Gaussian 09 GINC-KIMIK2022 CBGUSER 000264777 EM64L-G09RevD.01 5-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 240.17599999999987 0 1 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18277.inp" -scrdir="/scratch/" chk=000264777.chk nprocshared=4 mem=7GB #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 000264777 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 14 14 15 16 16 16 17 18 18 18 19 19 19 13 18 6 7 9 8 9 7 17 13 17 10 12 8 13 20 11 21 14 16 15 22 15 23 24 25 26 27 28 19 29 30 31 32 33 1.3394 1.4871 1.4382 1.4024 1.4433 1.4021 1.3332 1.3763 1.3531 1.3651 1.379 1.4005 1.4075 1.4465 1.4235 1.0824 1.4042 1.0935 1.4037 1.4927 1.3958 1.0867 1.3971 1.0879 1.0907 1.101 1.0975 1.1005 1.1034 1.5115 1.103 1.103 1.0966 1.1 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 13 6 6 7 8 7 13 2 2 10 2 2 4 3 3 7 2 2 3 6 6 11 10 10 14 6 6 15 1 1 5 11 11 15 12 12 14 11 11 11 25 25 26 4 4 5 1 1 1 19 19 29 18 18 18 31 31 32 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 7 9 9 9 17 17 10 12 12 4 8 8 7 13 13 3 20 20 11 21 21 14 16 16 15 22 22 5 8 8 15 23 23 14 24 24 25 26 27 26 27 27 5 28 28 19 29 30 29 30 30 31 32 33 32 33 33 117.5371 128.3246 126.0062 105.6671 105.9389 114.2819 118.4834 120.2122 118.6832 121.1019 130.3236 105.7165 123.9594 110.1507 133.7581 116.0912 112.5247 121.3183 126.1517 119.4102 120.7297 119.8532 119.7931 119.3952 120.8113 118.7328 121.3378 119.9216 120.7602 118.9445 120.2953 120.0956 120.0911 119.8127 120.8628 119.4191 119.7175 111.255 113.0132 111.2061 107.0408 106.8749 107.1285 126.8877 117.3172 115.7951 102.0664 107.8093 107.8093 114.002 114.0005 110.4605 111.2272 111.5117 111.5201 108.0136 108.0142 106.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 9 9 8 8 17 17 7 7 17 17 13 13 2 2 12 12 2 2 10 10 2 2 4 4 3 3 7 7 6 6 21 21 10 10 16 16 10 10 10 14 14 14 6 6 22 22 11 11 23 23 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 7 7 17 17 13 13 17 17 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 8 19 29 30 10 12 10 12 4 8 4 8 3 20 3 20 7 13 2 20 2 8 5 28 1 8 4 28 11 21 11 21 15 22 15 22 3 13 3 13 1 5 1 5 14 16 14 16 15 23 15 23 25 26 27 25 26 27 14 24 14 24 12 24 12 24 31 32 33 31 32 33 31 32 33 -0.0893 179.9077 -179.9601 -59.5912 59.6726 -26.883 153.701 153.7123 -25.7037 0.6803 -179.0653 -179.8198 0.4345 179.245 -1.5446 -0.27 178.9404 0.313 -179.6188 -0.0275 -179.1921 -179.2945 0.4104 -0.2731 179.8182 -179.8914 0.1117 0.0202 179.9301 -179.1597 1.7999 0.242 -178.7984 178.8346 -2.1853 -0.576 178.4041 -0.4782 179.4669 179.7555 -0.2993 -0.0494 179.9476 -179.9781 0.0189 0.3229 -179.8846 179.3718 -0.8357 -0.5479 179.7324 179.6626 -0.0571 55.9564 176.4105 -63.0572 -124.2533 -3.7991 116.7331 0.3485 -179.9301 -178.6464 1.075 0.2084 -179.5122 179.9288 0.2083 -179.8137 -59.1709 59.5369 64.2388 -175.1183 -56.4106 -63.8668 56.776 175.4838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8700 LenP2D= 28186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.11D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00614 0.00861 0.01186 0.01310 0.01561 0.01602 0.01662 0.01697 0.01806 0.01856 0.01969 0.02027 0.02042 0.02055 0.02063 0.02084 0.02085 0.02113 0.02121 0.02136 0.02158 0.02493 0.04712 0.05466 0.05487 0.05718 0.05848 0.07193 0.07282 0.10942 0.13400 0.13664 0.15105 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16051 0.16112 0.21753 0.21964 0.22510 0.23203 0.23447 0.23540 0.24089 0.24623 0.24999 0.25000 0.25008 0.25061 0.26110 0.28584 0.30818 0.32240 0.33289 0.33326 0.33356 0.33584 0.33642 0.33654 0.33689 0.33854 0.34020 0.34100 0.34465 0.34756 0.34956 0.35144 0.35532 0.35778 0.36959 0.39798 0.40725 0.41266 0.41485 0.41691 0.43800 0.44785 0.45139 0.46008 0.46758 0.48201 0.48752 0.50247 0.52038 0.55149 0.57991 RFO step: Lambda=-3.28075434D-07. 1 2 0.00119622 0.00000071 0.00000032 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 R32 R33 R34 R35 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 A58 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 2.58495 2.83112 2.71939 2.65913 2.67073 2.65860 2.53308 2.57946 2.57219 2.57556 2.59052 2.67127 2.67893 2.70522 2.68953 2.05394 2.67769 2.06650 2.67792 2.87014 2.66189 2.06852 2.67126 2.07108 2.06979 2.08907 2.08469 2.09032 2.06668 2.88091 2.08723 2.08742 2.08896 2.08455 2.08448 2.04824 2.24406 2.19761 1.84147 1.81548 1.96506 2.06959 2.09921 2.08180 2.10216 2.24621 1.83976 2.19720 1.93753 2.32806 2.01760 1.99044 2.12366 2.16841 2.10170 2.08212 2.09901 2.07535 2.09346 2.11437 2.07932 2.10895 2.09456 2.10279 2.08736 2.09304 2.10331 2.08743 2.09239 2.10427 2.08510 2.09368 1.93970 1.94575 1.94077 1.88493 1.86796 1.88153 2.22388 2.03373 2.02557 1.85000 1.89224 1.89086 1.97032 1.97028 1.88715 1.91375 1.93604 1.93511 1.89346 1.89345 1.89098 0.00117 3.14132 -3.12171 -1.00176 1.04233 -0.46056 2.68589 2.69193 -0.44480 0.01512 -3.12048 -3.13563 0.01195 3.12413 -0.05508 -0.00861 3.09536 0.00692 -3.13490 0.00111 -3.10175 -3.12863 0.00583 -0.00274 3.14054 3.13972 -0.00042 0.00023 3.14014 -3.12574 0.04405 0.01094 -3.10245 3.11356 -0.05698 -0.02317 3.08947 -0.01213 3.12964 3.13523 -0.00618 0.00473 -3.13830 -3.13710 0.00306 0.00760 -3.13828 3.12072 -0.02516 -0.01383 3.13763 3.13210 0.00039 0.97901 3.08287 -1.10005 -2.16697 -0.06311 2.03716 0.01696 3.14125 -3.09592 0.02836 0.00152 -3.12268 3.13321 0.00901 -3.14016 -1.04920 1.05267 1.07407 -3.11816 -1.01629 -1.07291 1.01805 3.11992 -0.00012 -0.00011 0.00006 -0.00008 -0.00001 -0.00012 -0.00003 -0.00008 -0.00004 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00002 0.00000 0.00006 0.00000 0.00006 -0.00002 0.00007 -0.00001 0.00004 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00007 -0.00012 0.00011 0.00001 0.00002 0.00001 0.00003 -0.00008 0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00008 0.00000 -0.00012 0.00012 -0.00004 -0.00010 0.00004 -0.00007 0.00005 0.00005 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00005 0.00000 0.00003 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00006 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00003 -0.00004 0.00006 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0.00000 0.00003 0.00003 -0.00003 0.00000 0.00019 0.00028 0.00021 -0.00030 -0.00019 -0.00022 -0.00009 -0.00004 0.00013 -0.00014 0.00009 -0.00003 -0.00004 -0.00014 0.00026 0.00054 -0.00003 -0.00007 -0.00004 -0.00004 -0.00036 -0.00060 0.00036 0.00128 0.00120 0.00154 0.00034 -0.00012 0.00017 -0.00029 0.00008 0.00073 0.00023 0.00088 0.00028 -0.00085 0.00014 -0.00099 0.00167 0.00051 -0.00111 0.00004 0.00097 0.00019 -0.00038 0.00018 0.00074 -0.00022 0.00041 -0.00015 -0.00045 -0.00054 0.00001 -0.00008 0.00044 0.00059 -0.00002 0.00013 -0.00162 -0.00068 -0.00099 -0.00006 0.00032 0.00127 -0.00088 0.00007 0.00001 0.00002 0.00010 0.00011 -0.00002 0.00014 -0.00003 0.00013 0.00040 0.00033 0.00038 0.00041 0.00034 0.00039 0.00001 -0.00005 -0.00014 -0.00020 0.00001 0.00007 -0.00015 -0.00009 0.00001 0.00028 -0.00024 0.00001 0.00028 -0.00024 -0.00019 0.00008 -0.00044 2.58465 2.83074 2.71957 2.65897 2.67077 2.65829 2.53301 2.57930 2.57210 2.57544 2.59047 2.67126 2.67900 2.70537 2.68959 2.05394 2.67783 2.06647 2.67806 2.87005 2.66204 2.06848 2.67135 2.07106 2.06985 2.08917 2.08474 2.09040 2.06663 2.88086 2.08720 2.08742 2.08889 2.08469 2.08462 2.04854 2.24356 2.19805 1.84154 1.81560 1.96512 2.06968 2.09895 2.08196 2.10227 2.24622 1.83969 2.19726 1.93752 2.32822 2.01744 1.99033 2.12385 2.16830 2.10165 2.08229 2.09890 2.07537 2.09339 2.11442 2.07925 2.10900 2.09458 2.10283 2.08730 2.09306 2.10328 2.08744 2.09242 2.10430 2.08507 2.09368 1.93989 1.94603 1.94098 1.88462 1.86777 1.88131 2.22379 2.03369 2.02570 1.84986 1.89234 1.89083 1.97028 1.97014 1.88741 1.91429 1.93601 1.93504 1.89342 1.89340 1.89062 0.00057 -3.14151 -3.12043 -1.00056 1.04386 -0.46022 2.68577 2.69210 -0.44510 0.01520 -3.11975 -3.13540 0.01283 3.12441 -0.05592 -0.00847 3.09437 0.00859 -3.13439 0.00000 -3.10171 -3.12767 0.00602 -0.00311 3.14072 3.14046 -0.00064 0.00064 3.13999 -3.12619 0.04351 0.01095 -3.10253 3.11400 -0.05640 -0.02319 3.08960 -0.01375 3.12895 3.13424 -0.00624 0.00505 -3.13703 -3.13798 0.00312 0.00761 -3.13826 3.12083 -0.02504 -0.01385 3.13777 3.13208 0.00051 0.97941 3.08320 -1.09967 -2.16656 -0.06277 2.03755 0.01697 3.14119 -3.09606 0.02816 0.00153 -3.12261 3.13306 0.00893 -3.14015 -1.04892 1.05243 1.07407 -3.11788 -1.01653 -1.07310 1.01813 3.11948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000030 0.003670 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.742028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 14 14 15 16 16 16 17 18 18 18 19 19 19 13 18 6 7 9 8 9 7 17 13 17 10 12 8 13 20 11 21 14 16 15 22 15 23 24 25 26 27 28 19 29 30 31 32 33 1.3679 1.4982 1.439 1.4072 1.4133 1.4069 1.3404 1.365 1.3611 1.3629 1.3708 1.4136 1.4176 1.4315 1.4232 1.0869 1.417 1.0935 1.4171 1.5188 1.4086 1.0946 1.4136 1.096 1.0953 1.1055 1.1032 1.1061 1.0936 1.5245 1.1045 1.1046 1.1054 1.1031 1.1031 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 13 6 6 7 8 7 13 2 2 10 2 2 4 3 3 7 2 2 3 6 6 11 10 10 14 6 6 15 1 1 5 11 11 15 12 12 14 11 11 11 25 25 26 4 4 5 1 1 1 19 19 29 18 18 18 31 31 32 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 7 9 9 9 17 17 10 12 12 4 8 8 7 13 13 3 20 20 11 21 21 14 16 16 15 22 22 5 8 8 15 23 23 14 24 24 25 26 27 26 27 27 5 28 28 19 29 30 29 30 30 31 32 33 32 33 33 117.3555 128.5754 125.9141 105.5083 104.0194 112.5895 118.5785 120.2761 119.2785 120.4448 128.6981 105.4107 125.8902 111.0124 133.3878 115.5998 114.0441 121.677 124.2408 120.4186 119.297 120.2646 118.909 119.9463 121.1443 119.1363 120.8337 120.0092 120.481 119.5967 119.9222 120.511 119.6012 119.8854 120.5659 119.4677 119.959 111.1369 111.4835 111.1982 107.9984 107.0265 107.8037 127.4189 116.5244 116.0566 105.9972 108.4175 108.3382 112.891 112.8888 108.1258 109.6497 110.9268 110.8736 108.4873 108.4864 108.3454 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 9 9 8 8 17 17 7 7 17 17 13 13 2 2 12 12 2 2 10 10 2 2 4 4 3 3 7 7 6 6 21 21 10 10 16 16 10 10 10 14 14 14 6 6 22 22 11 11 23 23 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 18 18 13 13 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 9 9 7 7 17 17 13 13 17 17 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 8 19 29 30 10 12 10 12 4 8 4 8 3 20 3 20 7 13 2 20 2 8 5 28 1 8 4 28 11 21 11 21 15 22 15 22 3 13 3 13 1 5 1 5 14 16 14 16 15 23 15 23 25 26 27 25 26 27 14 24 14 24 12 24 12 24 31 32 33 31 32 33 31 32 0.0671 -180.0157 -178.8605 -57.3966 59.7209 -26.3883 153.8899 154.2364 -25.4854 0.8665 -178.7901 -179.6586 0.6849 178.9996 -3.1557 -0.4936 177.3511 0.3963 -179.6163 0.0638 -177.7174 -179.2574 0.3339 -0.1567 179.9396 179.8929 -0.0241 0.013 179.917 -179.0917 2.5239 0.6268 -177.7576 178.394 -3.2649 -1.3273 177.0138 -0.6953 179.3149 179.6356 -0.3542 0.2707 -179.8116 -179.7424 0.1753 0.4357 -179.8101 178.8043 -1.4415 -0.7925 179.7732 179.4564 0.0221 56.0933 176.6355 -63.028 -124.1582 -3.6159 116.7206 0.9718 179.9801 -177.3833 1.6251 0.0871 -178.9164 179.5198 0.5163 -179.9179 -60.1148 60.3137 61.5394 -178.6575 -58.229 -61.4731 58.33 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650732 0.000000 3.045651 2.309688 0.000000 4.184090 2.521710 3.649925 0.000000 2.351147 4.129936 3.781583 2.443889 0.000000 6.061465 1.438240 3.684124 3.185919 5.271915 0.000000 3.666021 1.402432 2.335748 1.376292 2.750986 2.556744 0.000000 2.380326 2.271175 1.402121 2.492137 2.418803 3.683621 1.446512 0.000000 4.292332 1.443269 1.333197 3.625705 4.540775 2.567515 2.267827 2.184038 0.000000 6.705277 2.461081 4.739292 3.111360 5.474251 1.400457 3.061995 4.417573 3.782867 0.000000 8.104839 3.741451 6.031701 4.407802 6.820220 2.421652 4.451471 5.803079 4.957261 1.404197 0.000000 7.000639 2.447996 4.297778 4.507770 6.481156 1.407472 3.751249 4.653200 3.010760 2.445127 2.817108 0.000000 1.339406 3.594893 2.598699 2.844687 1.365127 4.940619 2.435169 1.423525 3.593640 5.463666 6.860249 6.000017 0.000000 8.828717 4.227425 6.422612 5.435828 7.791031 2.789378 5.225440 6.459681 5.196690 2.429190 1.403722 2.429225 7.657075 0.000000 8.339393 3.720806 5.682385 5.468318 7.637984 2.412099 4.937401 5.972656 4.388238 2.802046 2.426774 1.395841 7.282080 1.397123 0.000000 8.989941 4.962370 7.227139 5.029600 7.429599 3.785667 5.404954 6.810724 6.259309 2.501529 1.492727 4.309807 7.696288 2.518973 3.799301 0.000000 3.593957 3.656308 4.118842 1.353067 1.379041 4.508019 2.292719 2.740958 4.486649 4.440915 5.709438 5.805307 2.358163 6.777611 6.809779 6.190586 0.000000 1.487126 5.985977 4.529819 5.045712 2.729012 7.354359 4.849983 3.735225 5.755671 7.854185 9.248539 8.369191 2.418123 10.074293 9.677543 10.000209 4.107967 0.000000 2.331500 6.961148 5.133660 6.393544 4.189772 8.382334 5.993228 4.699063 6.451549 9.028385 10.429827 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AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669939 0.000000 3.069808 2.310393 0.000000 4.220122 2.499011 3.652267 0.000000 2.370676 4.108919 3.778631 2.449391 0.000000 6.081832 1.439039 3.683699 3.158481 5.251331 0.000000 3.679216 1.407153 2.339421 1.364993 2.723856 2.564411 0.000000 2.412430 2.258313 1.406868 2.490694 2.412133 3.671964 1.431538 0.000000 4.312933 1.413287 1.340447 3.585023 4.510995 2.540497 2.245203 2.165586 0.000000 6.736168 2.473901 4.754330 3.084160 5.457744 1.413577 3.077357 4.417658 3.768544 0.000000 8.149312 3.772805 6.064253 4.391579 6.813363 2.456483 4.481313 5.818210 4.965183 1.416973 0.000000 7.035501 2.464928 4.310467 4.494210 6.476023 1.417628 3.773703 4.657330 3.008882 2.457373 2.849366 0.000000 1.367898 3.581657 2.599191 2.852251 1.362928 4.928592 2.415695 1.423239 3.576508 5.460651 6.870033 6.003596 0.000000 8.875805 4.256723 6.451620 5.425855 7.791103 2.817835 5.257780 6.475321 5.205472 2.440771 1.417094 2.451020 7.670203 0.000000 8.386824 3.749324 5.707118 5.464661 7.643905 2.436877 4.971970 5.988696 4.398005 2.819903 2.457715 1.408609 7.297577 1.413571 0.000000 9.048765 5.015581 7.281477 5.030835 7.433756 3.844929 5.452254 6.844612 6.288747 2.542288 1.518814 4.368118 7.721065 2.557590 3.855772 0.000000 3.610414 3.633893 4.112374 1.361143 1.370843 4.486841 2.267882 2.728793 4.446640 4.421872 5.699342 5.798018 2.350380 6.775504 6.813913 6.192454 0.000000 1.498163 6.006132 4.563566 5.080158 2.752098 7.374406 4.860699 3.769472 5.781373 7.879468 9.285088 8.406255 2.449290 10.117752 9.725898 10.045326 4.122687 0.000000 2.414023 7.073230 5.274273 6.482003 4.244601 8.492037 6.081409 4.820620 6.590388 9.135195 10.549426 9.403613 3.697350 11.289206 10.772005 11.396176 5.613073 1.524511 0.000000 5.218166 2.189070 2.148881 4.583366 5.592094 2.838931 3.281885 3.221560 1.086897 4.167969 5.161383 2.810457 4.609879 5.128596 4.122719 6.575756 5.516150 6.709932 7.386951 0.000000 6.304534 2.690214 4.782880 2.404670 4.771404 2.169537 2.778149 4.159575 4.048081 1.093547 2.183016 3.441722 4.981773 3.437011 3.913125 2.751630 3.640574 7.313807 8.648211 4.660168 0.000000 6.883774 2.701617 4.000779 4.983412 6.672529 2.190560 4.041104 4.624836 2.732617 3.452395 3.943326 1.094615 6.009300 3.440941 2.173632 5.461926 6.190956 8.310129 9.167960 2.266276 4.348312 0.000000 9.966537 5.352657 7.537624 6.428150 8.826026 3.913793 6.335409 7.568847 6.277311 3.434893 2.177985 3.440897 8.750330 1.095966 2.177884 2.765831 7.762115 11.195520 12.380073 6.137427 4.345953 4.341304 0.000000 9.183393 4.630111 6.384137 6.483725 8.592388 3.429477 5.910316 6.820045 5.064835 3.915145 3.448194 2.168355 8.163847 2.178113 1.095285 4.733860 7.818869 10.559865 11.532389 4.601684 5.008284 2.495027 2.506633 0.000000 8.893034 5.197589 7.432869 4.718805 7.074515 4.180265 5.385603 6.811561 6.562993 2.836851 2.177110 4.870458 7.533610 3.311037 4.514176 1.105490 5.758174 9.773511 11.185729 6.995543 2.755131 5.937520 3.570860 5.424546 0.000000 10.093992 5.915493 8.203986 6.083448 8.504058 4.634788 6.461401 7.848346 7.135018 3.463441 2.179689 4.885921 8.770622 2.663205 4.073197 1.103173 7.256523 11.114757 12.456273 7.311644 3.821883 5.958590 2.410228 4.759172 1.786828 0.000000 9.063979 5.244721 7.396823 5.173827 7.461819 4.215037 5.605317 6.940163 6.468880 2.884268 2.178381 4.880156 7.763606 3.269701 4.489339 1.106149 6.258592 10.024762 11.367334 6.773734 2.854615 5.961311 3.501217 5.389771 1.778145 1.785152 0.000000 4.464214 4.560037 5.205213 2.092442 2.095790 5.219148 3.263047 3.822004 5.487499 4.903848 6.042760 6.550122 3.318980 7.221258 7.434490 6.289564 1.093640 4.693174 6.216772 6.542189 4.007545 7.042442 8.133964 8.464789 5.695454 7.333054 6.337604 0.000000 2.123688 6.196916 4.990814 5.016211 2.663553 7.500603 4.978905 4.058354 6.122790 7.953538 9.326406 8.533771 2.707626 10.172133 9.817571 10.045488 3.953497 1.104516 2.203192 7.095270 7.374015 8.465073 11.231408 10.654465 9.669831 11.098130 10.113945 4.382946 0.000000 2.122735 6.215745 4.990129 5.043693 2.695571 7.529004 4.998587 4.068538 6.129596 7.869056 9.261056 8.672310 2.722650 10.205064 9.941868 9.889695 3.986694 1.104614 2.203241 7.089811 7.187877 8.693158 11.265752 10.838916 9.602984 10.981464 9.763017 4.420286 1.788649 0.000000 3.389452 8.054799 6.345293 7.241803 4.878243 9.455507 6.984660 5.796800 7.648246 10.021128 11.431311 10.413975 4.570478 12.229884 11.767233 12.201788 6.239707 2.163216 1.105432 8.470816 9.466509 10.213114 13.314490 12.551616 11.928493 13.273737 12.153789 6.695457 2.553272 2.552871 0.000000 2.663138 7.128557 5.199142 6.771490 4.680457 8.557064 6.246929 4.928685 6.522611 9.231032 10.645568 9.443584 3.969671 11.361226 10.818153 11.516097 6.014258 2.177673 1.103095 7.237081 8.769136 9.187292 12.453846 11.563765 11.398427 12.576997 11.410074 6.690203 3.115597 2.551462 1.792241 0.000000 2.664007 7.112378 5.200451 6.750668 4.661451 8.532264 6.231162 4.920470 6.516790 9.303106 10.702414 9.316885 3.959225 11.331771 10.704343 11.649929 5.991667 2.176976 1.103059 7.243184 8.922134 8.972322 12.422887 11.391472 11.454423 12.678785 11.711508 6.664732 2.549998 3.115167 1.792201 1.788716 0.000000 1.0897149 0.1730688 0.1515672 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8685 LenP2D= 28079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.735614977327 -834.753628971224 -0.018013993897 -834.945989237062 -0.192360265838 -834.949466476109 -0.003477239048 -835.017628863221 -0.068162387112 -835.021975159606 -0.004346296385 -835.022442625725 -0.000467466119 -835.022511092044 -0.000068466319 -835.022519089452 -0.000007997408 -835.022506802118 0.000012287333 -835.022507028320 -0.000000226201 -835.022507058559 -0.000000030239 -835.022507189849 -0.000000131290 -835.022507200359 -0.000000010510 -835.022507201107 -0.000000000748 -835.022507201165 -0.000000000058 -835.022507201153 0.000000000012 -835.022507201 17 8.314105409160e+02 -4.582530383366e+03 1.596812003272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.24546126e-01 -1.88171921e-01 -4.36409181e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007856869 0.007573486 -0.001353574 0.005281596 0.008201474 -0.001319331 0.006910280 0.006881573 -0.001252180 -0.011722219 0.006718893 -0.001030393 -0.003594742 -0.002071988 0.000375014 0.014064816 0.004526948 -0.000598699 0.016435172 -0.004507451 -0.000293987 -0.016976297 -0.004122156 0.000961303 -0.004422961 -0.023043627 0.004884279 0.003041142 -0.004692844 -0.001867232 -0.002818232 -0.002320781 0.000098131 0.001975430 0.002236239 0.000363526 -0.020127425 -0.007208209 0.001562797 -0.004779529 -0.001451816 0.000115267 -0.005400820 0.011062171 0.002764375 -0.004387493 -0.012330885 -0.002706946 0.008070782 0.001548337 -0.000299202 -0.001507089 0.005845527 -0.000955239 0.010155816 0.003848242 -0.000770413 -0.000526061 0.002729634 -0.001409115 0.001404116 0.001096400 0.000777957 0.002756104 0.003834159 0.001919749 -0.004976912 -0.001431991 0.000127979 -0.001681128 0.002688120 0.001151446 0.001793709 -0.002645031 0.001236430 -0.003777446 0.001756544 0.000845333 0.000958330 -0.001577322 -0.003708564 -0.000769266 0.006392166 -0.001019640 0.002075858 -0.002715399 -0.001044555 0.002118285 -0.002238609 0.001749540 0.005095209 -0.003139156 0.000412767 -0.001321453 -0.001256595 -0.003196646 -0.001204442 -0.000186052 0.003479825 0.023043627 0.005741701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.027650977096 -835.027693924557 -0.000042947461 -835.027690787289 0.000003137267 -835.027694726843 -0.000003939553 -835.027694763936 -0.000000037093 -835.027694806915 -0.000000042979 -835.027694808811 -0.000000001896 -835.027694809012 -0.000000000201 -835.027694809033 -0.000000000021 -835.027694809 9 8.311126547330e+02 -4.571914772537e+03 1.591660358247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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0.17888 1.17433 0.81410 0.74842 0.55953 0.92193 0.91076 0.79895 0.05362 0.16577 0.23640 1.17441 0.81398 0.78326 0.26062 0.84595 0.88853 0.79389 0.03025 0.05381 0.18238 1.17440 0.81407 0.75248 0.55816 0.93462 0.89756 0.77869 0.19737 0.09831 0.23424 1.17441 0.81412 0.75539 0.52781 0.91936 0.91758 0.76904 0.02002 0.08579 0.23021 1.17419 0.81431 0.72300 0.73618 0.92376 0.88434 0.92542 0.23285 0.16908 0.22599 1.17445 0.81422 0.78269 0.47001 0.83607 0.96092 0.76213 0.20531 0.15073 0.20744 1.17445 0.81418 0.75237 0.60253 0.72617 0.86617 0.97848 0.02460 0.08838 0.19534 1.17421 0.81435 0.72573 0.68629 0.88213 0.90231 0.93722 0.14875 0.17044 0.23386 0.51234 0.21628 0.50804 0.19949 0.51540 0.24333 0.51590 0.24713 0.51558 0.25512 0.50732 0.25461 0.51123 0.26612 0.50746 0.25692 0.51529 0.23749 0.51291 0.25743 0.51315 0.25826 0.50722 0.28444 0.50840 0.25805 0.50841 0.25827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226770 -0.267382 -0.021482 -0.040075 -0.068065 0.458837 0.100928 -0.101591 -0.238393 -0.478175 0.469366 -0.383817 0.172914 -0.439888 -0.213722 -0.809140 -0.363964 -0.222686 -0.675281 0.271382 0.292470 0.241269 0.236969 0.229293 0.238064 0.222648 0.235617 0.247224 0.229659 0.228589 0.208338 0.233547 0.233320 0.00000 -7.38094130e-01 -2.90980550e-01 -1.31071886e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8760 -0.7396 -0.0333 2.0168 -86.4953 -108.3646 -113.1888 -6.8022 0.9013 3.5692 16.1876 -5.6817 -10.5059 -6.8022 0.9013 3.5692 22.4575 10.6936 3.1698 -44.2578 -17.5386 7.1442 8.1659 2.5695 5.7468 -6.8473 -6626.1798 -1232.5251 -194.2131 -65.4074 -31.0448 -89.8535 -11.4236 11.4377 -13.4590 -1512.3877 -1379.0081 -251.6108 49.2803 -1.5238 -4.6936 0 -835.0276948 8.572E-9 5.355E-5 12.0350925,-4.2241912,-7.8109013,-5.0572377,0.6701065,2.6535874 C01 [X(C14H14N4O1)] -0.7380941 -0.2909806 -0.0131072 @ -0.000015568 -0.000141933 -0.000016141 0.000129459 0.000048293 -0.000012426 -0.000023730 -0.000138003 -0.000065420 0.000024678 0.000066230 -0.000042218 -0.000050937 0.000051135 -0.000036158 -0.000073408 -0.000049218 -0.000009996 -0.000096299 -0.000126016 -0.000018719 0.000015144 0.000217302 0.000034009 0.000024546 -0.000019808 0.000074216 0.000118076 -0.000002939 0.000002964 -0.000039731 -0.000069823 -0.000011211 0.000047307 0.000044181 0.000027759 0.000118946 -0.000001263 0.000060064 -0.000054238 0.000021157 -0.000000974 -0.000033716 0.000005194 0.000004436 0.000049463 0.000119110 0.000018142 0.000007343 -0.000018772 0.000034585 -0.000109518 0.000067015 0.000025062 0.000013460 -0.000147064 0.000015053 0.000022522 0.000008966 -0.000017377 -0.000015076 -0.000001935 -0.000008895 -0.000006588 -0.000003606 -0.000008436 -0.000001153 -0.000001395 0.000004459 -0.000009247 0.000017429 0.000008194 -0.000009835 -0.000037990 0.000010075 -0.000021478 -0.000026184 -0.000006027 -0.000005931 -0.000027258 -0.000024639 -0.000017090 0.000015154 -0.000008976 0.000010610 0.000008349 -0.000003751 0.000011437 0.000013464 -0.000016391 -0.000002447 0.000032894 -0.000003367 -0.000001951 0.000035964 -0.000028335 -0.000005051 0.000041368 0.000020440 240.17599999999987 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264777 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18791.inp" -scrdir="/scratch/" chk=000264777-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264777 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000055 0.159696 0.030108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.151723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.1140278282 218 512 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669940 0.000000 3.069808 2.310393 0.000000 4.220122 2.499012 3.652268 0.000000 2.370677 4.108919 3.778631 2.449391 0.000000 6.081833 1.439039 3.683700 3.158482 5.251331 0.000000 3.679216 1.407153 2.339421 1.364993 2.723856 2.564411 0.000000 2.412430 2.258314 1.406868 2.490694 2.412133 3.671965 1.431538 0.000000 4.312933 1.413288 1.340447 3.585024 4.510995 2.540497 2.245203 2.165586 0.000000 6.736169 2.473900 4.754330 3.084160 5.457744 1.413578 3.077357 4.417659 3.768545 0.000000 8.149312 3.772804 6.064253 4.391579 6.813362 2.456482 4.481312 5.818210 4.965184 1.416972 0.000000 7.035502 2.464928 4.310467 4.494210 6.476023 1.417627 3.773703 4.657331 3.008883 2.457373 2.849365 0.000000 1.367898 3.581658 2.599190 2.852251 1.362927 4.928592 2.415694 1.423239 3.576508 5.460651 6.870032 6.003596 0.000000 8.875806 4.256723 6.451620 5.425855 7.791103 2.817835 5.257780 6.475322 5.205473 2.440771 1.417094 2.451020 7.670202 0.000000 8.386824 3.749324 5.707118 5.464662 7.643905 2.436877 4.971970 5.988697 4.398006 2.819902 2.457715 1.408609 7.297577 1.413571 0.000000 9.048765 5.015581 7.281477 5.030834 7.433755 3.844929 5.452254 6.844612 6.288747 2.542287 1.518813 4.368117 7.721065 2.557590 3.855771 0.000000 3.610415 3.633894 4.112374 1.361142 1.370843 4.486842 2.267882 2.728793 4.446641 4.421872 5.699341 5.798018 2.350380 6.775504 6.813914 6.192454 0.000000 1.498164 6.006133 4.563566 5.080159 2.752099 7.374407 4.860699 3.769472 5.781374 7.879468 9.285088 8.406256 2.449290 10.117752 9.725899 10.045326 4.122687 0.000000 2.414022 7.073230 5.274272 6.482003 4.244601 8.492036 6.081409 4.820620 6.590387 9.135195 10.549425 9.403613 3.697350 11.289205 10.772005 11.396176 5.613073 1.524511 0.000000 5.218166 2.189070 2.148881 4.583366 5.592094 2.838931 3.281885 3.221560 1.086897 4.167969 5.161382 2.810457 4.609878 5.128596 4.122719 6.575755 5.516150 6.709933 7.386950 0.000000 6.304534 2.690213 4.782880 2.404670 4.771404 2.169537 2.778150 4.159575 4.048081 1.093547 2.183015 3.441721 4.981773 3.437011 3.913125 2.751629 3.640574 7.313808 8.648211 4.660168 0.000000 6.883774 2.701616 4.000779 4.983412 6.672528 2.190559 4.041103 4.624836 2.732618 3.452395 3.943325 1.094615 6.009300 3.440941 2.173632 5.461925 6.190956 8.310130 9.167959 2.266276 4.348311 0.000000 9.966537 5.352656 7.537624 6.428150 8.826026 3.913793 6.335409 7.568848 6.277311 3.434893 2.177986 3.440897 8.750330 1.095966 2.177884 2.765830 7.762115 11.195520 12.380072 6.137427 4.345952 4.341304 0.000000 9.183393 4.630110 6.384138 6.483725 8.592388 3.429477 5.910316 6.820046 5.064836 3.915144 3.448194 2.168355 8.163847 2.178113 1.095285 4.733860 7.818869 10.559865 11.532388 4.601684 5.008283 2.495027 2.506633 0.000000 8.893035 5.197589 7.432870 4.718806 7.074515 4.180265 5.385603 6.811562 6.562994 2.836851 2.177110 4.870457 7.533610 3.311037 4.514176 1.105490 5.758174 9.773512 11.185729 6.995543 2.755131 5.937519 3.570860 5.424546 0.000000 10.093993 5.915493 8.203987 6.083448 8.504058 4.634788 6.461401 7.848346 7.135019 3.463441 2.179689 4.885921 8.770622 2.663205 4.073198 1.103173 7.256523 11.114758 12.456273 7.311644 3.821883 5.958590 2.410228 4.759172 1.786828 0.000000 9.063979 5.244721 7.396824 5.173828 7.461819 4.215037 5.605318 6.940163 6.468881 2.884269 2.178381 4.880156 7.763606 3.269701 4.489339 1.106150 6.258592 10.024763 11.367334 6.773734 2.854615 5.961311 3.501216 5.389771 1.778145 1.785152 0.000000 4.464214 4.560037 5.205213 2.092442 2.095790 5.219149 3.263047 3.822003 5.487500 4.903849 6.042760 6.550123 3.318980 7.221258 7.434490 6.289564 1.093639 4.693174 6.216771 6.542189 4.007546 7.042441 8.133964 8.464789 5.695455 7.333054 6.337604 0.000000 2.123688 6.196916 4.990814 5.016211 2.663554 7.500603 4.978906 4.058353 6.122790 7.953539 9.326406 8.533771 2.707626 10.172133 9.817572 10.045488 3.953497 1.104516 2.203192 7.095270 7.374015 8.465073 11.231408 10.654466 9.669832 11.098130 10.113945 4.382946 0.000000 2.122736 6.215746 4.990129 5.043693 2.695571 7.529005 4.998587 4.068537 6.129596 7.869056 9.261056 8.672310 2.722650 10.205064 9.941868 9.889695 3.986694 1.104614 2.203241 7.089812 7.187878 8.693157 11.265752 10.838916 9.602985 10.981464 9.763017 4.420285 1.788649 0.000000 3.389451 8.054799 6.345293 7.241802 4.878243 9.455507 6.984660 5.796799 7.648245 10.021128 11.431310 10.413975 4.570478 12.229884 11.767233 12.201787 6.239707 2.163216 1.105432 8.470816 9.466509 10.213113 13.314489 12.551615 11.928493 13.273737 12.153789 6.695456 2.553272 2.552872 0.000000 2.663138 7.128558 5.199142 6.771490 4.680457 8.557064 6.246929 4.928684 6.522611 9.231032 10.645568 9.443585 3.969671 11.361226 10.818153 11.516097 6.014259 2.177673 1.103095 7.237082 8.769136 9.187292 12.453846 11.563766 11.398428 12.576997 11.410074 6.690203 3.115597 2.551462 1.792240 0.000000 2.664006 7.112379 5.200451 6.750668 4.661451 8.532264 6.231161 4.920469 6.516789 9.303106 10.702414 9.316886 3.959226 11.331771 10.704343 11.649929 5.991667 2.176976 1.103058 7.243184 8.922134 8.972321 12.422887 11.391472 11.454423 12.678786 11.711509 6.664732 2.549998 3.115168 1.792201 1.788716 0.000000 C14H14N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17599999999987 AuxInfo=1/0/N:19,16,18,15,14,12,10,17,9,11,6,8,7,13,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:33ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;s2;s2s4;s3s7;s2s3;s6;s10;s6;s1s5s8;s11;s12s14;s11;s4s5;s1;s18;s9;s10;s12;s14;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0897148 0.1730688 0.1515672 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= 10153 NPrTT= 52444 LenC2= 8685 LenP2D= 28079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.752660487049 -834.768941634861 -0.016281147812 -834.955192734265 -0.186251099404 -834.962653998870 -0.007461264605 -835.022689530362 -0.060035531492 -835.027154752557 -0.004465222195 -835.027625739414 -0.000470986857 -835.027685909980 -0.000060170565 -835.027693238024 -0.000007328044 -835.027700061257 -0.000006823233 -835.027700233668 -0.000000172412 -835.027700303178 -0.000000069509 -835.027700414082 -0.000000110904 -835.027700426851 -0.000000012769 -835.027700427700 -0.000000000849 -835.027700427759 -0.000000000059 -835.027700427767 -0.000000000009 -835.027700428 17 8.311126056068e+02 -4.571914593643e+03 1.591660259781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.91D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.39D+02 3.53D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.00D+00 1.02D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.32D-04 2.10D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.27D-07 3.34D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.06D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.60D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.120 5.758 187.232 2.750 1.316 90.244 498.888 7.208 402.794 10.599 -0.502 146.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2155.400S Mon Mar 5 23:53:02 2018 -18.80546 -14.08245 -14.01507 -14.01021 -14.00862 -10.01302 -9.98718 -9.97629 -9.97192 -9.96749 -9.95440 -9.94912 -9.92714 -9.92031 -9.91886 -9.91233 -9.91079 -9.89752 -9.89158 -0.99310 -0.96428 -0.90387 -0.84920 -0.81778 -0.78385 -0.72473 -0.71207 -0.69561 -0.68697 -0.63513 -0.61436 -0.60602 -0.58947 -0.57104 -0.54613 -0.52812 -0.50361 -0.49333 -0.47101 -0.45699 -0.44073 -0.43451 -0.42772 -0.42250 -0.41445 -0.39759 -0.39048 -0.38096 -0.37532 -0.37211 -0.35470 -0.34670 -0.34563 -0.33693 -0.33028 -0.32634 -0.31233 -0.30926 -0.29908 -0.27673 -0.26498 -0.25928 -0.23721 -0.23030 -0.22132 -0.21245 -0.21075 -0.07764 -0.06110 -0.04885 -0.03786 -0.00498 0.05047 0.07642 0.08372 0.09007 0.09248 0.09290 0.09817 0.11033 0.11720 0.12574 0.12942 0.13672 0.13951 0.15389 0.15780 0.16427 0.16696 0.17065 0.17574 0.17997 0.18615 0.19234 0.19817 0.20129 0.20365 0.21059 0.21995 0.23470 0.23877 0.24417 0.24713 0.25511 0.26116 0.26342 0.27342 0.27578 0.28726 0.28919 0.29264 0.29336 0.29926 0.30427 0.30661 0.31976 0.32471 0.33003 0.34004 0.34952 0.35235 0.35711 0.37265 0.37645 0.38128 0.38227 0.39257 0.39643 0.40207 0.40450 0.41247 0.42313 0.43436 0.44631 0.45086 0.45896 0.47262 0.48172 0.48905 0.50062 0.50725 0.50819 0.53022 0.55900 0.57130 0.57604 0.59088 0.61029 0.61664 0.62831 0.64032 0.64668 0.65523 0.68320 0.68445 0.70492 0.73150 0.73659 0.77865 0.79979 0.81560 0.82255 0.82884 0.84475 0.86325 0.88344 0.88614 0.91230 0.92476 0.93221 0.94435 0.94754 0.98424 0.99256 0.99933 1.02140 1.05583 1.06327 1.07268 1.08062 1.08235 1.08730 1.09175 1.12048 1.13001 1.16254 1.18331 1.21777 1.24220 1.24683 1.27876 1.28481 1.32500 1.40222 1.42128 1.44284 1.47252 1.50206 1.78292 22.28538 22.35981 22.45609 22.48944 22.50188 22.54313 22.54754 22.57688 22.62002 22.62602 22.65108 22.69364 22.71231 22.77607 31.47782 31.51172 31.52287 31.55058 41.54656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226768 -0.267400 -0.021478 -0.040072 -0.068074 0.458861 0.100907 -0.101627 -0.238360 -0.478168 0.469332 -0.383857 0.172908 -0.439874 -0.213716 -0.809119 -0.363940 -0.222684 -0.675279 0.271378 0.292481 0.241282 0.236977 0.229295 0.238059 0.222644 0.235612 0.247230 0.229656 0.228590 0.208338 0.233547 0.233318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C C C C C C C -0.226768 -0.267400 -0.021478 -0.040072 -0.068074 0.458861 0.100907 -0.101627 0.033017 -0.185687 0.469332 -0.142575 0.172908 -0.202897 0.015579 -0.112804 -0.116710 0.235563 -0.000076 0.00000 -7.41666002e-01 2.81935011e-01 4.93093295e-03 2.95119758e+02 5.75795907e+00 1.87231719e+02 2.74986708e+00 1.31565040e+00 9.02439521e+01 -17.1402 -7.2807 -0.0003 0.0003 0.0006 4.0493 7.1099 23.8874 32.9436 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 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|A|A|A|A|A|A -13.6905 21.0926 32.9352 56.9278 73.8065 101.5190 126.7721 157.2917 205.7196 214.8718 239.9518 253.2900 259.4952 281.3685 321.3348 334.4117 352.4938 416.8605 439.7454 512.7016 520.8194 543.1312 575.6464 603.1441 640.7931 650.1271 662.5635 683.5477 697.1874 725.4440 786.3374 789.0325 798.5837 812.3229 823.1265 832.1814 857.7510 887.7537 914.2522 922.0914 960.5319 978.2046 987.9584 1001.8916 1016.8159 1050.7662 1069.5094 1100.7450 1103.5929 1132.6177 1135.4281 1158.7061 1185.9668 1204.4760 1245.9278 1246.3798 1276.7248 1284.6040 1310.6711 1314.2569 1321.7293 1352.9614 1370.5616 1385.6323 1398.2213 1399.1787 1409.4476 1435.8508 1453.0109 1461.3828 1469.6234 1470.0226 1476.8648 1485.1906 1492.2496 1519.5336 1565.5489 1601.3351 1619.5384 2981.3627 2996.9122 3013.7863 3061.3671 3073.7219 3089.2978 3093.8302 3111.0891 3129.6026 3145.5653 3164.0756 3167.7492 3168.1134 3242.8628 1.0841 2.9469 4.0693 2.9842 4.2041 2.8429 4.2233 4.6831 4.0017 3.9602 1.3999 4.0182 4.6442 4.3162 5.1892 3.5450 5.1223 3.9928 2.8390 6.1816 6.0037 3.8743 4.2741 6.8378 5.2277 7.2078 7.5810 6.8682 2.1131 6.8313 5.1589 1.4771 1.0989 4.9024 1.6965 5.5805 7.5229 1.3195 1.4351 1.4395 3.2006 1.3499 4.8296 1.8174 2.2556 1.5710 3.8232 2.5525 1.6289 1.4648 4.0498 3.5820 1.1560 1.8362 1.1942 2.4547 4.2933 3.1268 2.7457 7.0886 1.3674 1.4798 7.3222 5.0808 1.2699 1.2836 1.8472 3.1366 3.4685 1.0401 1.0485 1.0880 1.3751 1.1016 2.1766 6.6107 9.9991 5.9683 6.3237 1.0372 1.0359 1.0580 1.0975 1.1066 1.0992 1.0984 1.1028 1.0870 1.0916 1.0972 1.0944 1.0926 1.0980 0.0001 0.0008 0.0026 0.0057 0.0135 0.0173 0.0400 0.0683 0.0998 0.1077 0.0475 0.1519 0.1843 0.2013 0.3157 0.2336 0.3750 0.4088 0.3235 0.9574 0.9595 0.6734 0.8345 1.4656 1.2647 1.7949 1.9608 1.8907 0.6051 2.1182 1.8794 0.5418 0.4129 1.9060 0.6772 2.2770 3.2610 0.6127 0.7067 0.7211 1.7398 0.7610 2.7774 1.0749 1.3740 1.0219 2.5766 1.8222 1.1689 1.1071 3.0761 2.8335 0.9579 1.5695 1.0922 2.2467 4.1232 3.0401 2.7790 7.2139 1.4074 1.5959 8.1038 5.7474 1.4628 1.4806 2.1620 3.8100 4.3145 1.3087 1.3343 1.3852 1.7672 1.4316 2.8557 8.9932 14.4392 9.0171 9.7724 5.4319 5.4816 5.6619 6.0599 6.1599 6.1810 6.1945 6.2886 6.2725 6.3638 6.4719 6.4704 6.4609 6.8034 0.5749 0.4181 0.7428 0.5745 1.1091 3.4888 2.4887 1.6650 1.4236 1.4112 0.5982 0.1366 0.6651 0.1522 1.8014 5.1420 4.0531 0.4116 8.3470 1.0248 1.8390 0.7100 1.5804 3.9580 17.7845 24.8263 0.4076 8.1218 26.4014 0.5790 10.2158 55.5044 3.4479 5.8308 9.3352 36.6367 5.5823 4.5534 8.2198 14.2062 39.9205 0.1356 2.1356 3.5769 80.9785 15.9883 95.5054 0.6361 21.6940 5.5586 26.4338 60.7077 2.2868 28.4569 1.6893 14.1120 104.5946 320.4572 41.7503 170.8313 12.3427 0.4187 23.1812 7.8297 58.3755 18.7660 61.4832 5.6376 50.4318 11.9556 15.0874 28.4708 15.8840 22.3121 165.7060 32.2737 375.1843 20.1512 54.2016 27.4649 24.4455 22.0106 17.1611 6.8764 21.3009 29.7034 41.9162 4.7573 25.7277 9.7762 11.8825 9.5187 0.1709 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.03 0.38 0.11 0.47 0.07 0.14 -0.46 -0.47 -0.31 0.22 0.00 -0.01 -0.04 0.01 -0.02 -0.02 -0.01 0.02 -0.03 0.00 0.00 0.02 -0.01 0.03 0.04 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 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