Gaussian 09 GINC-KIMIK2074 CBGUSER 000281319 EM64L-G09RevD.01 23-Mar-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 216.10669999999988 0 1 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13537.inp" -scrdir="/scratch/" chk=000281319.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 000281319 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 11 24 13 15 14 16 13 14 7 8 13 9 14 10 11 17 10 12 18 19 20 12 21 22 23 25 26 27 28 29 30 1.4299 0.977 1.3886 1.4545 1.3919 1.454 1.2018 1.2024 1.4457 1.5238 1.4439 1.53 1.4357 1.5537 1.57 1.1028 1.5531 1.5542 1.1011 1.1009 1.0983 1.5558 1.105 1.1006 1.1027 1.0947 1.0954 1.0952 1.0957 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 13 14 7 7 8 6 6 9 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 19 1 1 1 8 8 12 9 9 9 11 11 22 2 2 4 3 3 5 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 24 15 16 8 13 13 9 14 14 10 11 17 11 17 17 10 12 18 12 18 18 9 19 20 19 20 20 8 12 21 12 21 21 11 22 23 22 23 23 4 6 6 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 110.6803 115.2557 115.193 104.6807 112.6179 117.1954 105.846 113.5413 118.5919 102.3297 103.9298 113.186 102.0583 118.3114 115.1429 99.9159 108.7255 109.6202 101.8363 118.8419 116.34 92.941 112.9534 114.6427 113.7159 114.7198 107.5685 104.6377 111.0957 110.1573 103.2443 113.3546 113.8237 102.4606 112.4447 111.0829 113.1198 111.1405 106.6867 123.5003 106.9155 129.324 123.2745 106.734 129.7726 108.9585 110.1923 102.2936 110.9082 112.0026 112.1268 110.3504 102.4432 108.7705 112.1417 110.8426 111.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 24 24 24 15 15 13 13 13 16 16 14 14 14 8 8 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 14 14 14 6 6 9 9 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 7 7 7 12 12 12 18 18 18 7 7 7 10 10 10 18 18 18 1 1 1 8 8 8 21 21 21 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 12 21 4 6 25 26 27 5 7 28 29 30 9 14 9 14 10 11 17 10 11 17 2 4 2 4 10 12 18 10 12 18 3 5 3 5 9 19 20 9 19 20 9 19 20 1 12 21 1 12 21 1 12 21 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 9 22 23 9 22 23 9 22 23 166.3428 -82.8908 44.1799 7.4025 -167.2241 70.3599 -51.5367 -170.9356 9.9027 -165.1926 -48.945 -168.5161 72.8485 4.4156 136.1974 132.8023 -95.416 31.3568 -74.5773 159.7998 -94.2057 159.8601 34.2372 -153.7842 32.0094 -32.2676 153.5261 -38.4328 67.775 -164.0392 -167.3026 -61.0948 67.091 -154.2443 31.092 -29.0282 156.3081 -52.3651 -169.6955 66.5988 55.0126 -62.3177 173.9765 -177.501 65.1686 -58.5372 -170.7142 72.9495 -50.6664 83.1476 -33.1887 -156.8046 -46.3456 -162.6819 73.7023 54.0407 170.7258 -64.859 -57.6514 59.0336 -176.5512 173.0807 -70.2343 54.181 -66.0425 55.7177 175.2039 38.8388 160.5991 -79.9148 169.6625 -68.5773 50.9088 -114.9583 123.7437 3.7548 -3.3007 -124.5987 115.4124 120.0053 -1.2928 -121.2816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7148 LenP2D= 23914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.44D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00402 0.00869 0.00946 0.01160 0.01198 0.01365 0.01470 0.01623 0.01698 0.01819 0.02097 0.02519 0.02941 0.04020 0.04209 0.04643 0.04963 0.05206 0.05286 0.05511 0.05893 0.06211 0.06536 0.06566 0.06739 0.06819 0.07668 0.08155 0.09280 0.10112 0.10117 0.10597 0.10625 0.10656 0.11258 0.12634 0.15221 0.15975 0.16001 0.16020 0.16039 0.16072 0.16201 0.16791 0.17699 0.18684 0.23110 0.23828 0.24383 0.24910 0.24990 0.24996 0.25331 0.25719 0.26501 0.26854 0.27100 0.27637 0.30844 0.31117 0.33139 0.33413 0.33516 0.33590 0.33605 0.33726 0.33933 0.34174 0.34195 0.34220 0.34243 0.34268 0.34285 0.36071 0.37793 0.39384 0.41247 0.42571 0.47500 0.50360 0.52099 0.90178 1.03827 RFO step: Lambda=-1.11394555D-07. 1 2 0.00063430 0.00000051 0.00000048 0.00000007 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 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.77792 1.87015 2.66132 2.79462 2.67057 2.79382 2.35965 2.36213 2.74254 2.83252 2.65392 2.85582 2.63711 2.94265 2.93715 2.06767 2.92605 2.95071 2.07034 2.07974 2.08086 2.97813 2.09096 2.08327 2.08831 2.08432 2.08456 2.07746 2.08459 2.07785 2.08467 1.90591 1.98937 1.98917 1.82840 2.03663 2.15233 1.85193 2.05355 2.15938 1.75819 1.87634 1.93748 1.78302 2.08577 1.99770 1.75827 1.86261 1.92766 1.77804 2.07266 2.03435 1.62400 1.95824 1.97842 1.96209 1.98769 1.93555 1.84740 1.97134 1.94011 1.79937 1.93203 1.96484 1.78037 1.94844 1.92434 1.98575 1.92074 1.90172 2.17763 1.89615 2.20813 2.17405 1.88861 2.21983 1.92336 1.93031 1.82633 1.90483 1.93853 1.93975 1.93188 1.82763 1.92330 1.94020 1.90366 1.93655 3.03584 -1.29108 0.93701 0.04736 -3.04286 1.09228 -1.01544 -3.10568 0.08469 -3.01947 -0.98228 -3.07463 1.12496 -0.05034 2.45408 2.39654 -1.38223 0.65069 -1.20871 2.87730 -1.73704 2.68675 0.48957 -2.94266 0.25144 -0.63534 2.55876 -0.57154 1.27854 -2.77747 -3.02700 -1.17693 1.05025 -2.93130 0.24899 -0.54734 2.63294 -0.95402 -2.97400 1.10004 0.97868 -1.04130 3.03274 -3.07941 1.18380 -1.02534 -2.96713 1.24210 -0.86303 1.47415 -0.59980 -2.70493 -0.80620 -2.88015 1.29790 0.91378 2.93048 -1.13248 -1.00299 1.01371 -3.04926 3.01938 -1.24711 0.97311 -1.17468 0.95210 3.06856 0.66123 2.78802 -1.37871 2.94579 -1.21061 0.90585 -2.01945 2.16282 0.02309 -0.03387 -2.13479 2.00867 2.04868 -0.05224 -2.19197 0.00004 -0.00001 -0.00009 0.00006 -0.00004 0.00003 -0.00002 0.00001 0.00006 0.00000 0.00004 -0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00002 -0.00018 0.00010 -0.00010 0.00009 0.00005 0.00007 0.00027 0.00002 -0.00005 -0.00030 -0.00017 -0.00006 0.00003 0.00003 0.00010 -0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00005 0.00001 0.00017 0.00013 -0.00008 0.00003 0.00014 0.00001 0.00007 0.00034 0.00000 -0.00002 -0.00003 0.00004 -0.00004 0.00006 0.00006 0.00002 0.00003 0.00001 -0.00011 0.00001 -0.00002 -0.00005 0.00003 -0.00004 -0.00006 0.00011 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0.00009 0.00009 -0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00010 -0.00007 -0.00008 0.00006 0.00007 0.00011 -0.00011 -0.00016 0.00004 0.00006 0.00002 0.00013 -0.00056 -0.00072 -0.00052 -0.00039 -0.00053 0.00068 0.00072 0.00066 -0.00027 -0.00068 -0.00173 -0.00166 -0.00174 0.00022 0.00096 -0.00055 0.00019 -0.00022 -0.00031 -0.00016 0.00061 0.00052 0.00067 -0.00050 -0.00064 -0.00146 -0.00160 -0.00009 -0.00020 -0.00003 -0.00068 -0.00079 -0.00062 -0.00022 -0.00064 0.00052 0.00010 0.00018 0.00027 0.00003 0.00015 0.00024 0.00000 0.00016 0.00024 0.00000 0.00020 0.00031 0.00018 -0.00005 0.00006 -0.00007 -0.00003 0.00008 -0.00005 -0.00008 -0.00005 -0.00012 -0.00021 -0.00018 -0.00026 0.00016 0.00019 0.00011 0.00013 0.00011 0.00020 0.00027 0.00025 0.00034 -0.00019 -0.00022 -0.00012 -0.00013 -0.00002 -0.00005 -0.00023 -0.00012 -0.00016 -0.00024 -0.00013 -0.00016 2.77807 1.87013 2.66101 2.79484 2.67041 2.79397 2.35967 2.36219 2.74296 2.83261 2.65404 2.85530 2.63695 2.94259 2.93710 2.06768 2.92611 2.95068 2.07037 2.07976 2.08083 2.97816 2.09094 2.08326 2.08828 2.08428 2.08452 2.07743 2.08457 2.07782 2.08463 1.90595 1.98961 1.98922 1.82812 2.03646 2.15213 1.85206 2.05350 2.15977 1.75844 1.87623 1.93736 1.78304 2.08573 1.99771 1.75843 1.86274 1.92784 1.77785 2.07245 2.03432 1.62394 1.95831 1.97852 1.96202 1.98755 1.93562 1.84738 1.97129 1.94012 1.79927 1.93200 1.96501 1.78042 1.94832 1.92443 1.98576 1.92063 1.90180 2.17772 1.89606 2.20814 2.17405 1.88862 2.21984 1.92326 1.93024 1.82625 1.90489 1.93860 1.93987 1.93178 1.82748 1.92334 1.94027 1.90369 1.93667 3.03527 -1.29180 0.93648 0.04697 -3.04339 1.09295 -1.01473 -3.10502 0.08442 -3.02015 -0.98401 -3.07629 1.12322 -0.05012 2.45504 2.39599 -1.38204 0.65047 -1.20902 2.87713 -1.73643 2.68727 0.49023 -2.94316 0.25080 -0.63680 2.55715 -0.57163 1.27834 -2.77750 -3.02768 -1.17771 1.04964 -2.93152 0.24835 -0.54682 2.63304 -0.95384 -2.97373 1.10007 0.97883 -1.04106 3.03274 -3.07925 1.18404 -1.02534 -2.96693 1.24241 -0.86285 1.47411 -0.59974 -2.70500 -0.80623 -2.88007 1.29786 0.91371 2.93043 -1.13261 -1.00320 1.01353 -3.04951 3.01954 -1.24692 0.97323 -1.17455 0.95221 3.06876 0.66150 2.78827 -1.37837 2.94560 -1.21082 0.90573 -2.01958 2.16280 0.02304 -0.03410 -2.13492 2.00851 2.04845 -0.05237 -2.19213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000017 0.003131 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.127301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 15 15 15 16 16 16 11 24 13 15 14 16 13 14 7 8 13 9 14 10 11 17 10 12 18 19 20 12 21 22 23 25 26 27 28 29 30 1.47 0.9896 1.4083 1.4788 1.4132 1.4784 1.2487 1.25 1.4513 1.4989 1.4044 1.5112 1.3955 1.5572 1.5543 1.0942 1.5484 1.5614 1.0956 1.1006 1.1011 1.576 1.1065 1.1024 1.1051 1.103 1.1031 1.0993 1.1031 1.0996 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 11 13 14 7 7 8 6 6 9 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 19 1 1 1 8 8 12 9 9 9 11 11 22 2 2 4 3 3 5 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 24 15 16 8 13 13 9 14 14 10 11 17 11 17 17 10 12 18 12 18 18 9 19 20 19 20 20 8 12 21 12 21 21 11 22 23 22 23 23 4 6 6 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 109.2003 113.9826 113.9712 104.7595 116.6903 123.3192 106.1075 117.6598 123.7232 100.7369 107.5064 111.0094 102.1594 119.5055 114.4598 100.7416 106.7199 110.4465 101.8741 118.7545 116.5599 93.0483 112.1991 113.3551 112.4193 113.886 110.8987 105.8482 112.9495 111.1603 103.0963 110.697 112.5773 102.0078 111.6374 110.2566 113.7751 110.0504 108.9604 124.7688 108.6412 126.5167 124.5641 108.2094 127.1871 110.2001 110.5989 104.641 109.1389 111.0697 111.1397 110.6887 104.7157 110.1968 111.1655 109.0719 110.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 24 15 15 13 13 13 16 16 14 14 14 8 8 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 14 14 14 6 6 9 9 6 6 6 11 11 11 17 17 17 6 6 6 10 10 10 17 17 17 7 7 7 12 12 12 18 18 18 7 7 7 10 10 10 18 18 18 1 1 1 8 8 8 21 21 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 13 13 15 15 15 14 14 16 16 16 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 12 21 4 6 25 26 27 5 7 28 29 30 9 14 9 14 10 11 17 10 11 17 2 4 2 4 10 12 18 10 12 18 3 5 3 5 9 19 20 9 19 20 9 19 20 1 12 21 1 12 21 1 12 21 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 9 22 23 9 22 23 9 22 173.9406 -73.9737 53.6865 2.7135 -174.3432 62.5829 -58.1805 -177.9423 4.8521 -173.0031 -56.2807 -176.1633 64.4552 -2.8843 140.6082 137.3117 -79.1957 37.2815 -69.2538 164.8569 -99.5253 153.9394 28.0502 -168.6019 14.4066 -36.4024 146.606 -32.7466 73.2549 -159.1371 -173.4344 -67.4329 60.1751 -167.9509 14.2661 -31.3605 150.8565 -54.6614 -170.3976 63.0278 56.0742 -59.662 173.7634 -176.437 67.8268 -58.7478 -170.0043 71.167 -49.4481 84.4627 -34.366 -154.9811 -46.1917 -165.0204 74.3644 52.356 167.9039 -64.8866 -57.467 58.081 -174.7095 172.9979 -71.4542 55.7553 -67.3044 54.5515 175.8157 37.8858 159.7417 -78.9941 168.7813 -69.3628 51.9014 -115.7059 123.9202 1.3228 -1.9407 -122.3145 115.088 117.3809 -2.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.10669999999988 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738588 0.000000 5.422182 5.715500 0.000000 5.974844 2.283597 4.600362 0.000000 5.739887 4.624046 2.284651 3.292450 0.000000 3.663584 2.275952 3.541583 2.393409 2.873033 0.000000 4.170422 3.536414 2.269234 2.857783 2.390735 1.445719 0.000000 2.375751 2.651538 4.333366 3.657601 4.214276 1.523802 2.351318 0.000000 3.402783 4.335389 2.654818 4.190363 3.682265 2.374641 1.529990 2.252529 0.000000 2.968229 3.602896 4.137004 4.130436 4.698086 2.397318 2.360402 1.553718 1.553134 0.000000 1.429908 3.994787 4.148892 4.824506 4.310045 2.436954 2.879052 1.570007 2.424708 2.428612 0.000000 2.463012 4.923879 3.069970 5.145915 4.019973 2.902823 2.506592 2.450413 1.554154 2.412020 1.555765 0.000000 4.838481 1.388640 4.484460 1.201783 3.382119 1.443900 2.404281 2.533364 3.529768 3.250677 3.769386 4.314258 0.000000 5.021848 4.488909 1.391922 3.363645 1.202379 2.410256 1.435688 3.534309 2.550393 3.723655 3.622847 3.055900 3.235400 0.000000 6.114182 1.454535 6.880895 2.694933 5.532751 3.617345 4.779961 4.100326 5.704686 4.955256 5.426624 6.365877 2.401572 5.596567 0.000000 6.724656 6.881309 1.454011 5.493252 2.695840 4.788528 3.604998 5.717286 4.104367 5.588823 5.442428 4.373939 5.587287 2.403038 7.931589 0.000000 2.600659 2.238564 5.396301 3.906119 5.021149 2.204863 3.323760 1.102811 3.317788 2.292485 2.269890 3.451467 2.716209 4.491038 3.576337 6.755327 0.000000 4.306331 5.231171 2.509312 4.770912 4.087282 3.323910 2.164411 3.315475 1.101104 2.296650 3.447846 2.268570 4.317347 2.887640 6.528783 3.845866 4.344987 0.000000 2.699380 4.423264 4.886304 5.200335 5.675479 3.397421 3.375052 2.227176 2.236020 1.100950 2.698121 2.666440 4.274660 4.658103 5.752270 6.330215 2.724737 2.770381 0.000000 3.970827 3.448452 4.572300 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4.376215 5.383823 2.572049 4.689819 4.129547 3.308670 2.154269 3.311081 1.095574 2.286907 3.458381 2.273368 4.338171 2.887527 6.643075 3.981990 4.337388 0.000000 2.716896 4.668961 4.979946 5.189320 5.647907 3.352440 3.354866 2.220597 2.215531 1.100553 2.659817 2.639599 4.322909 4.647806 6.001515 6.450910 2.742674 2.749874 0.000000 4.017659 3.693957 4.558597 3.755377 4.957347 2.646991 2.670053 2.235360 2.234016 1.101142 3.431007 3.431362 3.142934 4.035815 4.827635 5.999721 2.709965 2.684185 1.813371 0.000000 2.135310 4.047636 4.533761 4.874745 4.003008 2.633017 3.181835 2.203568 3.196910 3.378203 1.106489 2.246539 3.828570 3.693467 5.454335 5.610275 2.694411 4.210542 3.746673 4.297841 0.000000 3.331821 5.508880 2.833391 5.352158 3.604874 3.331051 2.682827 3.251385 2.218758 3.389366 2.258273 1.102419 4.690804 2.803773 6.911477 3.892632 4.249493 2.709866 3.725894 4.322045 2.445817 0.000000 2.547784 5.899542 4.059855 6.099249 5.104400 3.916332 3.438238 3.166135 2.203219 2.809032 2.213378 1.105086 5.287503 4.117743 7.362060 5.305440 4.050612 2.589477 2.593609 3.840981 3.003128 1.796721 0.000000 0.989642 5.678192 6.056834 6.804548 6.176995 4.451139 4.822961 3.288820 4.073969 3.877495 2.024154 2.835239 5.675123 5.584773 7.104013 7.237033 3.535910 4.898830 3.529497 4.922038 2.369300 3.396578 2.668470 0.000000 6.857930 2.128381 6.831945 2.765380 5.006801 3.963885 5.084923 4.844497 6.257204 5.832216 5.955009 6.837889 2.723197 5.469124 1.102974 7.602401 4.485131 7.059483 6.745147 5.570177 5.707617 7.119972 7.815194 7.595797 0.000000 6.840906 2.133472 6.954349 2.678510 5.625429 4.009574 5.022841 4.661338 5.970139 5.258843 6.069322 6.842287 2.696545 5.731945 1.103102 7.915778 4.248647 6.658059 6.111095 4.702655 6.149445 7.340235 7.700487 7.718397 1.797551 0.000000 6.418156 2.053636 7.727935 3.808529 6.195390 4.337494 5.659224 4.667843 6.492577 5.659813 5.874867 6.998138 3.308690 6.397597 1.099346 8.725687 3.945270 7.374125 6.363685 5.377178 5.786099 7.509482 7.824208 7.216853 1.815749 1.816616 0.000000 6.991909 6.951620 2.134236 5.575851 2.643876 5.027549 3.998105 5.988315 4.680246 6.113801 5.633212 4.721509 5.721691 2.686595 7.907206 1.103117 6.952310 4.621918 6.865410 6.552067 5.391837 3.845609 5.472161 7.116279 7.644937 8.190818 8.813740 0.000000 7.458103 7.731442 2.054423 6.179300 3.809034 5.660994 4.328991 6.462233 4.629304 6.135028 6.202963 4.951793 6.400935 3.313105 8.727186 1.099553 7.513986 4.148928 6.777682 6.466405 6.269867 4.242327 5.465031 7.632553 8.620275 8.824900 9.673901 1.817079 0.000000 7.718937 6.847239 2.128111 4.990677 2.805916 5.104606 3.954406 6.246355 4.803914 6.128441 6.314052 5.392069 5.482141 2.740078 7.613794 1.103158 7.186097 4.546381 6.992618 6.267633 6.260637 4.791146 6.169503 8.041877 7.362610 7.664704 8.630273 1.796966 1.814833 0.000000 0.6118286 0.4876790 0.3087505 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7140 LenP2D= 23825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.48D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.536600019700 -835.328282625248 0.208317394452 -835.794796219412 -0.466513594164 -835.838637768188 -0.043841548776 -835.894600924412 -0.055963156224 -835.903167482006 -0.008566557594 -835.903777714658 -0.000610232652 -835.903812566098 -0.000034851440 -835.903815707534 -0.000003141436 -835.904088201433 -0.000272493899 -835.904088097745 0.000000103687 -835.904088568166 -0.000000470421 -835.904088755973 -0.000000187807 -835.904088787002 -0.000000031028 -835.904088788430 -0.000000001428 -835.904088788518 -0.000000000088 -835.904088788546 -0.000000000028 -835.904088788549 -0.000000000003 -835.904088789 18 8.328443104827e+02 -4.420082837283e+03 1.520604390675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15228814e-01 1.53327344e+00 9.04118200e-03 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017678955 0.019872141 0.004926891 0.005190188 0.013089211 -0.003444056 -0.000760622 0.011476379 0.010835224 -0.027739963 -0.059055906 0.018372097 0.012565142 -0.047999460 -0.047041978 0.029616253 -0.011445267 0.015946865 -0.026784791 0.004512766 -0.014925749 -0.007591462 0.001426359 -0.011072133 0.000377384 -0.002243905 0.008816873 -0.002504609 -0.000212274 -0.000432867 0.004725471 -0.007331764 0.007020730 -0.009966048 -0.006186950 -0.003394227 0.010423464 0.063906567 -0.023660326 0.006326688 0.045595499 0.053205964 0.005089634 0.003729277 0.000939773 -0.004128138 0.004616883 0.000900451 -0.008028684 -0.002556660 -0.002292070 0.003169410 0.000017350 -0.002327242 -0.002026910 0.001672421 -0.004076317 -0.000032003 -0.005430240 -0.000659607 -0.000352888 -0.006935027 0.001528320 -0.001509337 -0.002945400 0.000522830 0.003153344 0.001102111 0.002256767 -0.003109406 0.007019195 -0.006547371 0.002290789 -0.005854943 -0.003184012 0.001662778 -0.004722934 0.002612439 0.005947918 -0.004478198 -0.000204928 -0.002505963 -0.002442939 -0.004086626 -0.007097672 -0.002311560 -0.001123051 -0.004078924 -0.005882732 0.000587336 0.063906567 0.016197355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.922392041417 -835.922444790764 -0.000052749346 -835.922657210686 -0.000212419923 -835.922652656220 0.000004554466 -835.922658051183 -0.000005394962 -835.922658087787 -0.000000036604 -835.922658147888 -0.000000060101 -835.922658150903 -0.000000003015 -835.922658151023 -0.000000000119 -835.922658151103 -0.000000000080 -835.922658151107 -0.000000000004 -835.922658151 11 8.322423359569e+02 -4.401450761412e+03 1.511601832089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800757 -18.799771 -18.773784 -18.745919 -18.744345 -14.067697 -14.064811 -10.040757 -10.039129 -9.967248 -9.960909 -9.956346 -9.946754 -9.946571 -9.914429 -9.912115 -1.015884 -1.002470 -0.951404 -0.939319 -0.923336 -0.921506 -0.795025 -0.776396 -0.669346 -0.663253 -0.656310 -0.625394 -0.580886 -0.553852 -0.541325 -0.489379 -0.485413 -0.474984 -0.464819 -0.445109 -0.430095 -0.419910 -0.416800 -0.402181 -0.397078 -0.389485 -0.380005 -0.372200 -0.362754 -0.358345 -0.355510 -0.350244 -0.338074 -0.334554 -0.319688 -0.306522 -0.304281 -0.289804 -0.262199 -0.249319 -0.244970 -0.233015 -0.229016 -0.220395 -0.191042 -0.018593 -0.010807 0.018225 0.026700 0.045232 0.074131 0.079282 0.088402 0.097409 0.099950 0.101761 0.109385 0.117168 0.124021 0.130066 0.139075 0.140668 0.153490 0.158533 0.172557 0.176801 0.178019 0.180292 0.187719 0.196501 0.196853 0.204591 0.220543 0.233848 0.236191 0.240072 0.249503 0.253586 0.271294 0.278428 0.282535 0.286600 0.295621 0.298321 0.314283 0.324112 0.331406 0.351570 0.362719 0.373042 0.383546 0.395138 0.403391 0.405409 0.418828 0.430748 0.438186 0.451232 0.455607 0.480071 0.497817 0.509002 0.513615 0.521317 0.552108 0.579250 0.618001 0.625366 0.656227 0.663100 0.688944 0.702706 0.719162 0.742458 0.764782 0.765656 0.782997 0.798799 0.809999 0.834007 0.838805 0.852819 0.869630 0.874287 0.886362 0.918097 0.934922 0.943984 0.963643 0.981869 1.022510 1.028288 1.042691 1.047635 1.054016 1.064938 1.072062 1.089924 1.101353 1.120175 1.130749 1.161016 1.176024 1.202818 1.224720 1.240111 1.310923 1.372266 1.441503 1.521385 1.528223 1.667988 1.680008 1.713587 1.723027 1.761695 22.371035 22.392896 22.480967 22.505325 22.510004 22.552171 22.601601 22.638022 22.649853 31.500373 31.504547 41.501677 41.511632 41.522307 41.552835 41.565740 29.116495 29.116534 29.118326 29.117135 29.117197 22.046441 22.046081 15.958355 15.958019 15.959963 15.958712 15.957141 15.958776 15.958751 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2.372742 2.420463 2.358169 2.491072 2.573618 2.677495 2.662699 2.614014 2.735975 2.726716 2.734328 2.782111 3.058800 2.893075 2.902618 2.758902 2.918974 2.732233 2.890575 2.917807 3.058915 2.700817 2.929779 2.682217 2.650306 2.657942 2.678747 2.789547 2.703305 2.778751 2.837563 2.820259 2.904015 2.841402 2.847639 2.792556 2.830653 3.214497 3.276333 3.085900 4.043458 4.108077 5.050353 5.134783 5.081167 5.226553 5.351922 57.395841 57.394182 57.418491 57.392433 57.391492 57.413730 57.413070 57.371644 57.375787 80.084741 80.058275 105.848578 105.847916 105.847697 105.843118 105.840119 8.322423359570D+02 PT2737S 2018-03-23T18:53:13.000+01:00 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.438970 -0.299183 -0.299611 -0.192436 -0.192566 -0.159514 -0.129663 -0.190328 -0.154755 -0.518802 -0.134163 -0.493241 0.294498 0.280314 -0.497094 -0.499304 0.315475 0.282328 0.253991 0.265804 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0.6859 -3.7078 -36.6210 -75.9026 -24.9214 -18.7919 -637.0483 -466.5370 -326.8530 11.8497 -33.1419 7.6382 0 -835.9226582 4.578E-9 4.024E-5 8.3542883,-4.9452755,-3.4090128,-6.3288664,0.6026895,-2.8542355 C01 [X(C9H14N2O5)] -0.2766119 1.5598468 0.0372196 @ -0.000003184 0.000046420 0.000005095 -0.000136964 0.000024436 -0.000003340 0.000061375 0.000028338 -0.000018212 -0.000002794 0.000029520 0.000002137 0.000006558 0.000005629 -0.000015499 0.000043614 -0.000005277 -0.000082466 -0.000105681 0.000148940 0.000022089 -0.000031456 0.000005758 0.000045587 -0.000001854 -0.000168673 -0.000051642 0.000036848 0.000032414 -0.000005714 -0.000018563 -0.000029950 -0.000028240 0.000012041 0.000016901 0.000045347 0.000119964 -0.000047307 -0.000009565 -0.000017895 -0.000024079 0.000073129 0.000060964 -0.000045941 0.000003712 -0.000037583 -0.000039914 0.000001417 -0.000005238 -0.000002891 -0.000001254 0.000004480 0.000014347 0.000015315 -0.000005470 0.000003364 0.000007564 -0.000007181 -0.000001226 0.000001590 0.000001522 0.000001515 0.000005667 -0.000005348 -0.000009951 0.000011079 0.000008647 -0.000005141 -0.000005002 0.000015562 -0.000004173 0.000007698 0.000001219 0.000010395 -0.000008899 -0.000003650 0.000002830 -0.000015500 -0.000008064 0.000007096 -0.000007450 -0.000000118 0.000005986 0.000005072 0.000014526 0.000000499 0.000009745 0.000003723 0.000000136 -0.000009461 216.10669999999988 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281319 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14274.inp" -scrdir="/scratch/" chk=000281319-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 000281319 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000375 0.000091 0.054759 0.020421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.6839149916 188 440 188 61 61 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 30 30 30 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 0 216.10669999999988 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858720 0.000000 5.719558 5.741902 0.000000 6.033189 2.355459 4.392225 0.000000 5.782264 4.414012 2.358808 3.118103 0.000000 3.717060 2.284743 3.624078 2.370344 2.853410 0.000000 4.201754 3.624429 2.275327 2.829103 2.370344 1.451291 0.000000 2.413421 2.798240 4.448926 3.674276 4.162967 1.498906 2.336955 0.000000 3.475503 4.480983 2.768024 4.135687 3.701116 2.367924 1.511234 2.253619 0.000000 3.019422 3.829902 4.213697 4.110260 4.674850 2.353981 2.356614 1.557185 1.548399 0.000000 1.470010 4.053119 4.386102 4.831972 4.313582 2.462539 2.854945 1.554273 2.438374 2.420779 0.000000 2.539923 5.017784 3.311013 5.113410 4.047014 2.926290 2.465702 2.451418 1.561446 2.414666 1.575958 0.000000 4.884107 1.408313 4.437593 1.248675 3.227175 1.404393 2.430953 2.555712 3.552117 3.296663 3.767723 4.319929 0.000000 5.142444 4.438760 1.413205 3.202886 1.249988 2.435982 1.395499 3.543019 2.563770 3.714584 3.699120 3.119716 3.158029 0.000000 6.289146 1.478849 6.821900 2.741437 5.281531 3.635700 4.844570 4.261337 5.824889 5.162512 5.527001 6.467318 2.421443 5.500483 0.000000 7.004132 6.825755 1.478428 5.254176 2.743748 4.851257 3.624821 5.812330 4.238674 5.686004 5.649380 4.598516 5.501377 2.424993 7.771552 0.000000 2.616081 2.383290 5.485094 3.933627 4.926004 2.149394 3.300304 1.094163 3.313926 2.302238 2.240817 3.448499 2.719248 4.473459 3.767518 6.816406 0.000000 4.376214 5.383823 2.572049 4.689820 4.129546 3.308670 2.154269 3.311081 1.095574 2.286907 3.458382 2.273367 4.338171 2.887526 6.643076 3.981989 4.337389 0.000000 2.716896 4.668960 4.979947 5.189320 5.647907 3.352439 3.354866 2.220596 2.215531 1.100552 2.659818 2.639600 4.322908 4.647805 6.001514 6.450910 2.742673 2.749875 0.000000 4.017659 3.693957 4.558597 3.755377 4.957346 2.646991 2.670053 2.235359 2.234016 1.101141 3.431007 3.431361 3.142934 4.035814 4.827635 5.999721 2.709966 2.684185 1.813371 0.000000 2.135310 4.047636 4.533761 4.874745 4.003008 2.633017 3.181835 2.203569 3.196910 3.378204 1.106489 2.246538 3.828570 3.693468 5.454336 5.610275 2.694412 4.210542 3.746673 4.297841 0.000000 3.331821 5.508880 2.833391 5.352158 3.604874 3.331051 2.682827 3.251384 2.218758 3.389366 2.258274 1.102419 4.690804 2.803772 6.911477 3.892631 4.249493 2.709866 3.725895 4.322045 2.445817 0.000000 2.547784 5.899542 4.059855 6.099249 5.104399 3.916331 3.438237 3.166135 2.203219 2.809032 2.213378 1.105086 5.287503 4.117742 7.362059 5.305440 4.050612 2.589477 2.593610 3.840980 3.003127 1.796721 0.000000 0.989642 5.678192 6.056834 6.804548 6.176994 4.451139 4.822962 3.288820 4.073970 3.877495 2.024153 2.835239 5.675123 5.584773 7.104013 7.237033 3.535909 4.898830 3.529497 4.922037 2.369299 3.396578 2.668470 0.000000 6.857930 2.128382 6.831945 2.765379 5.006802 3.963885 5.084923 4.844498 6.257204 5.832216 5.955009 6.837889 2.723196 5.469124 1.102974 7.602401 4.485132 7.059483 6.745146 5.570177 5.707618 7.119972 7.815194 7.595797 0.000000 6.840906 2.133472 6.954349 2.678511 5.625430 4.009575 5.022841 4.661338 5.970140 5.258844 6.069322 6.842286 2.696546 5.731946 1.103102 7.915779 4.248647 6.658059 6.111094 4.702655 6.149446 7.340235 7.700487 7.718397 1.797551 0.000000 6.418155 2.053636 7.727935 3.808528 6.195390 4.337493 5.659224 4.667843 6.492577 5.659813 5.874867 6.998138 3.308690 6.397597 1.099346 8.725687 3.945270 7.374125 6.363684 5.377178 5.786099 7.509482 7.824207 7.216852 1.815749 1.816615 0.000000 6.991909 6.951621 2.134236 5.575851 2.643875 5.027550 3.998106 5.988315 4.680246 6.113802 5.633213 4.721509 5.721691 2.686595 7.907206 1.103117 6.952310 4.621918 6.865410 6.552067 5.391838 3.845609 5.472160 7.116279 7.644937 8.190818 8.813740 0.000000 7.458103 7.731443 2.054423 6.179301 3.809034 5.660994 4.328991 6.462233 4.629304 6.135028 6.202963 4.951793 6.400935 3.313105 8.727187 1.099553 7.513986 4.148928 6.777682 6.466405 6.269867 4.242326 5.465031 7.632553 8.620275 8.824901 9.673901 1.817079 0.000000 7.718937 6.847240 2.128111 4.990677 2.805916 5.104606 3.954406 6.246355 4.803914 6.128442 6.314053 5.392069 5.482141 2.740078 7.613795 1.103158 7.186097 4.546380 6.992618 6.267632 6.260638 4.791146 6.169502 8.041878 7.362610 7.664705 8.630273 1.796966 1.814833 0.000000 C9H14N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:16,15,10,12,9,8,11,14,13,7,6,1,5,4,3,2/CRV:8.3,9.3,13.1,14.1/rA:30OOOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s8;s9s11;s2s4s6;s3s5s7;s2;s3;s8;s9;s10;s10;s11;s12;s12;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6118287 0.4876789 0.3087505 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= 7750 NPrTT= 39718 LenC2= 7140 LenP2D= 23825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.48D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.546253973283 -835.221049908032 0.325204065251 -835.793363165195 -0.572313257163 -835.874143838792 -0.080780673597 -835.908805434503 -0.034661595711 -835.921711960127 -0.012906525624 -835.922327452158 -0.000615492031 -835.922361605101 -0.000034152943 -835.922365959910 -0.000004354809 -835.922596029158 -0.000230069248 -835.922595006258 0.000001022900 -835.922596418349 -0.000001412091 -835.922596438546 -0.000000020197 -835.922596464285 -0.000000025739 -835.922596467030 -0.000000002744 -835.922596467201 -0.000000000171 -835.922596467206 -0.000000000006 -835.922596467219 -0.000000000012 -835.922596467 18 8.322425762035e+02 -4.401450916630e+03 1.511601828967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 1.55D+02 5.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.10D+02 3.69D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 2.12D-01 5.48D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 6.67D-05 7.65D-04. 60 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 1.03D-08 1.12D-05. 5 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 1.35D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 3.69D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.368 -0.774 133.034 -0.132 2.901 95.425 217.703 3.582 226.544 -5.183 10.757 171.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1650.900S 2018-03-23T19:00:13.000+01:00 -18.80075 -18.79978 -18.77377 -18.74593 -18.74436 -14.06770 -14.06481 -10.04076 -10.03914 -9.96723 -9.96090 -9.95634 -9.94675 -9.94657 -9.91443 -9.91209 -1.01589 -1.00247 -0.95140 -0.93931 -0.92334 -0.92151 -0.79503 -0.77638 -0.66934 -0.66325 -0.65631 -0.62539 -0.58089 -0.55385 -0.54132 -0.48938 -0.48542 -0.47497 -0.46481 -0.44510 -0.43010 -0.41991 -0.41680 -0.40218 -0.39708 -0.38949 -0.38001 -0.37220 -0.36276 -0.35835 -0.35551 -0.35024 -0.33807 -0.33455 -0.31968 -0.30652 -0.30428 -0.28980 -0.26220 -0.24932 -0.24497 -0.23301 -0.22902 -0.22040 -0.19105 -0.01860 -0.01082 0.01823 0.02670 0.04523 0.07413 0.07929 0.08839 0.09742 0.09995 0.10177 0.10939 0.11717 0.12402 0.13007 0.13908 0.14067 0.15349 0.15852 0.17256 0.17679 0.17801 0.18028 0.18771 0.19650 0.19685 0.20459 0.22055 0.23386 0.23617 0.24004 0.24949 0.25358 0.27128 0.27843 0.28253 0.28660 0.29562 0.29832 0.31427 0.32412 0.33142 0.35156 0.36271 0.37305 0.38353 0.39514 0.40341 0.40540 0.41883 0.43074 0.43819 0.45114 0.45562 0.48007 0.49783 0.50904 0.51362 0.52132 0.55211 0.57926 0.61798 0.62535 0.65623 0.66309 0.68894 0.70270 0.71917 0.74244 0.76478 0.76566 0.78300 0.79880 0.80998 0.83402 0.83878 0.85280 0.86964 0.87428 0.88635 0.91809 0.93492 0.94400 0.96366 0.98190 1.02254 1.02832 1.04268 1.04763 1.05401 1.06494 1.07206 1.08993 1.10135 1.12021 1.13076 1.16103 1.17602 1.20281 1.22471 1.24010 1.31090 1.37228 1.44151 1.52139 1.52822 1.66796 1.68000 1.71358 1.72302 1.76166 22.37103 22.39288 22.48098 22.50532 22.51000 22.55218 22.60161 22.63802 22.64986 31.50037 31.50455 41.50168 41.51164 41.52230 41.55282 41.56573 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.445947 -0.304351 -0.308363 -0.238188 -0.241267 -0.123210 -0.108802 -0.194714 -0.164518 -0.513291 -0.115440 -0.489434 0.303098 0.294066 -0.492208 -0.492670 0.314863 0.290430 0.255085 0.270126 0.247557 0.246406 0.237001 0.345739 0.245096 0.240740 0.229694 0.240266 0.227743 0.244496 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 O O N N C C C C C C C C C -0.100208 -0.304351 -0.308363 -0.238188 -0.241267 -0.123210 -0.108802 0.120149 0.125912 0.011919 0.132117 -0.006028 0.303098 0.294066 0.223321 0.219835 0.00000 -4.71554850e-01 1.51118814e+00 6.71006588e-02 1.46367918e+02 -7.73890690e-01 1.33033688e+02 -1.31742393e-01 2.90104257e+00 9.54253799e+01 -6.3335 -4.9748 0.0006 0.0008 0.0008 8.1574 58.3843 62.1967 74.9721 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 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 58.3685 62.1879 74.9654 84.2855 91.0084 102.2635 127.0245 129.1274 141.7476 159.4215 182.7597 236.1067 260.5169 281.2180 297.6382 320.9318 361.4865 389.1235 408.6737 470.2933 493.0312 551.3610 604.7391 657.5138 681.2492 696.3085 725.7621 741.9494 802.8944 812.0640 836.3665 879.4943 909.2115 919.7577 939.5219 970.3921 980.9921 996.4956 1029.6270 1045.7351 1076.5366 1084.5372 1096.1208 1115.7739 1118.6905 1119.3938 1141.4237 1146.8938 1160.8142 1164.0889 1189.5805 1212.7047 1241.9211 1264.6016 1269.4028 1282.6034 1298.4300 1312.6906 1318.0210 1375.7739 1428.7391 1429.3349 1449.1812 1451.5000 1451.6365 1467.5820 1469.9685 1471.0887 1650.5600 1680.5723 3001.6082 3002.5577 3017.0639 3022.5237 3052.8408 3093.0867 3102.9091 3104.2179 3132.6851 3141.9280 3144.1400 3145.5280 3171.0993 3576.1395 3.9050 4.3303 3.1612 2.4215 1.5769 1.4537 6.1910 3.7450 2.8556 3.6536 3.7649 1.1454 5.4312 4.1757 4.3300 4.8317 5.8045 4.7111 7.1405 2.4101 2.8113 5.0709 5.1516 4.8423 11.1332 10.1264 6.1014 4.9569 5.3892 3.8104 2.6125 2.2984 3.6885 3.3595 3.0837 1.9197 2.0125 5.6742 1.7312 3.5713 3.0663 3.2598 3.1639 1.5197 1.2770 1.2629 1.4714 1.4320 1.5021 1.4795 1.5552 1.4951 2.0430 1.4598 1.5766 1.4809 1.5425 3.6170 2.6237 1.5404 1.1838 1.1881 1.0856 1.0504 1.0547 1.1028 1.0529 1.0531 10.8966 11.1383 1.0294 1.0295 1.0713 1.0769 1.0601 1.1042 1.1047 1.1048 1.1081 1.1046 1.1046 1.0914 1.0921 1.0666 0.0078 0.0099 0.0105 0.0101 0.0077 0.0090 0.0589 0.0368 0.0338 0.0547 0.0741 0.0376 0.2172 0.1946 0.2260 0.2932 0.4469 0.4203 0.7026 0.3141 0.4026 0.9082 1.1100 1.2334 3.0443 2.8927 1.8935 1.6077 2.0469 1.4805 1.0767 1.0475 1.7965 1.6744 1.6038 1.0651 1.1411 3.3198 1.0813 2.3010 2.0937 2.2591 2.2397 1.1147 0.9416 0.9323 1.1295 1.1098 1.1925 1.1813 1.2966 1.2955 1.8566 1.3754 1.4968 1.4354 1.5322 3.6722 2.6854 1.7178 1.4238 1.4301 1.3433 1.3038 1.3094 1.3994 1.3405 1.3427 17.4906 18.5346 5.4647 5.4683 5.7457 5.7963 5.8213 6.2242 6.2668 6.2726 6.4072 6.4245 6.4338 6.3622 6.4703 8.0365 0.9756 7.6699 0.7478 0.7897 2.5636 0.1531 0.2639 3.0366 1.9378 5.9217 2.3956 150.4133 4.2087 25.1718 14.7161 18.8333 3.0844 8.2957 3.1956 3.4676 7.1619 2.4914 8.5064 9.2792 28.7776 1.3270 7.4424 2.3049 24.0594 5.3840 7.6901 5.2289 31.3019 3.9472 6.2481 28.1383 34.2347 43.7535 60.2329 93.8208 13.5845 303.7187 123.1505 92.9226 13.4770 2.3285 103.0946 20.0572 0.8712 17.8147 11.0833 33.7868 164.0008 38.1680 17.8606 32.1759 19.1269 164.5958 108.9960 5.9401 36.1587 52.3272 11.1314 9.6122 21.1993 11.0667 13.7113 10.4228 152.7514 430.9199 53.8343 40.7648 28.9725 22.9045 11.6884 19.8653 26.1393 26.9583 12.9147 17.7242 17.0168 7.1150 0.3057 6.8618 8 8 8 8 8 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