Gaussian 09 GINC-KIMIK2124 CBGUSER 000078377 EM64L-G09RevD.01 13-Jun-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-812.inp" -scrdir="/scratch/" chk=000078377.chk nprocshared=8 mem=31GB #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 000078377 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 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 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 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 14 19 4 4 13 7 9 10 8 11 12 8 20 21 15 22 16 23 17 24 18 25 15 16 17 18 26 27 28 29 30 31 32 1.3608 1.4268 1.2541 1.2541 1.42 1.4544 1.3948 1.3949 1.4735 1.3854 1.3855 1.3542 1.0866 1.0867 1.3949 1.086 1.3948 1.0875 1.3948 1.0852 1.3949 1.0868 1.3949 1.395 1.3949 1.3949 1.087 1.087 1.0867 1.0847 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 3 7 7 9 8 8 11 5 5 8 6 6 7 5 5 15 5 5 16 6 6 17 6 6 18 4 4 15 1 1 17 9 9 13 10 10 13 11 11 14 12 12 14 1 1 1 30 30 31 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 3 13 13 9 10 10 11 12 12 8 20 20 7 21 21 15 22 22 16 23 23 17 24 24 18 25 25 15 16 16 17 18 18 13 26 26 13 27 27 14 28 28 14 29 29 30 31 32 31 32 32 117.0818 122.544 118.7305 118.7255 119.987 120.0117 120.0013 119.352 119.2726 121.3754 125.2147 114.3231 120.4525 125.1927 114.0956 120.7035 119.9944 122.6628 117.3283 120.0063 121.0498 118.9438 119.3056 123.2168 117.4624 119.313 121.5201 119.1668 120.0023 120.007 119.9907 119.9837 120.0278 119.9885 120.0094 117.9753 122.0148 119.998 117.9591 122.043 120.0148 119.6944 120.2901 120.0026 116.1782 123.8192 111.5572 107.1733 111.5504 106.973 112.2665 106.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 11 11 12 12 8 8 12 12 8 8 11 11 5 5 20 20 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 4 4 16 16 4 4 15 15 1 1 18 18 1 1 17 17 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 18 30 31 32 15 16 15 16 8 20 8 20 15 22 15 22 16 23 16 23 7 21 7 21 17 24 17 24 18 25 18 25 6 21 6 21 13 26 13 26 13 27 13 27 14 28 14 28 14 29 14 29 9 26 9 26 10 27 10 27 11 28 11 28 12 29 12 29 179.9978 -0.0084 -63.2194 179.9975 63.226 -0.0034 179.9999 179.9614 -0.0354 -19.9949 161.1399 159.947 -18.9183 179.9526 -1.4699 0.0107 178.5882 -179.9433 -0.0471 -0.0014 179.8947 -19.9983 161.0397 159.9837 -18.9784 179.9917 -1.464 0.0101 178.5544 -179.9837 -0.0847 -0.0021 179.8969 179.0656 -2.0364 -2.134 176.7641 -0.0164 179.7046 -178.6685 1.0526 -0.0021 179.9706 -179.9005 0.0722 -0.0189 179.6906 -178.6464 1.0631 0.003 179.9705 -179.8985 0.0691 -179.9839 0.3067 0.0128 -179.6966 179.9932 0.0216 -0.0036 -179.9751 -179.9863 0.306 0.0199 -179.6879 179.9943 0.0293 -0.0119 -179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 7902 LenP2D= 25780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00581 0.01338 0.01422 0.01894 0.01910 0.01947 0.01992 0.02062 0.02120 0.02125 0.02154 0.02156 0.02156 0.02156 0.02157 0.02159 0.02162 0.02164 0.02176 0.02184 0.02186 0.02212 0.02222 0.02254 0.02611 0.09746 0.10096 0.10726 0.13718 0.15644 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16016 0.16053 0.16152 0.16340 0.21764 0.21998 0.22069 0.22346 0.23003 0.23075 0.23957 0.24294 0.24610 0.25000 0.25008 0.25119 0.25191 0.26028 0.30500 0.34208 0.34268 0.34275 0.34949 0.35116 0.35158 0.35166 0.35195 0.35207 0.35280 0.35292 0.35354 0.35739 0.35834 0.37729 0.39740 0.42154 0.42276 0.42464 0.42661 0.43613 0.45655 0.46469 0.46477 0.46566 0.46632 0.46962 0.48088 0.51604 0.54557 0.55466 0.81724 0.82547 RFO step: Lambda=-2.53127739D-08. 1 2 0.00093603 0.00000064 0.00000023 0.00000003 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 R33 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 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 2.63976 2.77291 2.44821 2.44782 2.78339 2.76786 2.70456 2.70172 2.76681 2.70438 2.69030 2.59834 2.07609 2.07808 2.64846 2.06825 2.65199 2.07159 2.64444 2.06935 2.66246 2.07329 2.67656 2.67152 2.68780 2.67952 2.06590 2.06557 2.06767 2.06695 2.09165 2.07746 2.09173 2.05683 2.15951 2.06171 2.06196 2.15724 2.07109 2.05485 2.15768 2.07661 2.04890 2.20610 2.00534 2.07174 2.21712 1.99981 2.06626 2.11716 2.09488 2.07115 2.12463 2.07622 2.08234 2.11694 2.09587 2.07037 2.13106 2.07674 2.07539 2.08164 2.08318 2.11836 2.01070 2.17985 2.09264 2.07931 2.12581 2.07807 2.07206 2.12889 2.08223 2.09683 2.12054 2.06582 2.08000 2.08755 2.11563 1.94004 1.83337 1.94055 1.91624 1.91610 1.91600 3.13707 -0.00441 -1.06728 -3.13872 1.07306 -0.00040 3.14111 3.14103 -0.00065 -0.00245 3.14034 3.13858 -0.00181 3.14023 -0.00123 -0.00080 3.14092 -3.14026 0.00104 0.00081 -3.14108 -0.00060 -3.14140 3.14081 0.00000 3.14143 0.00003 0.00002 -3.14138 -3.14131 0.00005 0.00011 3.14146 -3.14022 0.00056 0.00014 3.14092 0.00014 -3.14130 -3.14159 0.00017 -0.00013 3.14135 -3.14143 0.00005 -0.00025 -3.14154 3.14115 -0.00014 0.00000 -3.14153 -3.14135 0.00030 -3.14110 0.00033 0.00058 -3.14117 3.14110 -0.00038 -0.00058 3.14113 -3.14113 0.00017 0.00036 -3.14153 3.14124 -0.00041 -0.00024 3.14130 0.00002 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00011 0.00011 0.00016 0.00011 0.00016 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00063 -0.00053 -0.00064 -0.00055 -0.00010 -0.00024 -0.00008 -0.00022 0.00010 0.00008 0.00009 0.00007 -0.00010 -0.00020 -0.00015 -0.00025 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00015 0.00009 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00008 0.00006 0.00012 -0.00002 0.00001 -0.00006 -0.00003 0.00001 0.00002 -0.00006 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00009 -0.00007 -0.00001 0.00011 -0.00006 -0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00004 0.00003 -0.00001 0.00010 -0.00003 -0.00003 -0.00008 0.00001 0.00008 0.00012 -0.00016 -0.00015 -0.00018 -0.00017 0.00044 0.00024 0.00034 0.00015 -0.00007 -0.00004 0.00002 0.00006 0.00009 0.00006 0.00000 -0.00003 -0.00085 -0.00125 -0.00071 -0.00111 -0.00018 -0.00023 -0.00031 -0.00036 0.00021 0.00005 0.00034 0.00018 -0.00037 0.00005 -0.00017 0.00025 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00008 0.00002 0.00013 0.00008 -0.00014 -0.00002 0.00003 0.00014 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00015 0.00014 0.00019 -0.00006 -0.00018 -0.00011 -0.00022 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00008 0.00000 -0.00008 -0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00007 0.00007 -0.00002 -0.00004 0.00007 -0.00003 -0.00002 0.00004 -0.00003 0.00011 -0.00007 -0.00004 0.00010 -0.00006 -0.00003 0.00007 -0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00010 0.00013 0.00012 -0.00023 -0.00023 -0.00028 -0.00028 0.00055 0.00040 0.00046 0.00031 -0.00007 -0.00005 0.00003 0.00004 0.00008 0.00006 -0.00001 -0.00002 -0.00147 -0.00178 -0.00135 -0.00166 -0.00027 -0.00047 -0.00040 -0.00059 0.00032 0.00013 0.00043 0.00025 -0.00047 -0.00016 -0.00032 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00003 0.00028 0.00016 -0.00016 -0.00007 0.00003 0.00011 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00012 0.00023 0.00020 0.00031 -0.00007 -0.00016 -0.00016 -0.00025 2.63980 2.77289 2.44820 2.44781 2.78342 2.76780 2.70457 2.70172 2.76679 2.70441 2.69030 2.59838 2.07608 2.07808 2.64842 2.06824 2.65197 2.07158 2.64440 2.06933 2.66243 2.07329 2.67656 2.67152 2.68779 2.67950 2.06590 2.06556 2.06767 2.06694 2.09165 2.07746 2.09173 2.05683 2.15949 2.06172 2.06198 2.15724 2.07106 2.05488 2.15771 2.07658 2.04890 2.20615 2.00532 2.07171 2.21719 1.99981 2.06618 2.11714 2.09483 2.07121 2.12462 2.07616 2.08240 2.11694 2.09584 2.07041 2.13106 2.07668 2.07545 2.08162 2.08314 2.11843 2.01067 2.17983 2.09269 2.07927 2.12592 2.07799 2.07202 2.12899 2.08217 2.09681 2.12061 2.06577 2.07998 2.08760 2.11561 1.94002 1.83336 1.94060 1.91623 1.91610 1.91599 3.13707 -0.00450 -1.06718 -3.13859 1.07318 -0.00063 3.14088 3.14075 -0.00093 -0.00190 3.14074 3.13904 -0.00150 3.14016 -0.00128 -0.00078 3.14096 -3.14018 0.00111 0.00080 -3.14110 -0.00207 3.14000 3.13946 -0.00166 3.14115 -0.00044 -0.00038 3.14122 -3.14099 0.00018 0.00054 -3.14148 -3.14069 0.00041 -0.00018 3.14091 0.00011 -3.14128 3.14156 0.00017 -0.00014 3.14134 -3.14143 0.00006 -0.00016 -3.14156 3.14143 0.00003 -0.00016 3.14158 -3.14133 0.00041 -3.14109 0.00031 0.00059 -3.14120 3.14111 -0.00038 -0.00057 3.14113 -3.14101 0.00039 0.00056 -3.14122 3.14117 -0.00057 -0.00040 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004827 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.990492e-08 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 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 14 19 4 4 13 7 9 10 8 11 12 8 20 21 15 22 16 23 17 24 18 25 15 16 17 18 26 27 28 29 30 31 32 1.3969 1.4674 1.2955 1.2953 1.4729 1.4647 1.4312 1.4297 1.4641 1.4311 1.4236 1.375 1.0986 1.0997 1.4015 1.0945 1.4034 1.0962 1.3994 1.0951 1.4089 1.0971 1.4164 1.4137 1.4223 1.4179 1.0932 1.0931 1.0942 1.0938 1.1069 1.0993 1.1069 -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 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 14 2 2 3 7 7 9 8 8 11 5 5 8 6 6 7 5 5 15 5 5 16 6 6 17 6 6 18 4 4 15 1 1 17 9 9 13 10 10 13 11 11 14 12 12 14 1 1 1 30 30 31 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 3 13 13 9 10 10 11 12 12 8 20 20 7 21 21 15 22 22 16 23 23 17 24 24 18 25 25 15 16 16 17 18 18 13 26 26 13 27 27 14 28 28 14 29 29 30 31 32 31 32 32 117.8478 123.7307 118.1276 118.1418 123.6009 118.6649 117.7342 123.6258 118.981 117.3933 126.4005 114.8977 118.7018 127.0314 114.5804 118.3881 121.3043 120.0276 118.6681 121.7323 118.9586 119.3091 121.2915 120.0848 118.6237 122.1007 118.9885 118.9109 119.2695 119.3574 121.3731 115.2044 124.896 119.8996 119.1354 121.8001 119.0644 118.7206 121.9763 119.3031 120.1397 121.4977 118.3626 119.1753 119.608 121.2168 111.1562 105.0442 111.1853 109.7927 109.7845 109.7786 -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 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 19 19 14 14 14 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 11 11 12 12 8 8 12 12 8 8 11 11 5 5 20 20 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 4 4 16 16 4 4 15 15 1 1 18 18 1 1 17 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 18 30 31 32 15 16 15 16 8 20 8 20 15 22 15 22 16 23 16 23 7 21 7 21 17 24 17 24 18 25 18 25 6 21 6 21 13 26 13 26 13 27 13 27 14 28 14 28 14 29 14 29 9 26 9 26 10 27 10 27 11 28 11 28 12 29 12 179.7409 -0.2529 -61.1506 -179.8354 61.4816 -0.0229 179.9724 179.9676 -0.0372 -0.1402 179.9284 179.8276 -0.1038 179.922 -0.0705 -0.0461 179.9615 -179.9235 0.0598 0.0462 -179.9706 -0.0342 180.011 179.955 0.0002 179.9905 0.0017 0.0012 180.0124 -179.9838 0.0027 0.0061 -180.0074 -179.9211 0.0322 0.008 179.9612 0.0078 -179.983 180.0003 0.0096 -0.0076 179.9859 -179.9909 0.0027 -0.0145 -179.9968 179.9744 -0.0078 0.0001 180.0036 -179.9864 0.0171 -179.9719 0.0191 0.033 -179.976 179.9719 -0.0218 -0.033 179.9733 -179.9733 0.0095 0.0208 -179.9964 179.9799 -0.0236 -0.0136 -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|-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 0 242.16539999999986 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.655972 0.000000 12.839901 2.199489 0.000000 12.100394 1.254106 1.254117 0.000000 7.917789 4.936712 4.936749 4.209887 0.000000 4.131485 8.528679 8.794417 7.995110 3.870045 0.000000 6.480958 6.362733 6.362868 5.664249 1.454363 2.510986 0.000000 5.605008 7.057892 7.374836 6.539041 2.494048 1.473523 1.354168 0.000000 8.543734 4.116712 4.718205 3.714428 1.394818 4.423390 2.467480 2.961462 0.000000 8.840121 4.718113 4.116657 3.714352 1.394903 4.962243 2.467862 3.714259 2.415984 0.000000 3.658299 9.255382 9.286808 8.603611 4.404969 1.385354 2.962093 2.468138 5.209776 5.270793 0.000000 3.658559 9.314381 9.767858 8.896280 4.944919 1.385521 3.713774 2.467282 5.269568 6.105413 2.416104 0.000000 10.687191 2.302461 2.302412 1.420023 2.789864 6.591741 4.244226 5.145179 2.416181 2.416037 7.185906 7.532256 0.000000 1.360785 11.296236 11.500768 10.746066 6.573160 2.770701 5.145453 4.244223 7.185210 7.533268 2.416196 2.416057 9.334819 0.000000 9.937663 2.722521 3.567318 2.437871 2.415913 5.814020 3.746599 4.346971 1.394916 2.789637 6.577058 6.626429 1.394917 8.578631 0.000000 10.193544 3.567470 2.722574 2.438007 2.416046 6.233775 3.746867 4.890966 2.789880 1.394819 6.625475 7.308665 1.395008 8.872142 2.416033 0.000000 2.386397 10.642158 10.670940 9.997472 5.795498 2.399247 4.347550 3.746934 6.576798 6.627794 1.394831 2.789641 8.579247 1.394944 7.953694 7.995880 0.000000 2.386912 10.693569 11.092139 10.250459 6.215852 2.399505 4.890786 3.746484 6.624347 7.309071 2.789893 1.394857 8.871405 1.394928 7.994643 8.570525 2.415960 0.000000 1.426796 13.387593 13.717607 12.915605 8.807566 4.947284 7.414714 6.382466 9.297967 9.812277 4.793352 4.103745 11.521747 2.378092 10.678983 11.129590 3.670691 2.709125 0.000000 6.297728 7.024196 6.724658 6.191793 2.144205 2.767351 1.086583 2.122718 3.385089 2.633357 2.702321 4.093578 4.795356 5.035075 4.544990 4.016559 4.022827 5.063402 7.374784 0.000000 6.129144 6.701993 7.317027 6.357729 2.759616 2.158596 2.125397 1.086662 2.706200 4.098284 3.383512 2.628574 5.039257 4.791316 4.026497 5.068042 4.542199 4.011742 6.714067 3.090009 0.000000 8.121085 4.736910 5.656455 4.561634 2.181701 4.084286 2.729888 2.714350 1.085968 3.417160 5.031208 4.739334 3.381400 6.778850 2.125088 3.874832 6.326208 6.096774 8.770761 3.764117 2.145775 0.000000 8.641166 5.671691 4.761112 4.579977 2.166410 5.045591 2.703201 4.021009 3.408495 1.087523 5.115507 6.256339 3.394384 7.395480 3.877027 2.143930 6.392161 7.337078 9.692920 2.428604 4.624494 4.332304 0.000000 4.510159 8.916866 8.771110 8.179074 4.064793 2.178079 2.713090 2.728360 5.029330 4.739235 1.085208 3.415743 6.778164 3.381679 6.324835 6.096700 2.125876 3.874161 5.747227 2.141470 3.761523 5.032475 4.473506 0.000000 4.529716 8.995718 9.629659 8.690281 5.025958 2.162255 4.016072 2.698188 5.109749 6.251636 3.406540 1.086829 7.389647 3.395281 6.386160 7.331827 3.876387 2.145799 4.717207 4.616183 2.419235 4.468960 6.547191 4.327992 0.000000 10.504491 2.454936 3.945027 2.698904 3.386952 6.419828 4.599422 4.981714 2.133086 3.876188 7.287252 7.089187 2.176051 9.154453 1.087046 3.414318 8.632303 8.465863 11.155519 5.479678 4.462999 2.403463 4.963680 7.121066 6.724756 0.000000 10.935146 3.945644 2.455581 2.699539 3.386890 7.090958 4.599497 5.816284 3.876367 2.132773 7.365479 8.203761 2.176374 9.642912 3.414430 1.086986 8.701847 9.421958 11.918955 4.680507 6.075177 4.961588 2.430766 6.754983 8.275343 4.336182 0.000000 2.634107 11.299916 11.188141 10.591179 6.427055 3.383776 5.006631 4.617553 7.310110 7.118641 2.151336 3.876333 9.181910 2.157773 8.656602 8.495507 1.086711 3.402745 4.051574 4.487461 5.491748 7.142457 6.759628 2.433759 4.963090 9.386000 9.118217 0.000000 2.693878 11.333845 11.849030 10.964724 7.052103 3.357131 5.797519 4.577887 7.338821 8.184217 3.872841 2.111188 9.616994 2.192402 8.673847 9.399867 3.423018 1.084685 2.409179 6.057131 4.648912 6.727893 8.263966 4.957584 2.403176 9.059054 10.275757 4.333736 0.000000 2.093767 13.299568 13.605526 12.820467 8.770165 4.996199 7.411928 6.368398 9.267616 9.743509 5.013839 4.032632 11.441438 2.718428 10.624698 11.042173 4.032980 2.718313 1.095304 7.410394 6.649919 8.771238 9.618756 6.008441 4.511667 11.108244 11.815032 4.530884 2.228081 0.000000 2.038953 14.441121 14.726951 13.947319 9.808826 5.958991 8.395426 7.412746 10.340667 10.774507 5.664876 5.183420 12.546090 3.273000 11.727094 12.111303 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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|32 H 1S|2S 1.13221 0.85946 0.94042 0.87984 1.01139 1.18020 1.28047 0.16933 0.33549 0.44041 1.13266 0.85891 0.98394 0.91974 1.31819 0.96175 1.04491 0.41506 0.22112 0.35535 1.13266 0.85891 0.98389 0.92024 1.21021 1.07207 1.04248 0.35514 0.28240 0.35387 1.15952 0.83051 0.89769 0.57938 1.02830 0.96410 0.98109 0.17202 0.07161 0.28212 1.17435 0.81381 0.76516 0.38658 0.93509 0.91994 0.76582 -0.13680 -0.30228 0.13879 1.17428 0.81389 0.75660 0.37686 0.91629 0.91374 0.81718 -0.13449 -0.26925 0.11477 1.17431 0.81391 0.74984 0.54022 0.91561 0.94681 0.77945 0.02225 0.14557 0.25276 1.17439 0.81386 0.75556 0.55212 0.92303 0.94691 0.74209 0.03372 0.13069 0.24434 1.17432 0.81396 0.75043 0.55707 0.93245 0.92081 0.78816 0.09838 0.12725 0.22346 1.17433 0.81400 0.75072 0.55360 0.92666 0.92904 0.78389 0.07599 0.16359 0.22949 1.17433 0.81397 0.75271 0.54115 0.93399 0.91309 0.79233 0.10210 0.13906 0.21442 1.17434 0.81395 0.75057 0.56107 0.93256 0.91826 0.78560 0.11590 0.16848 0.21956 1.17426 0.81396 0.76857 0.30830 0.80320 0.95395 0.87248 -0.06001 -0.17540 0.17660 1.17439 0.81397 0.78021 0.25963 0.78458 0.94707 0.83743 -0.04061 -0.04948 0.14336 1.17435 0.81397 0.75391 0.55718 0.93425 0.93646 0.75890 0.10184 0.15858 0.20624 1.17435 0.81398 0.75401 0.56096 0.94862 0.92208 0.75914 0.12287 0.12392 0.20487 1.17430 0.81405 0.74832 0.53860 0.92707 0.91459 0.80712 0.05873 0.17164 0.22758 1.17426 0.81405 0.74594 0.52855 0.93897 0.90657 0.81956 0.07314 0.13419 0.26005 1.17427 0.81430 0.74891 0.68083 0.88811 0.83449 0.94645 0.18478 0.12446 0.16862 0.52191 0.24640 0.52282 0.25009 0.51984 0.23497 0.51809 0.23194 0.52058 0.23621 0.51984 0.23745 0.51145 0.20256 0.51123 0.20170 0.51521 0.22858 0.51966 0.22538 0.51622 0.25732 0.51584 0.22966 0.51628 0.25746 -8.9061 -0.7354 -0.5313 8.9522 -140.5137 -100.0450 -112.5869 15.2452 5.0076 1.8956 -22.7985 17.6702 5.1283 15.2452 5.0076 1.8956 -551.2780 11.0174 1.2366 -8.1698 -48.5876 -32.1279 16.2389 0.6305 -0.1906 -11.1805 -13616.6138 -644.6884 -206.7877 650.4749 263.7562 -8.2847 -2.1267 -10.3742 -2.7066 -2176.9143 -2077.5080 -146.8621 72.4131 -18.7276 -14.5831 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 0 242.16539999999986 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.959096 0.000000 13.116483 2.284738 0.000000 12.378572 1.295538 1.295333 0.000000 8.087437 5.047645 5.051231 4.307662 0.000000 4.250068 8.709041 8.960212 8.154561 3.909396 0.000000 6.643515 6.493067 6.474012 5.771280 1.464686 2.541480 0.000000 5.714093 7.245028 7.558970 6.710633 2.534975 1.464134 1.374981 0.000000 8.785516 4.178621 4.805464 3.773753 1.431192 4.537239 2.552208 3.073851 0.000000 9.027708 4.799794 4.180882 3.770903 1.429686 5.027987 2.489633 3.791418 2.448827 0.000000 3.676771 9.563254 9.504627 8.854656 4.550643 1.431097 3.086145 2.551932 5.487039 5.370559 0.000000 3.752009 9.494278 10.008420 9.093718 5.018638 1.423645 3.792379 2.488036 5.345439 6.265354 2.439176 0.000000 10.910066 2.376355 2.376360 1.472906 2.834760 6.694426 4.298462 5.259466 2.429664 2.423791 7.382430 7.672549 0.000000 1.396902 11.564816 11.761728 10.999187 6.719916 2.856849 5.289286 4.320078 7.389855 7.710758 2.445409 2.437892 9.533387 0.000000 10.186241 2.777716 3.655376 2.493091 2.469191 5.937100 3.829436 4.473136 1.401503 2.825541 6.847887 6.728331 1.416372 8.790876 0.000000 10.400356 3.653697 2.778393 2.491928 2.474667 6.326495 3.792539 5.001302 2.834772 1.403372 6.757730 7.488753 1.413709 9.067419 2.467702 0.000000 2.380448 10.947992 10.899577 10.253203 5.947763 2.467105 4.483081 3.826915 6.842242 6.753433 1.399377 2.813762 8.780740 1.422324 8.217324 8.146198 0.000000 2.495633 10.898449 11.355710 10.473021 6.327698 2.478626 5.011665 3.798249 6.740478 7.501148 2.831844 1.408911 9.039204 1.417938 8.128878 8.777707 2.458495 0.000000 1.467361 13.775772 14.126101 13.301958 9.074981 5.166077 7.677733 6.591935 9.604924 10.131284 4.896945 4.304212 11.850578 2.453461 11.000693 11.469391 3.728849 2.896656 0.000000 6.461792 7.152337 6.802200 6.282591 2.169597 2.791922 1.098617 2.132708 3.490568 2.625705 2.785211 4.193991 4.837695 5.194434 4.638787 4.028157 4.145198 5.216070 7.643847 0.000000 6.242381 6.875722 7.520369 6.531053 2.775064 2.166207 2.130170 1.099675 2.758522 4.183712 3.488476 2.622850 5.151541 4.855523 4.119425 5.194054 4.633310 4.031055 6.922455 3.100274 0.000000 8.352684 4.820437 5.766356 4.643746 2.194054 4.184393 2.802716 2.797547 1.094468 3.448087 5.344778 4.730955 3.416592 6.960978 2.152627 3.929160 6.616236 6.139591 9.034963 3.876868 2.119296 0.000000 8.781308 5.770296 4.837126 4.651774 2.182525 5.067819 2.682928 4.057828 3.442863 1.096237 5.109704 6.417401 3.417900 7.536286 3.921775 2.162724 6.431824 7.530982 9.987766 2.346478 4.689001 4.357840 0.000000 4.530901 9.250899 8.946878 8.423214 4.208423 2.195066 2.813496 2.803999 5.358380 4.766396 1.095052 3.440109 6.968839 3.429477 6.637719 6.169713 2.150719 3.926743 5.847707 2.149474 3.878069 5.437655 4.325932 0.000000 4.650713 9.105679 9.862651 8.849217 5.054121 2.178166 4.058821 2.684033 5.078496 6.412279 3.436018 1.097137 7.490541 3.428256 6.397911 7.511546 3.910894 2.164102 4.958837 4.697873 2.345300 4.285281 6.741744 4.353493 0.000000 10.829114 2.428458 3.974295 2.687832 3.469287 6.614010 4.732749 5.171036 2.184979 3.918349 7.649741 7.233709 2.169258 9.433535 1.093229 3.446394 8.985059 8.642403 11.537537 5.623510 4.617877 2.502838 5.014568 7.542566 6.752132 0.000000 11.176443 3.977562 2.434089 2.691163 3.474023 7.216337 4.677188 5.957008 3.927469 2.188354 7.503708 8.440644 2.169316 9.878265 3.448367 1.093054 8.866491 9.688824 12.308522 4.722347 6.233785 5.021719 2.519013 6.805442 8.528084 4.331755 0.000000 2.554779 11.671015 11.441877 10.892831 6.626909 3.466327 5.179219 4.728420 7.647736 7.261870 2.180685 3.907620 9.429603 2.167670 8.990483 8.665234 1.094163 3.438282 4.019719 4.640932 5.617418 7.524186 6.789471 2.495788 5.004701 9.819773 9.288074 0.000000 2.791906 11.545668 12.160580 11.215085 7.187019 3.460355 5.944145 4.656790 7.446915 8.426415 3.925522 2.168901 9.811944 2.194201 8.806121 9.657650 3.458145 1.093782 2.599023 6.240503 4.690069 6.732234 8.527333 5.020475 2.479735 9.217528 10.605804 4.349888 0.000000 2.133219 13.654464 14.104817 13.237695 9.080722 5.217769 7.729204 6.582087 9.517586 10.193070 5.127367 4.230912 11.804807 2.776313 10.897233 11.499089 4.096672 2.883383 1.106853 7.785441 6.811525 8.890331 10.118149 6.119496 4.753628 11.379624 12.371631 4.515634 2.395798 0.000000 2.049179 14.805083 15.082433 14.294574 10.035224 6.140618 8.613020 7.587882 10.628134 11.033947 5.711662 5.367526 12.834929 3.325724 12.027618 12.393108 4.429089 3.967047 1.099346 8.492519 7.974736 10.092051 10.820971 6.579766 6.053993 12.592603 13.195787 4.477556 3.693165 1.804925 0.000000 2.133614 13.661787 14.113753 13.245691 9.087218 5.222542 7.735296 6.587249 9.523172 10.200795 5.132703 4.234068 11.812347 2.779104 10.903480 11.507251 4.101237 2.885047 1.106897 7.792033 6.816073 8.894495 10.126314 6.125459 4.756034 11.385272 12.380473 4.520206 2.394093 1.811006 1.804805 0.000000 2.0015117 0.0962955 0.0919307 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 7801 LenP2D= 25394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -858.205582748246 -858.295609366920 -0.090026618675 -852.374358971463 5.921250395457 -858.367261082957 -5.992902111493 -858.143811745939 0.223449337018 -858.573899609521 -0.430087863583 -858.594730733806 -0.020831124285 -858.598075008814 -0.003344275008 -858.598736329887 -0.000661321073 -858.598828092085 -0.000091762198 -858.598954633056 -0.000126540971 -858.598996044430 -0.000041411374 -858.599014885584 -0.000018841154 -858.599017331058 -0.000002445473 -858.598996179003 0.000021152055 -858.598996293459 -0.000000114456 -858.598996323565 -0.000000030107 -858.598996406690 -0.000000083124 -858.598996418214 -0.000000011524 -858.598996420909 -0.000000002695 -858.598996420981 -0.000000000071 -858.598996420993 -0.000000000013 -858.598996421 22 8.558692304206e+02 -4.451575030999e+03 1.512611600873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50394470e+00 -2.89322506e-01 -2.09044779e-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 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017204001 0.026841813 0.010663673 0.015208328 -0.049994116 0.015132907 0.028669966 0.043446011 -0.015563718 -0.005198196 0.001157488 0.000221910 -0.029732120 -0.001052940 0.000390683 0.052768685 -0.005791952 -0.001434505 0.007803686 0.007291091 0.000717094 -0.018138964 -0.003914619 0.000263575 0.018217487 -0.015360156 0.003349464 0.012942118 0.009078337 -0.001119568 -0.023875836 0.019712875 0.006822374 -0.014249967 -0.009249071 -0.001627460 -0.019059203 0.003722670 -0.000540650 0.001184702 -0.012516728 -0.005875380 -0.008465126 -0.018382788 0.005662613 -0.001280651 0.019960159 -0.006414008 0.002422506 0.018155129 0.007205191 0.011133050 -0.020889560 -0.008552007 -0.021039530 -0.003741468 -0.002303153 -0.005447068 0.006727584 -0.002002575 0.005636343 -0.007062475 -0.002574287 -0.005871186 -0.001133823 0.001447858 -0.003753464 0.003799162 -0.001076159 0.006197596 0.001494660 0.001351769 0.004400879 -0.004175867 -0.001577909 0.007543778 -0.001576970 0.000348310 0.007649596 -0.000552192 -0.000345166 -0.005073439 0.003420881 0.001594536 -0.006859849 -0.000841396 -0.000725188 0.003462079 -0.005372782 -0.006282153 -0.003162929 0.005154237 0.002016919 0.003170731 -0.008353194 0.000825007 0.052768685 0.013315657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.623239717521 -858.623262271650 -0.000022554129 -858.623262074321 0.000000197329 -858.623262369808 -0.000000295488 -858.623262361995 0.000000007813 -858.623262416840 -0.000000054846 -858.623262418627 -0.000000001787 -858.623262418663 -0.000000000035 -858.623262418697 -0.000000000035 -858.623262419 9 8.545068963848e+02 -4.400596916566e+03 1.488007882433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.13234 0.85935 0.94661 0.90011 0.98121 1.14630 1.30053 0.17826 0.33674 0.47461 1.13276 0.85884 0.99002 0.93085 1.31255 0.92771 1.04653 0.42629 0.21895 0.37765 1.13276 0.85884 0.99000 0.93122 1.20933 1.03093 1.04645 0.37059 0.27421 0.37734 1.15966 0.83048 0.89383 0.64554 1.00379 0.94118 0.96433 0.17305 0.04822 0.31588 1.17442 0.81388 0.76226 0.42657 0.92101 0.91953 0.74351 -0.13252 -0.37641 0.20200 1.17434 0.81395 0.75437 0.41736 0.90849 0.91228 0.78990 -0.13592 -0.36426 0.21040 1.17434 0.81393 0.74756 0.56036 0.90696 0.93798 0.77601 0.01624 0.15729 0.25314 1.17440 0.81388 0.75382 0.56206 0.91879 0.94167 0.74072 0.01674 0.14577 0.24282 1.17436 0.81401 0.74898 0.57385 0.92540 0.92737 0.76527 0.09753 0.10673 0.24136 1.17438 0.81402 0.75074 0.57114 0.92008 0.93212 0.76078 0.07847 0.14138 0.25057 1.17438 0.81401 0.75196 0.55924 0.92727 0.92947 0.75335 0.10260 0.11593 0.23897 1.17440 0.81397 0.75153 0.57806 0.92094 0.93300 0.74927 0.10095 0.13907 0.24590 1.17438 0.81400 0.76692 0.36766 0.77575 0.95258 0.84818 -0.07375 -0.21858 0.22471 1.17449 0.81400 0.77847 0.32317 0.76680 0.95715 0.79818 -0.04596 -0.08473 0.19750 1.17438 0.81400 0.75385 0.56719 0.92651 0.94735 0.73982 0.09521 0.13792 0.21876 1.17438 0.81400 0.75340 0.57646 0.94363 0.93193 0.73896 0.12064 0.10908 0.21490 1.17435 0.81406 0.74943 0.55435 0.92061 0.92766 0.77830 0.05423 0.14362 0.24357 1.17431 0.81409 0.74426 0.54422 0.92659 0.91252 0.80107 0.07043 0.09898 0.28105 1.17435 0.81431 0.74894 0.68966 0.85101 0.81791 0.96632 0.16203 0.12672 0.18503 0.51756 0.25936 0.51805 0.26418 0.51690 0.25247 0.51480 0.24756 0.51733 0.25456 0.51560 0.25565 0.50704 0.20951 0.50704 0.20814 0.51090 0.23445 0.51504 0.24006 0.51131 0.26306 0.51244 0.23698 0.51131 0.26314 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 32 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.256067 -0.222157 -0.221670 0.024047 0.545758 0.519094 -0.343828 -0.310667 -0.374843 -0.393667 -0.367180 -0.407094 0.368154 0.320928 -0.374999 -0.377380 -0.360165 -0.367522 -0.536274 0.223081 0.217773 0.230625 0.237639 0.228107 0.228745 0.283447 0.284813 0.254645 0.244900 0.225632 0.250579 0.225546 0.00000 -3.84961599e+00 -3.63906663e-01 -6.85163394e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7847 -0.9250 -0.1742 9.8299 -138.3526 -98.8216 -115.6206 15.6459 0.9967 1.1701 -20.7543 18.7767 1.9777 15.6459 0.9967 1.1701 -637.8107 10.3024 8.9295 -15.7738 -57.8647 -8.4177 19.0515 -0.7678 2.9107 -3.1298 -14094.0909 -707.4959 -133.0183 691.5979 -28.3622 -10.6705 -12.3981 -82.6187 -21.0459 -2283.6804 -2202.4785 -165.5766 6.1379 -24.7364 -11.4853 0 -858.6232624 6.672E-9 1.398E-5 -15.430341,13.9599945,1.4703465,11.6323279,0.7410306,0.8699426 C01 [X(C15H13N1O3)] -3.849616 -0.3639067 -0.0685163 @ -0.000001451 0.000031404 -0.000005033 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0.000002203 0.000006389 -0.000000071 0.000006774 0.000001918 0.000008905 0.000001070 0.000000995 -0.000002744 -0.000000286 -0.000003358 0.000006613 -0.000002222 242.16539999999986 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078377 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1958.inp" -scrdir="/scratch/" chk=000078377-Freq.chk nprocshared=8 mem=31GB #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 000078377 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 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 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| 0.000055 0.000017 0.019500 0.005436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.924145e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.4588931413 216 508 216 67 67 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 32 32 32 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 0 242.16539999999986 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.959096 0.000000 13.116484 2.284738 0.000000 12.378572 1.295538 1.295333 0.000000 8.087437 5.047644 5.051231 4.307662 0.000000 4.250068 8.709040 8.960211 8.154560 3.909395 0.000000 6.643515 6.493067 6.474012 5.771279 1.464686 2.541479 0.000000 5.714093 7.245028 7.558970 6.710632 2.534975 1.464133 1.374980 0.000000 8.785516 4.178621 4.805464 3.773753 1.431192 4.537239 2.552208 3.073851 0.000000 9.027708 4.799794 4.180882 3.770903 1.429687 5.027987 2.489633 3.791419 2.448828 0.000000 3.676771 9.563253 9.504627 8.854656 4.550643 1.431097 3.086145 2.551932 5.487039 5.370559 0.000000 3.752009 9.494277 10.008420 9.093717 5.018638 1.423646 3.792379 2.488036 5.345439 6.265354 2.439175 0.000000 10.910066 2.376355 2.376360 1.472906 2.834760 6.694425 4.298462 5.259466 2.429664 2.423792 7.382430 7.672549 0.000000 1.396902 11.564816 11.761728 10.999187 6.719916 2.856850 5.289287 4.320078 7.389855 7.710759 2.445409 2.437891 9.533387 0.000000 10.186240 2.777716 3.655376 2.493092 2.469191 5.937099 3.829436 4.473136 1.401503 2.825542 6.847886 6.728331 1.416372 8.790876 0.000000 10.400356 3.653698 2.778393 2.491928 2.474667 6.326495 3.792539 5.001302 2.834772 1.403372 6.757730 7.488753 1.413710 9.067420 2.467703 0.000000 2.380449 10.947991 10.899577 10.253203 5.947763 2.467106 4.483081 3.826915 6.842242 6.753432 1.399376 2.813762 8.780740 1.422325 8.217324 8.146198 0.000000 2.495633 10.898448 11.355709 10.473020 6.327697 2.478626 5.011664 3.798249 6.740477 7.501148 2.831844 1.408911 9.039203 1.417938 8.128877 8.777707 2.458495 0.000000 1.467361 13.775772 14.126101 13.301958 9.074980 5.166077 7.677733 6.591935 9.604924 10.131284 4.896945 4.304212 11.850577 2.453460 11.000692 11.469390 3.728850 2.896656 0.000000 6.461792 7.152336 6.802200 6.282591 2.169597 2.791922 1.098617 2.132708 3.490568 2.625705 2.785212 4.193991 4.837694 5.194435 4.638787 4.028157 4.145198 5.216070 7.643847 0.000000 6.242382 6.875722 7.520368 6.531052 2.775064 2.166207 2.130169 1.099675 2.758522 4.183712 3.488476 2.622850 5.151541 4.855523 4.119424 5.194054 4.633311 4.031055 6.922455 3.100274 0.000000 8.352685 4.820436 5.766356 4.643746 2.194054 4.184393 2.802716 2.797547 1.094468 3.448088 5.344778 4.730955 3.416592 6.960979 2.152627 3.929160 6.616237 6.139591 9.034963 3.876868 2.119296 0.000000 8.781309 5.770295 4.837126 4.651774 2.182526 5.067818 2.682929 4.057828 3.442863 1.096237 5.109705 6.417401 3.417900 7.536287 3.921775 2.162723 6.431824 7.530982 9.987766 2.346479 4.689001 4.357840 0.000000 4.530901 9.250899 8.946879 8.423214 4.208423 2.195066 2.813497 2.803999 5.358381 4.766396 1.095052 3.440108 6.968839 3.429477 6.637719 6.169713 2.150719 3.926742 5.847706 2.149475 3.878070 5.437656 4.325933 0.000000 4.650713 9.105679 9.862651 8.849217 5.054121 2.178167 4.058821 2.684033 5.078497 6.412279 3.436018 1.097138 7.490541 3.428256 6.397911 7.511546 3.910895 2.164102 4.958837 4.697874 2.345301 4.285282 6.741745 4.353494 0.000000 10.829115 2.428457 3.974295 2.687831 3.469286 6.614010 4.732749 5.171036 2.184979 3.918349 7.649742 7.233709 2.169257 9.433536 1.093229 3.446394 8.985059 8.642403 11.537537 5.623510 4.617877 2.502838 5.014568 7.542566 6.752133 0.000000 11.176443 3.977562 2.434089 2.691163 3.474023 7.216336 4.677188 5.957008 3.927469 2.188354 7.503708 8.440644 2.169316 9.878265 3.448367 1.093053 8.866491 9.688823 12.308522 4.722346 6.233784 5.021719 2.519012 6.805442 8.528085 4.331755 0.000000 2.554779 11.671015 11.441876 10.892830 6.626908 3.466327 5.179219 4.728419 7.647736 7.261869 2.180685 3.907619 9.429603 2.167671 8.990483 8.665233 1.094163 3.438282 4.019718 4.640932 5.617418 7.524186 6.789472 2.495788 5.004701 9.819773 9.288074 0.000000 2.791906 11.545667 12.160579 11.215084 7.187018 3.460355 5.944145 4.656790 7.446915 8.426415 3.925522 2.168901 9.811943 2.194200 8.806120 9.657649 3.458145 1.093782 2.599023 6.240503 4.690069 6.732234 8.527334 5.020475 2.479734 9.217528 10.605804 4.349888 0.000000 2.133219 13.654464 14.104817 13.237695 9.080722 5.217770 7.729204 6.582087 9.517586 10.193070 5.127366 4.230912 11.804807 2.776313 10.897233 11.499089 4.096673 2.883384 1.106853 7.785441 6.811525 8.890331 10.118149 6.119496 4.753627 11.379624 12.371631 4.515634 2.395798 0.000000 2.049179 14.805083 15.082433 14.294573 10.035223 6.140618 8.613020 7.587882 10.628134 11.033946 5.711662 5.367526 12.834929 3.325723 12.027617 12.393108 4.429089 3.967047 1.099345 8.492519 7.974737 10.092051 10.820972 6.579765 6.053992 12.592602 13.195787 4.477557 3.693165 1.804925 0.000000 2.133614 13.661787 14.113753 13.245691 9.087218 5.222542 7.735296 6.587249 9.523172 10.200795 5.132702 4.234068 11.812346 2.779103 10.903480 11.507251 4.101238 2.885047 1.106898 7.792033 6.816073 8.894496 10.126315 6.125459 4.756034 11.385272 12.380473 4.520206 2.394094 1.811007 1.804804 0.000000 C15H13NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,7,8,9,10,11,12,15,16,17,18,5,6,13,14,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;;;s5;s6s7;s5;s5;s6;s6;s4;s1;s9s13;s10s13;s11s14;s12s14;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0015117 0.0962956 0.0919307 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= 9870 NPrTT= 51159 LenC2= 7801 LenP2D= 25394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -858.230271750351 -858.316738099444 -0.086466349093 -852.427793926889 5.888944172556 -858.348473209001 -5.920679282113 -857.992845190488 0.355628018513 -858.601638247720 -0.608793057231 -858.617924369867 -0.016286122147 -858.622434708108 -0.004510338242 -858.623044938174 -0.000610230066 -858.623136662122 -0.000091723948 -858.623216769971 -0.000080107849 -858.623234098526 -0.000017328554 -858.623247872828 -0.000013774302 -858.623252916135 -0.000005043307 -858.623258244451 -0.000005328317 -858.623258245524 -0.000000001072 -858.623258478704 -0.000000233181 -858.623258583751 -0.000000105047 -858.623258622261 -0.000000038510 -858.623258629068 -0.000000006807 -858.623258629385 -0.000000000317 -858.623258629441 -0.000000000056 -858.623258629452 -0.000000000011 -858.623258629 23 8.545069134525e+02 -4.400596958509e+03 1.488007893286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753469. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 3.78D+03 5.64D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 6.41D+02 6.66D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 2.52D+00 1.80D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 1.95D-03 7.43D-03. 81 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 4.21D-07 8.17D-05. 19 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 6.99D-11 1.84D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.10D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.651 -7.492 174.544 -0.068 0.053 73.549 1251.151 -27.077 439.516 -0.417 0.273 108.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1365.600S 2017-06-13T11:19:23.000+02:00 -18.81324 -18.78693 -18.78688 -14.19804 -9.98573 -9.96803 -9.96691 -9.94577 -9.93363 -9.93342 -9.93256 -9.93007 -9.92965 -9.92911 -9.92840 -9.92641 -9.92616 -9.92405 -9.92246 -1.09458 -0.98900 -0.93905 -0.81403 -0.79913 -0.75807 -0.72774 -0.70316 -0.70151 -0.68816 -0.65866 -0.62619 -0.58123 -0.57282 -0.56650 -0.53900 -0.51950 -0.49806 -0.48844 -0.46256 -0.45755 -0.45596 -0.43562 -0.43190 -0.43007 -0.42004 -0.41668 -0.40864 -0.39865 -0.39570 -0.38669 -0.36450 -0.36215 -0.36010 -0.35411 -0.33389 -0.32984 -0.31679 -0.31619 -0.29694 -0.28351 -0.25846 -0.24992 -0.24823 -0.24534 -0.24043 -0.22601 -0.19510 -0.13138 -0.08761 -0.05996 -0.05671 -0.02941 0.01407 0.02678 0.06079 0.07409 0.07551 0.07747 0.08583 0.09853 0.10081 0.10582 0.12682 0.13441 0.13498 0.14485 0.14793 0.15367 0.15559 0.16262 0.17105 0.17522 0.18604 0.19599 0.19843 0.21214 0.21587 0.22091 0.23632 0.24289 0.25866 0.26340 0.26477 0.27346 0.27727 0.28129 0.28493 0.29105 0.29716 0.31026 0.31112 0.31623 0.32434 0.33471 0.33560 0.33565 0.34083 0.34738 0.35316 0.36589 0.36842 0.37135 0.37840 0.38199 0.38682 0.39083 0.39984 0.40607 0.40965 0.41221 0.42216 0.42529 0.44085 0.45318 0.46073 0.46960 0.47559 0.48189 0.48842 0.51908 0.53056 0.54085 0.54520 0.55556 0.56743 0.57761 0.58968 0.60909 0.62075 0.63508 0.65330 0.66203 0.67818 0.68462 0.70455 0.71131 0.72320 0.74311 0.74509 0.76386 0.76963 0.82055 0.84294 0.85152 0.86157 0.89533 0.89650 0.90533 0.92546 0.94049 0.95192 0.97147 0.99763 1.02068 1.02687 1.03004 1.03327 1.04599 1.05712 1.06430 1.09145 1.12865 1.14665 1.19475 1.21364 1.24058 1.26060 1.31399 1.33385 1.34050 1.38309 1.43240 1.46250 1.49288 1.54991 1.74944 1.76418 22.23308 22.37498 22.48408 22.49612 22.51631 22.55186 22.55430 22.57835 22.59948 22.68204 22.70875 22.71873 22.74352 22.75836 22.78299 31.35612 41.46093 41.53683 41.56472 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 32 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.256074 -0.222159 -0.221673 0.024051 0.545766 0.519111 -0.343860 -0.310695 -0.374825 -0.393692 -0.367172 -0.407116 0.368161 0.320981 -0.375012 -0.377372 -0.360175 -0.367578 -0.536275 0.223102 0.217794 0.230620 0.237649 0.228102 0.228754 0.283455 0.284804 0.254647 0.244919 0.225637 0.250579 0.225543 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 19 O O O N C C C C C C C C C C C C C C C -0.256074 -0.222159 -0.221673 0.024051 0.545766 0.519111 -0.120758 -0.092901 -0.144205 -0.156042 -0.139069 -0.178362 0.368161 0.320981 -0.091557 -0.092567 -0.105527 -0.122659 0.165485 0.00000 3.85168129e+00 -3.48106747e-01 9.27908761e-04 5.73651381e+02 -7.49168570e+00 1.74543939e+02 -6.83209574e-02 5.28777332e-02 7.35492289e+01 -4.7715 -3.3389 -0.0008 -0.0005 0.0004 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