Gaussian 09 GINC-KIMIK2064 CBGUSER 000227943 EM64L-G09RevD.01 7-Jan-2018 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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20770.inp" -scrdir="/scratch/" chk=000227943.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 000227943 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 14 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 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 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 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 16 9 31 9 12 6 12 22 6 7 17 18 9 19 8 20 21 10 11 13 23 14 24 16 15 25 15 26 27 28 29 30 1.3794 0.9951 1.2044 1.2174 1.4715 1.4051 1.0163 1.5401 1.534 1.1114 1.111 1.531 1.1384 1.5055 1.1089 1.1119 1.4033 1.403 1.3973 1.0882 1.3976 1.0878 1.5 1.3986 1.089 1.3984 1.0889 1.0878 1.1039 1.0985 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 6 6 6 7 7 17 4 4 4 5 5 9 5 5 5 8 8 20 7 7 10 1 1 2 8 8 13 8 8 14 3 3 4 10 10 15 11 11 15 13 13 14 12 12 12 28 28 29 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 31 12 22 22 7 17 18 17 18 18 5 9 19 9 19 19 8 20 21 20 21 21 10 11 11 2 6 6 13 23 23 14 24 24 4 16 16 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 112.5591 120.7017 116.5304 122.7644 114.153 108.934 108.6059 109.9694 109.5273 105.2643 113.1043 110.0158 108.4425 109.5435 108.5074 107.0283 110.4642 110.1137 110.4202 110.3143 110.4541 104.9471 120.1519 120.2423 119.6048 119.8229 111.5117 128.6536 120.0767 120.0942 119.829 120.0757 120.1076 119.8166 120.3363 124.918 114.7457 120.2306 119.8282 119.9412 120.2309 119.8291 119.9399 119.7808 120.102 120.1171 109.7515 112.502 112.5302 106.8787 106.9202 107.9522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 12 12 12 22 22 22 6 6 22 22 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 19 19 5 5 20 20 21 21 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 3 3 3 4 4 4 10 10 25 25 11 11 26 26 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 2 6 5 9 19 5 9 19 3 16 3 16 4 9 19 4 9 19 4 9 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 10 11 10 11 10 11 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 28 29 30 28 29 30 14 27 14 27 13 27 13 27 -2.1719 178.9716 112.3327 -124.8144 -8.0692 -68.3276 54.5253 171.2705 -0.5111 179.5587 -179.8086 0.2612 57.4542 -65.6605 177.8191 -179.2114 57.674 -58.8464 -65.0589 171.8264 55.306 168.7133 -69.1944 46.2377 45.9408 168.0332 -76.5348 -69.2782 52.8142 168.2462 -37.4049 143.8655 87.5179 -91.2116 -155.0308 26.2396 -89.0847 90.5639 148.941 -31.4104 33.371 -146.9804 179.8632 -0.0506 0.2124 -179.7014 -179.8603 0.0331 -0.2098 179.6836 -0.0749 179.9647 179.8391 -0.1212 0.0698 -179.9703 -179.8239 0.136 0.801 119.6605 -118.1287 -179.2725 -60.413 61.7978 -0.0661 179.9796 179.8942 -0.0601 0.0687 -179.977 -179.8911 0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 8001 NPrTT= 40851 LenC2= 7145 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00066 0.00195 0.00281 0.00328 0.00390 0.00884 0.01537 0.01815 0.01956 0.02032 0.02086 0.02094 0.02106 0.02115 0.02118 0.02184 0.02353 0.03579 0.03819 0.04217 0.04440 0.04692 0.05056 0.05365 0.05545 0.06453 0.06968 0.07683 0.08564 0.09069 0.12026 0.12732 0.14748 0.15774 0.15917 0.15983 0.15984 0.16000 0.16017 0.16134 0.16231 0.16547 0.17544 0.19319 0.20079 0.21596 0.21975 0.22042 0.22604 0.23334 0.24686 0.24890 0.25318 0.26251 0.26886 0.29525 0.30157 0.30831 0.31447 0.32159 0.32477 0.32541 0.32914 0.33022 0.33341 0.33918 0.33999 0.34932 0.34985 0.35012 0.35073 0.35132 0.35316 0.37657 0.41641 0.41717 0.43338 0.45015 0.45100 0.45784 0.45815 0.47549 0.48858 0.49704 0.79905 0.99391 RFO step: Lambda=-3.31312308D-09. 1 2 0.00074192 0.00000059 0.00000056 0.00000001 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 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 D70 D71 D72 2.66149 1.88002 2.35613 2.40088 2.77688 2.61834 1.93004 2.95356 2.93000 2.08912 2.08671 2.87792 2.09503 2.87652 2.09219 2.09340 2.68066 2.68179 2.67139 2.07384 2.66981 2.07400 2.88201 2.67210 2.07123 2.67313 2.07121 2.07078 2.08562 2.08550 2.08560 1.91187 2.10421 2.05802 2.11579 1.98665 1.88607 1.86354 1.92078 1.92467 1.87818 1.97780 1.95185 1.88308 1.91663 1.85278 1.87588 1.94753 1.89642 1.91054 1.92159 1.91381 1.87233 2.11000 2.10512 2.06762 2.12863 1.96664 2.18746 2.10951 2.08346 2.09021 2.10986 2.08386 2.08946 2.12250 2.13964 2.02104 2.09674 2.09208 2.09436 2.09660 2.09247 2.09411 2.08603 2.09859 2.09856 1.90216 1.98215 1.90467 1.90155 1.86935 1.90067 -0.01443 -3.12548 1.37506 -2.73038 -0.67101 -1.87422 0.30352 2.36289 -0.03435 3.10579 -3.06464 0.07549 1.07604 -1.12061 3.13976 -3.06793 1.01860 -1.00422 -1.05188 3.03466 1.01184 -3.07536 -0.95345 1.08613 1.08780 -3.07347 -1.03390 -0.98161 1.14030 -3.10331 -0.14362 3.02973 2.06773 -1.04211 -2.20729 0.96606 -1.63642 1.47256 2.53950 -0.63471 0.48338 -2.69082 3.11062 -0.03320 0.00095 3.14032 -3.11057 0.03312 -0.00081 -3.14031 -0.00065 3.13850 -3.14001 -0.00086 0.00036 -3.13842 3.13985 0.00107 1.01838 -3.14155 -1.01759 -2.12174 0.00152 2.12548 0.00018 3.13961 -3.13897 0.00046 -0.00004 -3.13947 3.13874 -0.00069 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 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0.00004 0.00004 0.00007 0.00004 0.00004 0.00007 0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00016 -0.00012 -0.00020 -0.00016 -0.00021 -0.00017 0.00063 0.00061 0.00063 0.00061 0.00062 0.00061 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00107 0.00104 0.00106 0.00116 0.00113 0.00115 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 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0.00188 0.00186 0.00185 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00004 2.66150 1.88002 2.35613 2.40084 2.77685 2.61836 1.93004 2.95362 2.92999 2.08912 2.08672 2.87789 2.09503 2.87652 2.09218 2.09341 2.68066 2.68179 2.67138 2.07385 2.66981 2.07400 2.88202 2.67211 2.07123 2.67312 2.07121 2.07078 2.08563 2.08550 2.08559 1.91184 2.10419 2.05803 2.11578 1.98664 1.88604 1.86355 1.92081 1.92465 1.87819 1.97778 1.95186 1.88308 1.91659 1.85277 1.87594 1.94750 1.89641 1.91057 1.92160 1.91382 1.87232 2.10998 2.10513 2.06763 2.12862 1.96661 2.18750 2.10951 2.08345 2.09023 2.10986 2.08386 2.08946 2.12251 2.13968 2.02099 2.09674 2.09209 2.09435 2.09660 2.09248 2.09411 2.08604 2.09859 2.09856 1.90217 1.98211 1.90467 1.90155 1.86937 1.90070 -0.01444 -3.12547 1.37538 -2.73013 -0.67068 -1.87406 0.30362 2.36308 -0.03450 3.10547 -3.06464 0.07532 1.07606 -1.12055 3.13977 -3.06790 1.01867 -1.00420 -1.05184 3.03474 1.01187 -3.07549 -0.95359 1.08599 1.08769 -3.07360 -1.03402 -0.98175 1.14015 -3.10345 -0.14364 3.02974 2.06766 -1.04215 -2.20736 0.96602 -1.63586 1.47310 2.54008 -0.63415 0.48396 -2.69026 3.11063 -0.03319 0.00098 3.14034 -3.11056 0.03305 -0.00083 -3.14040 -0.00067 3.13851 -3.14003 -0.00085 0.00037 -3.13845 3.13993 0.00112 1.02008 -3.13987 -1.01591 -2.11986 0.00337 2.12733 0.00019 3.13961 -3.13899 0.00043 -0.00004 -3.13946 3.13877 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003749 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.888256e-09 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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 16 9 31 9 12 6 12 22 6 7 17 18 9 19 8 20 21 10 11 13 23 14 24 16 15 25 15 26 27 28 29 30 1.4084 0.9949 1.2468 1.2705 1.4695 1.3856 1.0213 1.563 1.5505 1.1055 1.1042 1.5229 1.1086 1.5222 1.1071 1.1078 1.4185 1.4191 1.4136 1.0974 1.4128 1.0975 1.5251 1.414 1.096 1.4146 1.096 1.0958 1.1037 1.1036 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 12 6 6 6 7 7 17 4 4 4 5 5 9 5 5 5 8 8 20 7 7 10 1 1 2 8 8 13 8 8 14 3 3 4 10 10 15 11 11 15 13 13 14 12 12 12 28 28 29 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 31 12 22 22 7 17 18 17 18 18 5 9 19 9 19 19 8 20 21 20 21 21 10 11 11 2 6 6 13 23 23 14 24 24 4 16 16 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 109.5421 120.5622 117.9161 121.2259 113.8264 108.0637 106.7729 110.0529 110.2752 107.6117 113.3196 111.8329 107.8923 109.8146 106.1565 107.4801 111.5851 108.6568 109.4657 110.099 109.6534 107.2766 120.894 120.6145 118.4659 121.9616 112.6804 125.3323 120.8663 119.3732 119.7604 120.8862 119.3963 119.7174 121.6105 122.5925 115.7969 120.1343 119.8674 119.9982 120.1264 119.8896 119.9837 119.5209 120.2406 120.2385 108.9857 113.5689 109.1297 108.9509 107.1056 108.9005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 31 31 12 12 12 22 22 22 6 6 22 22 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 19 19 5 5 20 20 21 21 7 7 11 11 7 7 10 10 8 8 23 23 8 8 24 24 3 3 3 4 4 4 10 10 25 25 11 11 26 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 2 6 5 9 19 5 9 19 3 16 3 16 4 9 19 4 9 19 4 9 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 10 11 10 11 10 11 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 28 29 30 28 29 30 14 27 14 27 13 27 13 -0.8266 -179.0771 78.7854 -156.4394 -38.4459 -107.385 17.3902 135.3838 -1.9679 177.9486 -175.5911 4.3255 61.6527 -64.206 179.8948 -175.7797 58.3615 -57.5376 -60.2681 173.8731 57.9739 -176.205 -54.6284 62.2307 62.3265 -176.0969 -59.2378 -56.242 65.3346 -177.8063 -8.2287 173.5908 118.4722 -59.7083 -126.4682 55.3513 -93.7599 84.3716 145.5025 -36.3659 27.6956 -154.1728 178.2253 -1.9021 0.0544 179.927 -178.2224 1.8976 -0.0462 -179.9262 -0.0372 179.8229 -179.9093 -0.0492 0.0207 -179.8183 179.9004 0.0614 58.3487 -179.9973 -58.3035 -121.567 0.087 121.7808 0.0105 179.8863 -179.8495 0.0264 -0.0023 -179.8782 179.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237281 0.000000 4.636587 4.633194 0.000000 2.682135 3.558670 2.276938 0.000000 3.178840 3.298575 3.801926 2.513195 0.000000 2.407385 2.469426 2.779646 1.471540 1.540141 0.000000 3.110487 4.009136 4.876182 3.047841 1.534037 2.580458 0.000000 4.429454 5.052683 6.110892 4.492522 2.496922 3.884732 1.505480 0.000000 1.379351 1.204360 3.937420 2.460049 2.508737 1.531047 3.091719 4.345186 0.000000 4.801133 5.131807 7.109319 5.471659 3.320633 4.619774 2.521523 1.403305 4.701127 0.000000 5.619260 6.294453 6.549039 5.166508 3.335131 4.773376 2.522431 1.403032 5.517538 2.425506 0.000000 3.946345 4.516201 1.217409 1.405127 3.545390 2.500244 4.282672 5.634919 3.588053 6.699450 6.102563 0.000000 6.189552 6.413564 8.314642 6.787031 4.543356 5.931452 3.805648 2.426316 6.064161 1.397279 2.796708 7.958443 0.000000 6.842366 7.374875 7.842368 6.544348 4.554122 6.051771 3.806452 2.426306 6.715584 2.796687 1.397555 7.464416 2.419594 0.000000 7.087549 7.429593 8.641354 7.249674 5.053062 6.547199 4.310222 2.804747 6.950778 2.424131 2.424160 8.295290 1.398623 1.398377 0.000000 4.750806 5.747187 2.413003 2.447214 4.757953 3.828362 5.161639 6.511718 4.749993 7.672421 6.839319 1.499989 8.916394 8.212536 9.157258 0.000000 3.606070 3.115874 4.488596 3.453187 1.111449 2.172149 2.180177 2.642893 2.717926 3.026430 3.596290 4.434186 4.152472 4.583576 4.816446 5.748895 0.000000 4.159458 4.236943 3.571120 2.801758 1.111028 2.167560 2.174174 2.820310 3.462773 3.846796 3.189491 3.470220 4.878493 4.380354 5.102083 4.641149 1.766326 0.000000 3.313958 2.660821 2.305601 2.126368 2.186600 1.138444 3.541419 4.677568 2.158939 5.353796 5.465731 2.557384 6.583082 6.674404 7.164184 4.043460 2.492741 2.463666 0.000000 3.425254 4.707613 4.711483 2.823514 2.180087 2.915370 1.108867 2.157584 3.630263 3.383987 2.672820 3.936265 4.544435 4.044354 4.810209 4.538585 3.093590 2.468157 3.904916 0.000000 2.349963 3.552703 5.283327 3.221054 2.186254 2.747452 1.111861 2.161622 2.680884 2.683392 3.381633 4.596310 4.051887 4.543582 4.813337 5.422264 2.639543 3.094840 3.812167 1.761199 0.000000 2.404907 3.901560 3.199272 1.016317 2.877916 2.129407 2.875769 4.353684 2.716302 5.341653 5.045925 2.133768 6.668589 6.434965 7.138292 2.632438 3.869860 3.293810 3.026327 2.444903 2.862021 0.000000 4.251125 4.435040 7.110217 5.403778 3.390551 4.433543 2.729026 2.164440 4.172585 1.088182 3.413500 6.704591 2.156190 3.884856 3.408373 7.734969 2.963891 4.163943 5.170919 3.715822 2.495128 5.273152 0.000000 5.765810 6.580966 6.078051 4.840296 3.415903 4.714420 2.730733 2.164046 5.679534 3.413303 1.087830 5.599962 3.884524 2.156015 3.407946 6.190655 3.936953 3.018230 5.375428 2.478951 3.709781 4.726999 4.315616 0.000000 6.720040 6.778213 9.141759 7.604675 5.345416 6.650740 4.676926 3.412186 6.592591 2.156856 3.885705 8.815932 1.088998 3.406814 2.159271 9.821890 4.810894 5.773233 7.266315 5.490157 4.752588 7.489910 2.480225 4.973520 0.000000 7.765273 8.338751 8.365860 7.215987 5.361555 6.840809 4.677955 3.412045 7.634006 3.885579 2.157028 8.009784 3.406747 1.088893 2.158950 8.660710 5.463207 5.011926 7.412970 4.742958 5.487103 7.116738 4.973748 2.480085 4.306654 0.000000 8.144937 8.422761 9.663919 8.327693 6.103734 7.607590 5.398038 3.892562 7.997791 3.409669 3.409841 9.350024 2.160006 2.159945 1.087816 10.206322 5.807279 6.105796 8.184463 5.877100 5.880031 8.221968 4.305746 4.305493 2.487740 2.487669 0.000000 5.741497 6.518243 2.570239 3.378847 5.581831 4.636061 6.129727 7.432834 5.612948 8.614802 7.674855 2.141865 9.829591 9.019480 10.012932 1.103859 6.522299 5.333209 4.626056 5.524243 6.457049 3.705558 8.703177 6.964759 10.748502 9.399399 11.043283 0.000000 4.532039 5.733647 3.143119 2.769931 5.250015 4.171378 5.509050 6.937144 4.764879 8.013399 7.400546 2.172087 9.312687 8.792445 9.661124 1.098518 6.220747 5.336841 4.498429 4.901556 5.555447 2.699699 7.964287 6.828507 10.168347 9.307399 10.728839 1.769011 0.000000 5.070056 6.297478 3.135524 2.779997 4.799833 4.183116 4.957697 6.195932 5.199744 7.450748 6.347140 2.172064 8.622168 7.691235 8.730583 1.098042 5.869404 4.582201 4.566347 4.150781 5.317359 2.719390 7.642006 5.595679 9.582767 8.049614 9.753561 1.769104 1.776515 0.000000 0.995064 2.363696 5.482495 3.635581 4.032976 3.299214 3.891970 5.071838 1.986422 5.218334 6.340121 4.832156 6.563671 7.484613 7.583765 5.577644 4.289502 5.065198 4.093379 4.279706 2.976622 3.332128 4.505300 6.585757 6.959250 8.453229 8.606719 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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 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|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 1.13229 0.85947 0.94740 0.87416 1.26482 1.12238 1.08386 0.51723 0.35054 0.28861 1.13246 0.85920 0.97644 0.82491 1.01284 1.15641 1.24105 0.35269 0.25673 0.36895 1.13243 0.85928 0.97053 0.83514 1.16423 1.17261 1.07970 0.39995 0.41046 0.21046 1.15917 0.83119 0.82160 0.72020 1.07337 1.06422 0.97486 0.30363 0.29588 0.15771 1.17431 0.81414 0.72719 0.63506 0.84141 0.93225 0.88568 0.03494 0.25536 0.11707 1.17431 0.81409 0.72752 0.63359 0.89426 0.80856 0.90553 0.04337 0.01288 0.14333 1.17421 0.81412 0.71781 0.71127 0.87469 0.93863 0.88116 0.09478 0.26780 0.13268 1.17438 0.81391 0.75751 0.37567 0.90464 0.92454 0.76417 -0.17097 -0.25080 0.18369 1.17462 0.81384 0.81162 0.22952 0.72067 0.94262 0.78969 0.18200 0.10851 0.08015 1.17436 0.81401 0.75182 0.53664 0.92374 0.93254 0.77531 0.08614 0.18140 0.24548 1.17436 0.81402 0.75216 0.53573 0.92497 0.93077 0.77561 0.10305 0.16721 0.25033 1.17453 0.81420 0.79758 0.20381 0.79741 0.80951 0.89359 0.11237 0.10631 0.04565 1.17439 0.81412 0.75632 0.50763 0.92370 0.93675 0.75985 0.03093 0.08740 0.23817 1.17439 0.81412 0.75633 0.50689 0.92227 0.93853 0.75943 0.02014 0.10446 0.23347 1.17438 0.81415 0.75491 0.52046 0.93848 0.91569 0.76857 0.14876 -0.02805 0.23968 1.17415 0.81430 0.72550 0.71194 0.92585 0.91850 0.91288 0.21450 0.20235 0.20129 0.50948 0.24294 0.50978 0.24542 0.48911 0.20591 0.51366 0.27468 0.51023 0.24212 0.49403 0.17389 0.52005 0.23946 0.52046 0.24075 0.51956 0.25201 0.51968 0.25189 0.51954 0.24788 0.50383 0.23506 0.50742 0.25136 0.50783 0.25376 0.46874 0.14620 1.4098 -0.2192 -4.3781 4.6047 -96.2714 -90.1939 -99.0669 -0.1982 17.2182 -0.9668 -1.0940 4.9835 -3.8895 -0.1982 17.2182 -0.9668 64.9222 -1.1206 -4.9118 18.1122 3.6061 -41.8283 -3.2914 7.6301 -37.4437 -3.5284 -4765.7693 -1215.0006 -385.1082 -160.9369 265.1673 -132.6705 -107.1917 48.8880 -40.9172 -978.2816 -998.1478 -279.5960 43.1692 100.3319 -70.3652 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323192 0.000000 4.801753 5.161646 0.000000 2.620262 3.666014 2.319331 0.000000 3.522906 3.062980 3.296929 2.533868 0.000000 2.440698 2.463755 2.804954 1.469462 1.562955 0.000000 3.650028 3.676228 4.346767 3.113450 1.550491 2.608593 0.000000 5.140549 4.861972 5.255734 4.484557 2.541178 3.950193 1.522187 0.000000 1.408399 1.246812 4.245432 2.478544 2.525047 1.522931 3.100960 4.505228 0.000000 5.807846 5.116106 6.454310 5.621305 3.427582 4.837910 2.558654 1.418546 5.087945 0.000000 6.153554 6.073934 5.283599 4.971327 3.339286 4.722870 2.555626 1.419143 5.572820 2.438296 0.000000 3.959144 4.853204 1.270493 1.385567 3.258304 2.479850 3.987309 5.119671 3.744819 6.375779 5.263379 0.000000 7.219235 6.455754 7.467936 6.885799 4.648689 6.137491 3.860672 2.463378 6.476114 1.413637 2.820413 7.504639 0.000000 7.500110 7.239457 6.479940 6.364373 4.583232 6.046352 3.858133 2.463415 6.863790 2.820725 1.412801 6.582909 2.443683 0.000000 7.966689 7.407853 7.483408 7.207140 5.127808 6.657121 4.373109 2.851283 7.254929 2.450474 2.450125 7.598280 1.414015 1.414559 0.000000 4.728725 6.091658 2.455099 2.466759 4.618947 3.844370 5.032729 6.127132 4.898080 7.463914 6.096792 1.525096 8.555755 7.389934 8.528095 0.000000 3.964463 2.788315 4.047750 3.455700 1.105516 2.176357 2.191271 2.813256 2.728306 3.256582 3.777527 4.189372 4.421572 4.818468 5.090179 5.622162 0.000000 4.398508 4.047274 2.704703 2.755279 1.104241 2.158305 2.193164 2.768151 3.454366 3.815950 3.091337 2.984277 4.823858 4.271824 5.016162 4.339012 1.783319 0.000000 3.193056 2.751485 2.528832 2.095096 2.153194 1.108645 3.522115 4.692204 2.136050 5.509947 5.372632 2.624505 6.730244 6.617375 7.217020 4.086137 2.437210 2.419552 0.000000 3.617918 4.273391 4.104345 2.736348 2.174412 2.799946 1.107140 2.168197 3.423749 3.401630 2.723988 3.514077 4.587816 4.108938 4.874102 4.290722 3.093195 2.549157 3.794056 0.000000 3.184033 3.173337 5.118010 3.508021 2.185395 2.872515 1.107779 2.162984 2.776028 2.683662 3.424173 4.628925 4.080477 4.602024 4.867744 5.637600 2.518712 3.102673 3.848469 1.783653 0.000000 2.163261 3.834620 3.237158 1.021331 3.199163 2.146561 3.384852 4.830122 2.588087 5.933969 5.384986 2.104792 7.241918 6.797676 7.617418 2.628011 4.109201 3.594028 2.918748 2.836792 3.552100 0.000000 5.413852 4.505656 6.773653 5.699150 3.532041 4.756904 2.760909 2.178025 4.686932 1.097431 3.433837 6.630158 2.177808 3.918150 3.442790 7.777959 3.165985 4.178289 5.429533 3.718666 2.466154 5.939704 0.000000 6.056020 6.276083 4.627410 4.496808 3.378238 4.546539 2.756099 2.178881 5.583375 3.433974 1.097514 4.572102 3.917920 2.176659 3.442363 5.242538 4.068176 2.923388 5.178835 2.537241 3.759967 4.920989 4.342075 0.000000 7.866203 6.911431 8.418198 7.777183 5.471783 6.920254 4.735164 3.452805 7.099571 2.177818 3.916449 8.467580 1.096049 3.438515 2.179565 9.563400 5.086153 5.733756 7.479013 5.532176 4.776573 8.111464 2.504201 5.013958 0.000000 8.320841 8.177022 6.808884 6.942708 5.373016 6.776430 4.731757 3.453030 7.720611 3.916750 2.177297 6.972068 3.438321 1.096038 2.179891 7.641955 5.691710 4.893736 7.298072 4.816652 5.556327 7.396472 5.014178 2.503054 4.346476 0.000000 9.057016 8.438811 8.440659 8.276813 6.184649 7.725576 5.468894 3.947091 8.330167 3.444490 3.444048 8.612816 2.181967 2.182435 1.095809 9.517345 6.095928 6.018393 8.244893 5.950062 5.943633 8.699682 4.348586 4.347950 2.513894 2.514160 0.000000 5.316144 6.623050 2.767638 3.192843 5.406263 4.471333 5.997879 7.117110 5.477084 8.430516 7.094302 2.153876 9.529286 8.366942 9.505671 1.103662 6.329705 5.094135 4.485422 5.329171 6.574769 3.381720 8.709610 6.238415 10.525741 8.590641 10.485621 0.000000 4.345908 6.063494 3.370597 2.580158 4.904492 4.049161 5.062559 6.251687 4.824017 7.558534 6.332150 2.211293 8.709093 7.665848 8.760575 1.103596 5.934632 4.836940 4.499311 4.212668 5.503190 2.293289 7.800870 5.524415 9.694689 7.975450 9.774817 1.796414 0.000000 5.573040 6.852514 2.769640 3.195692 4.950422 4.492240 5.230304 6.103903 5.672690 7.499049 5.820614 2.155726 8.461147 7.012634 8.254011 1.103654 5.989653 4.487764 4.766832 4.415018 5.973795 3.419079 7.958546 4.850619 9.513853 7.116997 9.182635 1.775575 1.795843 0.000000 0.994864 2.404234 5.762683 3.613404 4.277905 3.302950 4.303696 5.722030 1.977554 6.203053 6.844659 4.943423 7.610964 8.142863 8.481596 5.670948 4.549104 5.235548 3.970753 4.370729 3.626043 3.117289 5.655947 6.848312 8.151248 9.019589 9.556410 6.214998 5.218575 6.532833 0.000000 0.7329659 0.2775743 0.2196363 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= 188 188 188 188 188 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 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= 8001 NPrTT= 40851 LenC2= 7178 LenP2D= 23622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.385115777183 -745.312222683403 0.072893093780 -745.610622590205 -0.298399906801 -745.597673839793 0.012948750412 -745.728418287077 -0.130744447284 -745.764857880713 -0.036439593636 -745.765464159910 -0.000606279197 -745.765836593263 -0.000372433353 -745.765851297396 -0.000014704133 -745.765968678300 -0.000117380904 -745.765967837983 0.000000840317 -745.765969249495 -0.000001411512 -745.765969258790 -0.000000009295 -745.765969277415 -0.000000018625 -745.765969280000 -0.000000002585 -745.765969280030 -0.000000000030 -745.765969280059 -0.000000000029 -745.765969280082 -0.000000000023 -745.765969280 18 7.428716354883e+02 -3.847165879473e+03 1.305469555940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.54663355e-01 -8.62348437e-02 -1.72247641e+00 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 8 8 8 7 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 1 1 -0.000352273 -0.005535668 -0.031415102 -0.005303289 0.050005472 0.050387051 -0.019370329 -0.010069909 0.068160516 0.001143118 -0.002414494 0.007916581 0.003206145 -0.003629107 0.011060469 -0.013637273 0.001328741 0.013497022 -0.002721659 0.003500644 -0.010672878 -0.009400406 -0.000854290 -0.007042441 0.002090535 -0.039916058 -0.023394014 -0.000930287 0.003629463 0.000821303 -0.000845288 -0.003252839 0.000261424 0.025854584 0.018155570 -0.054848551 0.005628996 0.009446858 0.002399260 0.005073479 -0.010096410 0.000824151 0.009976718 -0.000534221 0.001689607 -0.012847473 -0.013054192 -0.006882141 -0.001604063 0.000380138 -0.002751956 -0.001844849 0.001973408 -0.001486955 0.005578605 0.000272370 -0.019661980 0.000320776 -0.001082210 0.002312460 0.002256850 -0.002225274 0.003962403 -0.002706883 -0.000584744 -0.004762417 -0.003378546 0.004909885 -0.000776791 -0.003771746 -0.004633517 -0.001641167 0.002794261 0.003972591 0.000659075 0.002594001 -0.004264826 0.000025230 0.005384577 -0.000244578 0.000765289 0.001727114 0.001820400 0.001660684 0.000002806 0.004324470 -0.002969840 0.004906301 -0.000729079 -0.002366131 0.000175497 -0.000598595 0.004269838 0.068160516 0.014562530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.782292869236 -745.782338323479 -0.000045454243 -745.782338397948 -0.000000074470 -745.782338421395 -0.000000023447 -745.782338469911 -0.000000048515 -745.782338473594 -0.000000003684 -745.782338473611 -0.000000000016 -745.782338473648 -0.000000000037 -745.782338473649 -0.000000000001 -745.782338474 9 7.421436638031e+02 -3.835849887836e+03 1.300279338656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.834845 -18.786643 -18.733177 -14.033776 -10.058257 -10.006101 -9.970246 -9.914344 -9.908126 -9.906940 -9.904983 -9.904624 -9.904582 -9.903451 -9.902536 -9.902407 -1.038251 -0.958811 -0.948427 -0.854918 -0.776745 -0.736715 -0.701185 -0.671435 -0.666965 -0.642883 -0.598192 -0.551303 -0.543906 -0.538940 -0.516868 -0.498360 -0.460919 -0.440310 -0.433400 -0.424420 -0.416522 -0.406956 -0.402005 -0.400967 -0.380735 -0.375033 -0.370756 -0.368576 -0.353294 -0.348506 -0.341851 -0.331981 -0.317679 -0.309766 -0.306216 -0.298618 -0.292713 -0.291510 -0.255787 -0.226027 -0.223680 -0.214151 -0.204719 -0.071556 -0.036184 -0.034472 -0.024953 0.012942 0.062748 0.085371 0.091409 0.095156 0.101759 0.106868 0.113784 0.125452 0.131339 0.133018 0.140050 0.145421 0.147289 0.155672 0.164022 0.165626 0.172519 0.174370 0.186170 0.195181 0.199840 0.212534 0.218713 0.235772 0.242879 0.248280 0.255706 0.265594 0.271207 0.277611 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15.955646 15.956336 15.954912 15.955119 2.507681 2.849911 2.429130 2.111412 1.475045 1.540726 1.550088 1.603187 1.525518 1.646481 1.606470 1.729263 1.429465 1.631990 1.408982 1.515191 1.005287 1.278304 2.315164 1.453848 1.369546 1.368508 1.225166 1.410826 1.272572 1.666165 1.393527 1.246742 1.699066 1.380214 2.088182 1.292097 1.412856 1.202403 1.284637 2.164202 1.466079 1.496469 2.417993 1.863898 1.132702 1.379377 2.352859 2.295060 1.377208 1.478642 2.072020 1.589884 1.316312 1.258008 1.424398 1.395593 1.347634 1.308698 1.818806 1.463014 1.278724 1.178579 1.250774 1.150826 1.670930 1.227726 1.199046 1.169971 1.414551 1.376343 1.626661 1.379780 1.378714 1.518053 1.432429 1.425977 1.325056 1.677568 1.497958 1.291943 1.482588 1.420994 1.287439 1.440567 1.467281 1.537328 1.432062 1.974551 1.607579 1.722636 1.816206 1.753368 1.666501 1.740235 1.656966 2.408175 1.860314 1.796371 2.247440 1.696280 2.076737 1.914133 1.942749 2.032919 2.998302 1.808703 2.492131 2.103601 2.499678 2.503781 2.352066 2.170088 2.148109 2.703554 2.167783 2.035971 3.121630 2.169596 2.244683 2.130018 2.456501 1.981886 2.033085 2.740913 2.533910 2.516047 2.600671 2.654782 2.533698 2.988097 2.581267 2.914159 2.809495 2.872005 2.929649 2.916403 2.962030 2.947282 2.888328 2.976568 2.897481 2.993656 3.087527 2.601670 2.830525 2.731913 2.591975 2.848849 2.704274 2.638044 2.681534 2.818188 2.727340 2.914075 2.882105 2.704532 2.822328 3.505575 2.992835 4.872078 5.109456 5.155178 57.409717 57.405316 57.405270 57.411284 57.406361 57.403068 57.386446 57.396192 57.390761 57.396064 57.384378 57.381547 80.074364 105.852480 105.841921 105.846171 7.421436638031D+02 PT6841.700S Sun Jan 7 06:59:51 2018 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 O O O N 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 H H -0.440755 -0.181671 -0.234797 -0.401816 -0.417412 -0.157432 -0.607159 0.523239 0.146749 -0.421447 -0.428207 0.245036 -0.229260 -0.230029 -0.247029 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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 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|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 1.13235 0.85941 0.95129 0.88552 1.23052 1.12091 1.09756 0.47880 0.35672 0.33339 1.13255 0.85912 0.97897 0.85266 1.05391 1.13765 1.18149 0.37295 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0.75482 0.53330 0.92843 0.90896 0.76541 0.13931 -0.01704 0.24075 1.17419 0.81433 0.72630 0.71342 0.92367 0.91738 0.89649 0.22326 0.20818 0.17773 0.51081 0.23982 0.51018 0.21551 0.50238 0.19339 0.51197 0.27304 0.51464 0.26994 0.48631 0.16863 0.51604 0.24974 0.51598 0.25108 0.51620 0.25977 0.51620 0.25979 0.51596 0.25652 0.50367 0.24128 0.51050 0.27569 0.50395 0.24304 0.46898 0.13953 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 O O O N 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 H H -0.446475 -0.214025 -0.273849 -0.407733 -0.423620 -0.132192 -0.564643 0.505993 0.137062 -0.417298 -0.400363 0.247889 -0.224852 -0.227864 -0.242540 -0.774938 0.249371 0.274305 0.304225 0.214983 0.215419 0.345063 0.234221 0.232942 0.224029 0.224017 0.227520 0.255043 0.213807 0.253010 0.391491 0.00000 -3.59092179e-01 3.47545995e-01 -1.61877214e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9127 0.8834 -4.1145 4.3061 -84.3268 -93.9015 -98.8903 -4.0047 13.4071 0.9140 8.0461 -1.5286 -6.5175 -4.0047 13.4071 0.9140 6.7119 2.4387 1.2810 7.3235 11.0575 -14.4272 -14.4235 15.4556 -42.7208 -1.0482 -4169.9814 -1520.2739 -365.6967 -45.9007 101.1849 -66.7645 -79.5360 -18.9743 -23.9930 -894.1869 -879.5165 -327.5123 10.5917 95.7263 -37.0741 0 -745.7823385 4.711E-9 6.736E-6 5.9820509,-1.1364856,-4.8455653,-2.9773638,9.9678573,0.6795574 C01 [X(C12H15N1O3)] -0.3590922 0.347546 -1.6187721 @ 0.000001883 -0.000005543 -0.000010288 0.000001559 0.000002926 -0.000011036 -0.000008598 0.000015859 -0.000020307 0.000005593 0.000013749 -0.000000302 0.000015728 -0.000000312 -0.000001569 -0.000020594 0.000003279 -0.000009390 -0.000005417 -0.000001766 -0.000000717 0.000004657 0.000001943 0.000005050 0.000008087 0.000005607 0.000001677 0.000001992 -0.000004558 0.000002523 -0.000001703 -0.000003617 0.000000294 0.000008076 -0.000010202 0.000028545 -0.000001635 -0.000002392 -0.000000025 0.000000438 -0.000003484 0.000005424 -0.000002309 -0.000007742 0.000006900 -0.000008686 -0.000003716 -0.000000908 -0.000002596 0.000002701 -0.000002635 -0.000000431 0.000001574 -0.000001392 -0.000000731 0.000005538 -0.000003056 0.000000447 -0.000000618 0.000003347 0.000003485 -0.000001650 -0.000006479 -0.000000043 0.000000424 -0.000006877 0.000001657 -0.000002858 -0.000000835 -0.000002363 -0.000005258 0.000008839 0.000002056 -0.000005562 0.000002790 -0.000002723 -0.000004732 0.000009460 -0.000001181 -0.000005322 0.000006821 -0.000002977 0.000007673 0.000001522 0.000003367 0.000004610 -0.000000829 -0.000003037 0.000003572 -0.000000037 0.000005999 -0.000000123 -0.000006511 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227943 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22196.inp" -scrdir="/scratch/" chk=000227943-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227943 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 14 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 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 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 1.0078250 1.0078250 0 0 0 2 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 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| 0.000056 0.000016 0.053761 0.013965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.956018e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.6445730661 190 444 190 59 59 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323191 0.000000 4.801753 5.161645 0.000000 2.620262 3.666013 2.319332 0.000000 3.522906 3.062979 3.296929 2.533869 0.000000 2.440698 2.463754 2.804954 1.469462 1.562955 0.000000 3.650028 3.676228 4.346767 3.113449 1.550492 2.608593 0.000000 5.140548 4.861971 5.255733 4.484556 2.541177 3.950192 1.522186 0.000000 1.408399 1.246812 4.245432 2.478544 2.525047 1.522930 3.100960 4.505228 0.000000 5.807846 5.116106 6.454310 5.621305 3.427582 4.837910 2.558654 1.418546 5.087945 0.000000 6.153554 6.073934 5.283598 4.971327 3.339286 4.722870 2.555626 1.419143 5.572820 2.438296 0.000000 3.959144 4.853204 1.270492 1.385567 3.258304 2.479850 3.987309 5.119670 3.744819 6.375779 5.263379 0.000000 7.219234 6.455753 7.467935 6.885798 4.648688 6.137491 3.860671 2.463378 6.476113 1.413636 2.820413 7.504639 0.000000 7.500110 7.239456 6.479940 6.364373 4.583232 6.046353 3.858132 2.463415 6.863790 2.820724 1.412801 6.582909 2.443682 0.000000 7.966689 7.407853 7.483408 7.207139 5.127808 6.657121 4.373109 2.851284 7.254928 2.450474 2.450125 7.598279 1.414015 1.414559 0.000000 4.728726 6.091657 2.455099 2.466760 4.618948 3.844371 5.032729 6.127131 4.898080 7.463914 6.096792 1.525096 8.555755 7.389935 8.528095 0.000000 3.964462 2.788315 4.047750 3.455700 1.105515 2.176356 2.191271 2.813256 2.728306 3.256582 3.777527 4.189372 4.421571 4.818468 5.090179 5.622162 0.000000 4.398508 4.047273 2.704703 2.755279 1.104241 2.158306 2.193164 2.768150 3.454365 3.815949 3.091337 2.984277 4.823857 4.271824 5.016161 4.339012 1.783319 0.000000 3.193056 2.751485 2.528832 2.095097 2.153194 1.108645 3.522116 4.692204 2.136050 5.509947 5.372632 2.624506 6.730243 6.617375 7.217020 4.086137 2.437210 2.419552 0.000000 3.617918 4.273390 4.104344 2.736347 2.174412 2.799945 1.107140 2.168197 3.423748 3.401631 2.723989 3.514077 4.587816 4.108938 4.874103 4.290722 3.093194 2.549156 3.794056 0.000000 3.184033 3.173337 5.118010 3.508020 2.185396 2.872515 1.107779 2.162984 2.776028 2.683663 3.424173 4.628925 4.080476 4.602024 4.867744 5.637600 2.518712 3.102673 3.848469 1.783653 0.000000 2.163261 3.834619 3.237157 1.021331 3.199163 2.146562 3.384853 4.830122 2.588087 5.933970 5.384986 2.104793 7.241917 6.797676 7.617418 2.628011 4.109201 3.594027 2.918748 2.836791 3.552100 0.000000 5.413852 4.505656 6.773653 5.699149 3.532041 4.756904 2.760909 2.178025 4.686931 1.097432 3.433838 6.630158 2.177807 3.918150 3.442790 7.777959 3.165985 4.178288 5.429533 3.718666 2.466154 5.939704 0.000000 6.056019 6.276082 4.627410 4.496807 3.378238 4.546539 2.756098 2.178881 5.583374 3.433974 1.097514 4.572101 3.917919 2.176660 3.442363 5.242538 4.068176 2.923388 5.178834 2.537241 3.759966 4.920989 4.342074 0.000000 7.866204 6.911430 8.418198 7.777183 5.471783 6.920254 4.735164 3.452806 7.099571 2.177818 3.916449 8.467580 1.096049 3.438515 2.179565 9.563400 5.086152 5.733756 7.479013 5.532177 4.776573 8.111464 2.504202 5.013958 0.000000 8.320841 8.177022 6.808884 6.942708 5.373016 6.776430 4.731757 3.453030 7.720611 3.916750 2.177297 6.972068 3.438321 1.096039 2.179892 7.641955 5.691710 4.893736 7.298071 4.816652 5.556327 7.396472 5.014178 2.503055 4.346477 0.000000 9.057017 8.438811 8.440658 8.276813 6.184649 7.725576 5.468894 3.947091 8.330167 3.444489 3.444048 8.612816 2.181968 2.182435 1.095809 9.517346 6.095928 6.018393 8.244893 5.950063 5.943633 8.699682 4.348587 4.347950 2.513895 2.514160 0.000000 5.316145 6.623049 2.767638 3.192844 5.406264 4.471334 5.997879 7.117110 5.477084 8.430516 7.094302 2.153876 9.529286 8.366942 9.505671 1.103662 6.329705 5.094135 4.485422 5.329171 6.574769 3.381720 8.709610 6.238414 10.525741 8.590641 10.485621 0.000000 4.345909 6.063494 3.370597 2.580158 4.904492 4.049161 5.062559 6.251686 4.824017 7.558535 6.332150 2.211293 8.709092 7.665848 8.760575 1.103596 5.934632 4.836940 4.499311 4.212668 5.503190 2.293289 7.800870 5.524415 9.694689 7.975451 9.774817 1.796414 0.000000 5.573041 6.852514 2.769639 3.195692 4.950422 4.492241 5.230304 6.103903 5.672690 7.499049 5.820614 2.155725 8.461147 7.012635 8.254011 1.103654 5.989653 4.487765 4.766832 4.415018 5.973795 3.419079 7.958546 4.850619 9.513853 7.116997 9.182635 1.775575 1.795844 0.000000 0.994865 2.404234 5.762683 3.613404 4.277906 3.302950 4.303697 5.722030 1.977555 6.203054 6.844659 4.943424 7.610964 8.142864 8.481597 5.670948 4.549104 5.235549 3.970754 4.370729 3.626044 3.117289 5.655948 6.848312 8.151249 9.019590 9.556411 6.214998 5.218575 6.532833 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,10,11,7,5,12,8,6,9,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1,16.1/rA:31OO1O1NCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s2s6;s8;s8;s3s4;s10;s11;s13s14;s12;s5;s5;s6;s7;s7;s4;s10;s11;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7329659 0.2775743 0.2196363 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= 8001 NPrTT= 40851 LenC2= 7178 LenP2D= 23622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.400428160271 -745.220753645587 0.179674514684 -745.608114663670 -0.387361018083 -745.618222947716 -0.010108284046 -745.769459687063 -0.151236739347 -745.780593375967 -0.011133688904 -745.781840224432 -0.001246848465 -745.782153883726 -0.000313659294 -745.782168184144 -0.000014300417 -745.782335922422 -0.000167738278 -745.782334828801 0.000001093621 -745.782336266100 -0.000001437299 -745.782336275841 -0.000000009741 -745.782336322578 -0.000000046737 -745.782336326475 -0.000000003897 -745.782336326517 -0.000000000041 -745.782336326541 -0.000000000024 -745.782336326565 -0.000000000024 -745.782336327 18 7.421436933621e+02 -3.835850002442e+03 1.300279399687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122611. 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= 18145 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= 8.05D-15 1.04D-09 XBig12= 2.57D+02 8.25D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 8.29D+01 2.01D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 2.72D-01 7.04D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 8.23D-05 9.02D-04. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.41D-08 2.08D-05. 5 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 1.79D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 6.69D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.302 2.692 156.424 14.485 0.848 98.776 261.514 7.717 297.296 38.814 -0.664 188.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633.400S Sun Jan 7 07:06:59 2018 -18.83484 -18.78664 -18.73318 -14.03377 -10.05826 -10.00610 -9.97024 -9.91434 -9.90812 -9.90694 -9.90498 -9.90462 -9.90458 -9.90345 -9.90253 -9.90241 -1.03825 -0.95881 -0.94843 -0.85492 -0.77674 -0.73671 -0.70118 -0.67143 -0.66697 -0.64288 -0.59819 -0.55130 -0.54391 -0.53894 -0.51687 -0.49836 -0.46092 -0.44031 -0.43340 -0.42442 -0.41652 -0.40696 -0.40201 -0.40097 -0.38073 -0.37503 -0.37076 -0.36858 -0.35329 -0.34851 -0.34185 -0.33198 -0.31768 -0.30977 -0.30622 -0.29862 -0.29271 -0.29151 -0.25579 -0.22603 -0.22368 -0.21415 -0.20472 -0.07156 -0.03618 -0.03447 -0.02496 0.01294 0.06275 0.08537 0.09141 0.09516 0.10176 0.10687 0.11378 0.12545 0.13134 0.13302 0.14005 0.14542 0.14729 0.15567 0.16402 0.16562 0.17252 0.17437 0.18617 0.19518 0.19984 0.21254 0.21872 0.23577 0.24288 0.24828 0.25570 0.26560 0.27121 0.27761 0.28275 0.29553 0.30290 0.31073 0.32516 0.33362 0.33785 0.34448 0.35017 0.35691 0.36049 0.37236 0.37415 0.38674 0.39685 0.39796 0.40724 0.41033 0.41797 0.43325 0.44084 0.45506 0.45926 0.46941 0.47806 0.49189 0.49862 0.50752 0.54129 0.55445 0.55869 0.58199 0.59375 0.61414 0.62655 0.62836 0.63933 0.64981 0.66300 0.66859 0.67542 0.72144 0.73667 0.75630 0.76479 0.77932 0.79525 0.82096 0.82698 0.85018 0.88356 0.89099 0.90080 0.91735 0.92685 0.93606 0.96167 0.99164 1.00864 1.03052 1.04147 1.05592 1.07747 1.10091 1.11293 1.14741 1.15111 1.15913 1.18935 1.22668 1.23615 1.26041 1.28267 1.32826 1.40739 1.45846 1.49892 1.61854 1.67360 1.69347 22.30886 22.38788 22.41268 22.53102 22.55571 22.57806 22.60516 22.62666 22.65617 22.67873 22.68729 22.77897 31.48010 41.43772 41.51906 41.55110 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 O O O N 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 H H -0.446473 -0.214029 -0.273838 -0.407692 -0.423595 -0.132209 -0.564650 0.506076 0.137070 -0.417349 -0.400383 0.247833 -0.224863 -0.227873 -0.242528 -0.774946 0.249367 0.274291 0.304229 0.214977 0.215410 0.345049 0.234231 0.232951 0.224030 0.224024 0.227515 0.255055 0.213816 0.253017 0.391487 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 O O O N C C C C C C C C C C C C -0.054986 -0.214029 -0.273838 -0.062643 0.100064 0.172020 -0.134263 0.506076 0.137070 -0.183119 -0.167432 0.247833 -0.000833 -0.003849 -0.015014 -0.053058 0.00000 -3.96888359e-01 3.14861412e-01 -1.61661955e+00 1.68301895e+02 2.69238269e+00 1.56423510e+02 1.44847753e+01 8.48043113e-01 9.87755763e+01 -5.5730 -0.0003 0.0004 0.0006 3.4650 9.9977 18.2164 24.9346 39.2781 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 17.5164 24.6022 39.2533 49.7852 61.3268 74.3675 77.7328 97.5271 142.4651 188.8975 236.3599 269.7770 308.3704 344.2147 356.0714 402.9470 438.0212 493.3242 511.3998 534.7695 569.1970 580.4180 615.1048 616.5283 617.6362 646.9010 704.4627 718.9570 754.3535 772.1176 815.0516 838.4312 854.5568 896.7094 925.6373 947.1351 975.9454 980.1811 990.0443 993.9906 1008.2209 1026.6488 1042.2320 1051.6659 1066.0650 1097.7734 1130.5931 1171.6711 1178.6664 1187.5435 1218.2056 1221.8477 1240.8932 1275.3681 1292.5707 1306.1926 1325.9150 1334.1439 1352.5870 1383.3505 1388.3790 1441.2094 1450.3409 1460.0266 1463.9465 1477.6963 1481.5327 1484.4762 1593.9944 1610.8788 1614.5404 1674.8421 2980.0077 2997.9163 2999.3318 3017.8859 3034.9479 3084.5825 3097.9178 3101.9826 3115.0592 3115.5762 3131.6389 3143.6960 3162.2534 3524.3528 3558.1171 3.9475 4.7568 4.1089 3.6881 1.6636 2.6257 4.6312 4.2458 4.4985 4.3371 3.5641 3.7982 3.5674 2.7258 4.4313 2.8208 3.6885 3.4007 4.0563 2.8899 2.7209 2.0825 2.2910 2.0317 5.5042 1.8443 1.9113 3.8700 1.9449 1.4242 2.8278 3.9753 1.2528 2.3314 1.7883 4.2882 1.3986 1.6989 5.9780 1.3272 1.7587 2.2126 1.6513 3.4805 1.7309 1.7019 2.8935 1.0658 1.3291 1.1193 1.7968 1.6660 1.5757 1.3079 1.7173 1.4816 1.4822 1.4244 1.3837 7.5676 1.2329 2.1708 1.0456 1.1402 1.1775 1.6048 1.2461 2.0338 6.0370 6.5052 6.1687 9.1023 1.0590 1.0363 1.0791 1.0631 1.1009 1.1042 1.0978 1.1010 1.0868 1.0874 1.0908 1.0958 1.1015 1.0644 1.0784 0.0007 0.0017 0.0037 0.0054 0.0037 0.0086 0.0165 0.0238 0.0538 0.0912 0.1173 0.1629 0.1999 0.1903 0.3310 0.2698 0.4170 0.4876 0.6250 0.4869 0.5194 0.4134 0.5107 0.4550 1.2371 0.4547 0.5589 1.1786 0.6521 0.5002 1.1068 1.6465 0.5390 1.1045 0.9028 2.2665 0.7849 0.9617 3.4523 0.7726 1.0533 1.3740 1.0568 2.2680 1.1590 1.2084 2.1792 0.8621 1.0879 0.9300 1.5711 1.4654 1.4295 1.2534 1.6904 1.4894 1.5353 1.4938 1.4915 8.5325 1.4002 2.6566 1.2958 1.4320 1.4868 2.0646 1.6115 2.6406 9.0374 9.9457 9.4742 15.0434 5.5408 5.4875 5.7194 5.7044 5.9745 6.1901 6.2076 6.2416 6.2132 6.2188 6.3026 6.3806 6.4896 7.7893 8.0436 0.2161 0.4858 6.6254 0.6984 4.7544 0.6837 3.1517 0.9835 6.0619 3.7710 1.9431 3.0714 0.8261 0.2380 1.8673 0.0093 8.6541 17.8725 30.4774 79.7228 35.0684 3.9725 35.7437 23.8529 3.1149 147.5348 54.3179 7.2838 49.7993 10.3534 12.7781 0.3436 0.0373 2.0514 5.1642 46.0754 1.1629 23.1462 0.1014 0.1899 45.1575 8.4308 16.0038 28.0308 98.8917 61.6406 6.9042 0.5726 22.5414 0.2156 0.6068 1.3634 26.0458 2.8834 33.5905 18.5515 10.8700 8.0878 3.5694 0.1042 68.8263 7.2195 15.4670 54.7566 105.2886 170.0268 34.0754 17.0889 1.4024 146.9386 12.6711 201.7720 25.7710 10.3974 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