902 7.0230 6.9382 1.0372 1.0598 1.0608 1.0964 1.0623 1.1011 1.1014 1.1057 1.1099 1.0868 1.0910 1.0957 1.0999 0.0058 0.0041 0.0259 0.0213 0.0408 0.0645 0.0651 0.0919 0.1179 0.1273 0.1020 0.1506 0.1619 0.0621 0.0776 0.1911 0.2526 0.6082 0.6103 0.7823 0.5256 0.7002 0.3476 0.6871 1.0891 0.8474 1.0990 0.8227 1.1975 1.5620 1.3552 1.6596 3.7654 1.0715 0.9823 0.4728 0.9837 0.9364 0.8066 0.5861 2.5436 4.7059 0.6587 0.7243 0.7867 1.3220 0.9532 2.6494 0.8388 1.3801 2.1076 2.8773 1.1581 1.0770 1.0386 0.9298 1.3962 1.8985 1.5732 1.1879 1.2565 1.4375 1.3059 3.1062 9.5296 1.3049 1.2769 2.1357 2.5475 1.8459 1.4733 1.4493 10.4869 10.4292 5.2737 5.5546 5.6433 5.9456 5.8318 6.1040 6.1166 6.3728 6.4593 6.3625 6.4322 6.5129 6.5781 3.2776 2.8335 1.7409 4.8229 1.8287 15.1716 4.7140 0.8003 1.0919 8.2879 0.6918 2.1921 2.4790 1.0368 1.7313 2.3020 7.4814 2.6786 9.5628 40.0462 10.9948 3.3746 6.3369 4.6247 2.0834 2.8426 37.8093 4.9971 3.3262 16.4074 2.7407 8.9582 81.1017 9.4402 33.3965 77.3296 67.1290 1.2977 28.9766 0.5864 51.0704 175.6296 0.8487 1.2080 0.4682 13.2245 7.5200 12.1673 0.9309 1.8875 3.4100 44.1093 9.6887 3.4504 9.8761 5.4464 5.0932 13.0669 13.9918 2.2895 8.5353 59.7109 24.0641 115.1263 24.2040 8.9827 24.2405 29.8078 38.2528 32.6230 55.9143 18.9547 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