Gaussian 09 GINC-KIMIK2023 CBGUSER 000243161 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.22569999999985 0 1 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14983.inp" -scrdir="/scratch/" chk=000243161.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 000243161 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 19 19 19 17 19 20 37 20 10 13 15 15 16 13 18 17 18 18 35 36 10 11 12 21 22 23 14 24 25 26 27 28 16 29 30 31 32 17 20 33 34 1.7464 1.8132 1.3787 0.9952 1.2058 1.4735 1.3935 1.4372 1.3356 1.4035 1.3693 1.3783 1.3444 1.4081 1.3866 1.0097 1.009 1.5511 1.5411 1.5315 1.1209 1.1181 1.1115 1.5265 1.1088 1.1068 1.096 1.095 1.0977 1.4529 1.0968 1.0963 1.096 1.0812 1.4086 1.4854 1.1142 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 17 20 10 10 13 15 13 17 18 18 35 10 10 10 11 11 12 4 4 4 9 9 22 9 9 9 14 14 24 9 9 9 26 26 27 4 4 6 11 11 11 29 29 30 4 4 5 5 5 13 1 1 7 6 6 7 1 1 1 20 20 33 2 2 3 1 2 4 4 4 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 19 37 13 15 15 16 18 18 35 36 36 11 12 21 12 21 21 9 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 6 16 16 29 30 31 30 31 31 5 32 32 13 17 17 7 16 16 7 8 8 20 33 34 33 34 34 3 19 19 102.3408 112.5714 126.3859 127.2596 106.1752 105.9188 113.1748 118.0563 118.6365 118.747 117.1033 111.1096 108.5042 108.128 111.6188 108.7887 108.5987 112.1066 108.0554 109.0559 109.4299 110.9567 107.067 112.2612 109.6911 110.104 108.826 109.7631 105.9934 111.6877 112.2733 110.7219 107.9448 106.9325 107.0132 129.7357 105.6795 124.5732 111.6118 111.0605 111.8465 107.2628 107.4211 107.3992 112.4121 121.4159 126.1647 109.7993 133.7211 116.4773 119.7568 119.0215 121.2206 126.4647 117.4668 116.0239 104.9255 111.8731 111.8413 112.2202 112.2364 103.9534 120.3363 109.8249 129.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 19 19 17 17 17 37 37 13 13 13 15 15 15 10 10 15 15 10 10 13 13 16 16 15 15 18 18 13 13 18 18 17 17 35 35 36 36 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 9 9 9 24 24 24 25 25 25 4 4 6 6 5 5 13 13 1 1 33 33 34 34 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 19 19 19 19 19 19 17 17 19 19 19 20 20 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 13 13 18 18 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 7 16 20 33 34 3 19 9 22 23 9 22 23 6 16 6 16 5 32 5 32 4 32 13 17 4 16 7 8 1 16 6 8 6 7 6 7 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 5 17 1 7 1 7 2 3 2 3 2 3 -0.8598 179.5247 -178.7546 59.3249 -56.8324 0.1116 -179.9462 76.9286 -43.7392 -159.7915 -97.5201 141.8121 25.7598 4.6567 -176.5544 -179.9414 -1.1525 176.6082 -4.3152 1.2593 -179.6641 -0.7698 -179.7937 0.0049 179.4221 179.6246 1.0407 -2.1847 175.279 179.7117 -0.6814 2.0899 -175.4057 14.2974 -167.9723 167.372 -14.8978 70.6411 -169.4902 -51.5624 -166.2886 -46.4199 71.5079 -48.6778 71.1909 -170.8814 -167.7259 -46.6058 69.6654 71.0126 -167.8673 -51.5961 -48.8028 72.3173 -171.4116 61.0355 -60.3771 -179.9152 -176.2019 62.3855 -57.1526 -56.2745 -177.6872 62.7748 59.066 178.7091 -61.3169 -62.5499 57.0932 177.0672 -178.1327 -58.4896 61.4844 0.7544 -178.775 179.6234 0.0939 -0.0689 -179.6786 179.3185 -0.2912 179.5224 -0.5425 -58.7838 121.1514 57.8582 -122.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10431 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.31D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00224 0.00232 0.00265 0.00333 0.00410 0.00903 0.00974 0.01085 0.01266 0.01612 0.01672 0.01762 0.01824 0.01869 0.01897 0.01968 0.02026 0.02134 0.03400 0.03522 0.03947 0.04234 0.04268 0.04514 0.04796 0.05006 0.05087 0.05327 0.05461 0.05468 0.05493 0.05578 0.06280 0.06780 0.08552 0.09633 0.11321 0.12295 0.12972 0.14243 0.14960 0.15961 0.15998 0.16000 0.16003 0.16006 0.16017 0.16046 0.16103 0.16328 0.16378 0.17297 0.20787 0.22041 0.22320 0.22891 0.24419 0.24726 0.24993 0.25000 0.25005 0.25030 0.25128 0.25255 0.25827 0.26201 0.27610 0.28467 0.29053 0.29448 0.30003 0.31523 0.31850 0.32094 0.32170 0.32471 0.32853 0.33015 0.33991 0.34046 0.34065 0.34113 0.34146 0.34203 0.34229 0.35112 0.35351 0.35918 0.38052 0.39235 0.42850 0.43260 0.44776 0.45986 0.46103 0.46942 0.48610 0.48812 0.48950 0.49809 0.50903 0.55214 0.56276 1.03617 RFO step: Lambda=-3.14176031D-08. 1 2 3 0.00213409 0.00000152 0.00000000 0.00000072 0.00000013 0.00000013 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 R36 R37 R38 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 A59 A60 A61 A62 A63 A64 A65 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 D83 D84 D85 D86 D87 3.43431 3.55965 2.65416 1.88183 2.35664 2.78404 2.63542 2.66513 2.53719 2.66088 2.56696 2.59248 2.56304 2.61971 2.60296 1.91954 1.91906 2.93687 2.93064 2.92226 2.09603 2.08903 2.09162 2.91894 2.09388 2.09947 2.09001 2.09330 2.08517 2.70604 2.09075 2.08842 2.08794 2.05656 2.67880 2.85845 2.08142 2.08127 1.70499 1.90390 2.19388 2.23769 1.85160 1.81569 1.95694 2.07229 2.08099 2.08032 2.12185 1.94541 1.89167 1.87070 1.96426 1.89457 1.89434 1.98752 1.87786 1.87984 1.90878 1.91994 1.88697 1.98892 1.90147 1.90085 1.89658 1.91150 1.86018 1.94118 1.93756 1.94299 1.88477 1.87512 1.87940 2.23071 1.84143 2.21097 1.93463 1.93516 1.95256 1.87933 1.88247 1.87678 1.98294 2.12040 2.17982 1.93311 2.33278 2.01724 2.10142 2.08605 2.09571 2.21322 2.04847 2.02150 1.91556 1.91005 1.91206 1.92920 1.92942 1.86691 2.13758 1.90853 2.23708 0.01000 -3.12773 3.12618 1.00623 -1.03550 -0.00090 3.14033 1.32452 -0.79403 -2.82450 -1.80958 2.35506 0.32459 0.01512 -3.13883 -3.13260 -0.00336 3.13793 -0.01041 0.00266 3.13751 -0.00068 -3.13526 -0.00155 3.12833 3.12825 0.00150 -0.00155 3.13989 -3.13522 0.00250 -0.00039 3.14135 0.00456 -3.13717 3.13786 -0.00386 1.10393 -3.07798 -1.00801 -3.00828 -0.90700 1.16296 -0.96685 1.13443 -3.07879 -3.01639 -0.89546 1.12706 1.13722 -3.02504 -1.00251 -0.95994 1.16099 -3.09967 0.98133 -1.11777 3.07188 3.14105 1.04194 -1.05159 -1.04484 3.13924 1.04571 0.98866 3.07497 -1.11322 -1.13498 0.95133 3.04633 3.12254 -1.07433 1.02067 0.00316 -3.12904 3.13258 0.00038 0.00584 -3.13191 3.13529 -0.00246 -3.14030 0.00090 -1.03187 2.10933 1.03182 -2.11016 0.00001 0.00003 -0.00003 -0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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0.00003 0.00004 -0.00007 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00003 -0.00010 0.00001 -0.00009 0.00012 0.00006 -0.00001 -0.00005 0.00004 0.00000 0.00012 -0.00003 -0.00001 -0.00010 -0.00005 0.00008 0.00025 -0.00202 -0.00214 -0.00213 -0.00251 -0.00263 -0.00262 -0.00036 -0.00034 0.00004 0.00006 0.00032 0.00049 -0.00010 0.00008 0.00009 -0.00010 -0.00004 -0.00012 0.00004 0.00002 -0.00004 -0.00037 -0.00003 0.00012 -0.00003 0.00029 0.00003 -0.00026 0.00027 -0.00001 -0.00043 -0.00023 -0.00026 -0.00043 -0.00023 -0.00026 -0.00040 -0.00021 -0.00024 0.00015 0.00017 0.00015 0.00014 0.00016 0.00014 0.00011 0.00013 0.00011 0.00009 0.00005 0.00006 0.00005 0.00000 0.00001 0.00008 0.00004 0.00005 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00009 0.00009 0.00009 -0.00001 0.00004 0.00000 0.00006 0.00009 -0.00006 0.00002 -0.00013 0.00115 0.00133 0.00118 0.00136 0.00129 0.00147 3.43440 3.55975 2.65413 1.88182 2.35660 2.78407 2.63543 2.66510 2.53719 2.66089 2.56697 2.59251 2.56296 2.61972 2.60298 1.91956 1.91908 2.93685 2.93060 2.92226 2.09601 2.08906 2.09162 2.91892 2.09390 2.09945 2.09000 2.09328 2.08517 2.70610 2.09073 2.08841 2.08792 2.05656 2.67877 2.85838 2.08140 2.08129 1.70506 1.90393 2.19394 2.23763 1.85160 1.81568 1.95694 2.07228 2.08099 2.08035 2.12181 1.94535 1.89170 1.87068 1.96427 1.89458 1.89435 1.98744 1.87803 1.87975 1.90881 1.91994 1.88693 1.98888 1.90148 1.90089 1.89660 1.91150 1.86014 1.94118 1.93758 1.94300 1.88479 1.87509 1.87938 2.23075 1.84142 2.21095 1.93464 1.93518 1.95255 1.87931 1.88247 1.87677 1.98297 2.12044 2.17975 1.93311 2.33280 2.01723 2.10142 2.08600 2.09576 2.21321 2.04845 2.02153 1.91547 1.91006 1.91196 1.92932 1.92949 1.86690 2.13753 1.90857 2.23708 0.01012 -3.12776 3.12618 1.00612 -1.03554 -0.00082 3.14058 1.32250 -0.79616 -2.82663 -1.81209 2.35243 0.32197 0.01476 -3.13916 -3.13255 -0.00330 3.13824 -0.00992 0.00257 3.13759 -0.00060 -3.13536 -0.00160 3.12821 3.12829 0.00152 -0.00159 3.13953 -3.13525 0.00261 -0.00042 -3.14154 0.00458 -3.13743 3.13814 -0.00388 1.10350 -3.07821 -1.00827 -3.00871 -0.90724 1.16270 -0.96725 1.13422 -3.07903 -3.01624 -0.89529 1.12721 1.13736 -3.02487 -1.00237 -0.95983 1.16112 -3.09957 0.98143 -1.11773 3.07194 3.14110 1.04195 -1.05157 -1.04476 3.13928 1.04576 0.98872 3.07504 -1.11315 -1.13493 0.95139 3.04638 3.12263 -1.07424 1.02076 0.00314 -3.12900 3.13258 0.00044 0.00593 -3.13197 3.13531 -0.00259 -3.13915 0.00223 -1.03069 2.11069 1.03311 -2.10870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.007825 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.490556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 19 19 19 17 19 20 37 20 10 13 15 15 16 13 18 17 18 18 35 36 10 11 12 21 22 23 14 24 25 26 27 28 16 29 30 31 32 17 20 33 34 1.8174 1.8837 1.4045 0.9958 1.2471 1.4733 1.3946 1.4103 1.3426 1.4081 1.3584 1.3719 1.3563 1.3863 1.3774 1.0158 1.0155 1.5541 1.5508 1.5464 1.1092 1.1055 1.1068 1.5446 1.108 1.111 1.106 1.1077 1.1034 1.432 1.1064 1.1051 1.1049 1.0883 1.4176 1.5126 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 A60 A61 A62 A63 A64 A65 17 20 10 10 13 15 13 17 18 18 35 10 10 10 11 11 12 4 4 4 9 9 22 9 9 9 14 14 24 9 9 9 26 26 27 4 4 6 11 11 11 29 29 30 4 4 5 5 5 13 1 1 7 6 6 7 1 1 1 20 20 33 2 2 3 1 2 4 4 4 5 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 19 37 13 15 15 16 18 18 35 36 36 11 12 21 12 21 21 9 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 6 16 16 29 30 31 30 31 31 5 32 32 13 17 17 7 16 16 7 8 8 20 33 34 33 34 34 3 19 19 97.6885 109.0857 125.7 128.21 106.089 104.0316 112.1241 118.7334 119.2317 119.1935 121.573 111.4641 108.3845 107.1831 112.5438 108.5506 108.5375 113.8764 107.5933 107.707 109.365 110.0044 108.1157 113.9566 108.946 108.9106 108.6658 109.5211 106.5806 111.2212 111.0139 111.3254 107.9895 107.4366 107.6817 127.8103 105.5063 126.6792 110.846 110.8765 111.8737 107.6774 107.8577 107.5315 113.6139 121.4901 124.8947 110.7588 133.6586 115.5796 120.4025 119.5217 120.0754 126.8079 117.3687 115.8234 109.7537 109.4379 109.5527 110.535 110.5477 106.9661 122.4742 109.3506 128.1752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 19 19 17 17 17 37 37 13 13 13 15 15 15 10 10 15 15 10 10 13 13 16 16 15 15 18 18 13 13 18 18 17 17 35 35 36 36 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 9 9 9 24 24 24 25 25 25 4 4 6 6 5 5 13 13 1 1 33 33 34 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 19 19 19 19 19 17 17 19 19 19 20 20 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 16 16 13 13 18 18 17 17 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 7 16 20 33 34 3 19 9 22 23 9 22 23 6 16 6 16 5 32 5 32 4 32 13 17 4 16 7 8 1 16 6 8 6 7 6 7 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 17 5 17 1 7 1 7 2 3 2 3 2 0.5731 -179.2058 179.117 57.6526 -59.3296 -0.0514 179.9278 75.8895 -45.4944 -161.8317 -103.6813 134.9348 18.5974 0.8663 -179.8415 -179.4846 -0.1925 179.7899 -0.5967 0.1526 179.766 -0.0391 -179.6372 -0.089 179.2401 179.2357 0.0862 -0.0888 179.9025 -179.6348 0.143 -0.0224 -180.0139 0.2611 -179.7466 179.7864 -0.2213 63.2504 -176.3555 -57.755 -172.3616 -51.9675 66.633 -55.3963 64.9978 -176.4017 -172.8265 -51.3062 64.576 65.1579 -173.3218 -57.4395 -55.0008 66.5196 -177.5982 56.2263 -64.0437 176.0059 179.969 59.699 -60.2514 -59.8648 179.8652 59.9148 56.6459 176.1829 -63.7825 -65.0296 54.5074 174.542 178.9084 -61.5546 58.48 0.1809 -179.281 179.4836 0.0217 0.3343 -179.4454 179.6388 -0.1409 -179.9259 0.0517 -59.1221 120.8555 59.119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.892652 0.000000 2.847448 2.243695 0.000000 4.983817 8.682795 7.800558 0.000000 3.266400 7.157435 5.870547 2.305035 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2.694512 4.390667 8.083831 7.678591 8.367143 9.453740 5.148269 8.961528 6.418114 4.311449 2.939555 3.950661 1.101361 2.161129 7.396171 7.806417 8.494546 7.542447 9.206312 9.477662 10.208982 9.910891 8.346757 9.299292 9.905749 7.415584 1.770348 0.000000 6.030984 7.544819 8.290442 4.962938 6.034526 2.526056 3.269915 1.015779 5.374674 5.252070 6.510911 6.046369 3.862436 7.032659 6.094245 4.714022 4.420091 2.072598 5.815461 7.274397 4.474086 4.751273 6.314877 6.396309 7.418855 5.562231 7.009393 6.409825 6.374351 7.919852 7.484053 7.088332 5.364819 5.391106 0.000000 5.097167 5.888924 6.900301 5.667171 6.072841 3.270717 2.502850 1.015524 6.592615 6.339911 7.512891 7.505852 4.335070 8.051278 6.508158 4.665080 3.855259 2.071997 4.425208 5.788817 5.698177 5.985706 7.371967 7.158828 8.445889 7.141566 8.436264 7.896609 7.338570 8.799012 8.669221 7.581410 3.929586 3.946372 1.772936 0.000000 4.754432 0.995820 2.402286 9.590856 8.085935 8.451325 5.986690 7.545733 11.528208 10.950730 11.760496 12.912873 8.413008 12.411347 9.351368 7.368100 6.032343 7.273410 3.253846 1.969520 10.909158 11.041328 11.653649 10.858620 12.513435 12.902721 13.605555 13.431457 11.836108 12.653404 13.393891 10.240886 3.563485 3.564230 8.539604 6.876138 0.000000 0.6760096 0.1267055 0.1166248 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10397 LenP2D= 32453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.26D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1288.12106261864 -1288.12009386936 0.000968749279 -1288.44316481542 -0.323070946065 -1288.29419986507 0.148964950352 -1288.52692534737 -0.232725482298 -1288.54068270522 -0.013757357847 -1288.54172222850 -0.001039523283 -1288.54185350492 -0.000131276425 -1288.54186747623 -0.000013971307 -1288.54170859676 0.000158879473 -1288.54170834704 0.000000249714 -1288.54170888582 -0.000000538777 -1288.54170910713 -0.000000221308 -1288.54170915918 -0.000000052054 -1288.54170916113 -0.000000001951 -1288.54170916130 -0.000000000169 -1288.54170916127 0.000000000030 -1288.54170916127 0.000000000003 -1288.54170916 18 1.283854423982e+03 -6.322890514494e+03 2.100866984775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13333884e+00 1.66479542e+00 2.33617317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001045101 -0.035431846 -0.010856431 -0.014926132 0.023422587 0.009976720 -0.000994639 -0.066419103 -0.018861339 -0.003037049 -0.010009681 -0.003185532 -0.006086176 -0.006841294 0.000081234 -0.000174040 -0.002329332 0.000621229 0.015451292 0.025093572 0.005634420 -0.000567352 -0.006062600 -0.008503117 -0.003504220 0.001322750 -0.002397339 -0.002375464 0.009747384 -0.002551253 -0.005679946 -0.002401300 -0.001061271 0.002269590 0.003801771 0.005929449 -0.018546311 -0.000186031 0.001279130 0.002015681 -0.003654023 0.004339204 -0.000471084 0.022555572 0.004676399 0.026928667 0.004258692 -0.003620619 0.009923497 0.006087208 -0.001150862 -0.003235513 -0.010655149 0.000426004 0.005791366 0.028446701 0.007224789 -0.013095558 0.044585612 0.015380280 0.003340048 -0.003536508 -0.005874604 -0.001739134 -0.006493310 0.002900831 -0.002475220 0.000151901 0.003097832 -0.000314836 0.000746326 0.000465371 0.001886973 0.000736374 -0.002125159 -0.001556627 0.005744502 -0.002219040 0.003501095 -0.004305967 -0.005968319 0.002476100 0.000585171 0.003647871 -0.004867900 0.002783448 0.002480795 0.001119757 -0.005473684 0.002271120 0.005336200 0.002397723 0.001109076 0.002470419 -0.003535383 -0.001841714 -0.001341638 -0.007437078 0.001923776 -0.002655403 -0.005795518 -0.005168409 0.009200063 0.001530309 0.000438512 -0.009070985 -0.001000139 0.003062322 0.003959379 -0.002429656 -0.001581358 0.066419103 0.011390416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.55708771555 -1288.55709697315 -0.000009257604 -1288.55709695168 0.000000021470 -1288.55709700982 -0.000000058144 -1288.55709701703 -0.000000007210 -1288.55709701879 -0.000000001757 -1288.55709701888 -0.000000000090 -1288.55709701889 -0.000000000015 -1288.55709702 8 1.283402601847e+03 -6.298448418310e+03 2.088886976678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102492 -18.818393 -18.777120 -14.064898 -14.019750 -14.004924 -14.004080 -14.000229 -10.051010 -10.012463 -9.982052 -9.977739 -9.966270 -9.949644 -9.945268 -9.935310 -9.912843 -9.897582 -9.892329 -9.886201 -7.703168 -5.726482 -5.721092 -5.712578 -1.025454 -0.955934 -0.946631 -0.917774 -0.842428 -0.831066 -0.814448 -0.744845 -0.740357 -0.700941 -0.675313 -0.659160 -0.637649 -0.600991 -0.589934 -0.577009 -0.552851 -0.537480 -0.519447 -0.501453 -0.488709 -0.469550 -0.452351 -0.439869 -0.436183 -0.434396 -0.428183 -0.418034 -0.415882 -0.399920 -0.397883 -0.387009 -0.370796 -0.364358 -0.359470 -0.354273 -0.344344 -0.342301 -0.339376 -0.320723 -0.315049 -0.302247 -0.297497 -0.289854 -0.284532 -0.284045 -0.273733 -0.270437 -0.244897 -0.234824 -0.232684 -0.213786 -0.204599 -0.186748 -0.068075 -0.059186 -0.030860 -0.010410 -0.003910 0.027718 0.048518 0.064218 0.073002 0.076106 0.094431 0.094816 0.098302 0.104198 0.109150 0.113771 0.115276 0.124369 0.126489 0.138042 0.144760 0.149148 0.157094 0.160204 0.168971 0.172186 0.178363 0.182050 0.187373 0.196699 0.201807 0.207037 0.209813 0.221343 0.227139 0.230669 0.243495 0.249565 0.253862 0.257441 0.263858 0.266882 0.268662 0.276025 0.284633 0.289692 0.298051 0.301620 0.309668 0.315465 0.318912 0.330512 0.335034 0.340477 0.346374 0.351925 0.357196 0.361482 0.369389 0.384591 0.394731 0.402055 0.403122 0.420810 0.428508 0.441732 0.446349 0.455408 0.456676 0.466587 0.469461 0.483139 0.486141 0.492750 0.498330 0.509247 0.531579 0.544834 0.554238 0.561461 0.583555 0.594303 0.598950 0.601043 0.614847 0.638294 0.640283 0.650374 0.659494 0.677152 0.690092 0.697128 0.720818 0.723880 0.756543 0.775660 0.784390 0.793017 0.807270 0.817351 0.822888 0.843247 0.856979 0.883764 0.887730 0.893319 0.912422 0.920730 0.940790 0.950128 0.966054 0.984799 1.002472 1.020373 1.036365 1.046514 1.055982 1.068759 1.083918 1.092748 1.116242 1.122155 1.126837 1.134394 1.157947 1.184517 1.195703 1.225212 1.231353 1.280427 1.282485 1.327707 1.341253 1.381963 1.431304 1.465686 1.489766 1.551393 1.555386 1.651469 5.118433 5.148455 5.275076 7.459616 22.359740 22.384876 22.442671 22.471087 22.497157 22.582359 22.591077 22.600417 22.614907 22.662961 22.666513 22.734380 31.452065 31.490216 31.532000 31.543857 31.568237 41.439275 41.507162 191.717915 121.096009 29.116315 29.117151 22.044568 22.046002 22.045686 22.046010 22.047124 15.957644 15.958464 15.954875 15.952952 15.955073 15.957902 15.954851 15.951193 15.959073 15.958416 15.956874 15.957580 18.393244 17.453096 17.461496 17.473395 2.512606 1.782343 2.856093 1.858576 1.973872 1.953409 2.045236 1.873037 1.451945 1.835957 1.511726 1.781412 1.616017 1.784603 1.834023 1.387623 1.823188 1.663783 1.466735 1.389444 1.652058 1.504321 1.683013 1.684807 1.243358 1.429605 1.233548 1.228167 2.114735 1.493316 1.128100 1.190857 1.605561 1.445633 1.489912 1.197952 2.111451 1.311923 1.116405 1.184590 1.301922 1.980971 1.335176 1.155164 2.370051 1.258663 1.931297 1.485908 2.354688 1.715131 1.983963 1.855993 1.981310 1.725128 1.829881 2.286722 1.939293 2.065158 1.958197 2.418694 1.814743 1.499138 1.236466 1.156764 1.398189 1.946882 1.331795 1.339103 1.319328 1.288655 1.362413 1.210596 1.336999 1.180157 2.299739 1.534406 1.281638 1.336007 1.933560 1.265087 1.694154 1.502555 1.473705 1.099132 1.378749 1.266391 1.512214 1.622407 1.998783 1.719553 1.481575 1.347518 1.342349 1.358712 1.849986 1.205168 1.431230 1.420125 1.513668 1.755653 1.349032 1.751713 1.353820 1.517560 1.622523 1.651148 1.974862 1.706469 1.907058 1.775881 1.536102 1.755516 2.407419 2.434603 2.228776 1.994338 2.102672 2.145694 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0.74411 1.07424 0.94515 0.94469 0.20309 -0.00977 0.30273 1.15905 0.83137 0.82141 0.72381 1.00710 0.97878 1.17165 0.18537 0.22100 0.49063 1.17435 0.81415 0.72653 0.54745 0.87022 0.87889 0.85945 0.04239 0.05132 0.04964 1.17433 0.81417 0.73420 0.66652 0.76455 0.94668 0.92247 0.06708 0.19115 0.12762 1.17430 0.81426 0.72382 0.62135 0.91541 0.86845 0.86968 0.17308 0.12437 0.07561 1.17424 0.81432 0.72296 0.70664 0.87788 0.90756 0.92165 0.15688 0.21030 0.23682 1.17428 0.81405 0.76880 0.25547 0.86829 0.89148 0.83425 0.05412 0.00831 0.16563 1.17425 0.81437 0.72409 0.69163 0.91302 0.92032 0.86976 0.21824 0.23489 0.14468 1.17441 0.81417 0.77809 0.43671 0.89077 0.83925 0.83794 0.12413 0.13460 0.21332 1.17420 0.81396 0.75102 0.37504 0.91220 0.85324 0.87632 -0.16535 0.13094 0.19264 1.17441 0.81393 0.74664 0.70160 0.89884 0.86768 0.79095 0.07430 0.03813 0.22859 1.17442 0.81430 0.78143 0.23755 0.87059 0.85332 0.80548 0.30455 0.04177 0.16944 1.17424 0.81418 0.71957 0.79746 0.82356 0.89780 0.96022 0.09032 0.15195 0.26599 1.17468 0.81394 0.80798 0.23338 0.87543 0.82192 0.72227 0.09781 0.08464 0.15054 0.51376 0.24995 0.51079 0.25117 0.51259 0.28001 0.51463 0.26354 0.51297 0.30315 0.51070 0.27116 0.50985 0.28505 0.51131 0.25983 0.51010 0.27568 0.51064 0.26892 0.51244 0.27254 0.51241 0.21650 0.49922 0.18923 0.49946 0.18955 0.48929 0.18180 0.48911 0.18140 0.47177 0.14443 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 34 35 36 37 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.321462 -0.417301 -0.214005 -0.168686 -0.050097 -0.065835 -0.064313 -0.590170 -0.014382 -0.408772 -0.360324 -0.729260 0.165312 -0.705246 -0.243388 0.085784 -0.335071 -0.052860 -0.695287 0.217403 0.236290 0.238039 0.207397 0.221824 0.183881 0.218137 0.205101 0.228858 0.214226 0.220441 0.215015 0.271094 0.311545 0.310989 0.328914 0.329483 0.383800 0.00000 1.33731698e+00 1.78855139e+00 5.32564540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3991 4.5460 1.3536 5.8355 -102.8444 -125.6004 -125.1412 -15.8634 -9.9995 0.8812 15.0175 -7.7384 -7.2792 -15.8634 -9.9995 0.8812 -75.6752 109.7305 12.0986 42.0850 50.9141 23.9025 7.9503 13.8168 23.3251 15.9640 -8187.0821 -1272.2313 -760.6913 -297.9120 -356.3476 -116.4688 -21.4865 -83.8895 -91.7800 -2054.0123 -1700.6068 -359.6161 -64.7097 -49.4136 -17.0758 0 -1288.557097 8.822E-9 1.848E-5 11.1651773,-5.7532937,-5.4118836,-11.7940772,-7.4343565,0.6551319 C01 [X(C12H17N5O2S1)] 1.337317 1.7885514 0.5325645 @ 0.000010493 -0.000018568 -0.000000369 0.000001631 -0.000037555 -0.000010081 0.000023123 0.000068926 0.000044392 -0.000005557 -0.000020328 0.000002736 0.000005059 0.000004201 0.000005150 0.000005246 -0.000007585 -0.000004050 -0.000003938 -0.000056940 -0.000012104 0.000001023 -0.000021651 -0.000013600 0.000000305 -0.000003846 0.000009928 0.000001426 -0.000000651 0.000003009 0.000016184 0.000026351 -0.000010876 -0.000003029 -0.000001481 -0.000021696 0.000025142 0.000026912 0.000004751 -0.000005864 0.000011337 -0.000010926 0.000011564 0.000009820 -0.000001676 -0.000045711 -0.000044108 0.000005167 0.000028458 0.000051710 0.000015469 -0.000012226 0.000011388 -0.000017534 -0.000076672 -0.000000553 0.000013965 -0.000001085 -0.000055934 -0.000018801 0.000001380 0.000004949 -0.000005357 0.000001934 0.000002324 -0.000014105 -0.000003531 -0.000000883 -0.000003943 -0.000004692 -0.000005332 0.000000414 -0.000006117 0.000000479 0.000005697 -0.000001867 -0.000001896 0.000000639 -0.000004077 0.000008110 0.000001850 0.000006423 0.000004497 -0.000006857 0.000007894 0.000001385 -0.000004448 0.000009275 0.000011787 0.000001197 -0.000001387 0.000008752 -0.000001578 -0.000011503 -0.000007843 0.000003633 0.000010267 0.000001458 0.000013601 0.000017192 0.000000131 0.000004555 0.000000289 0.000012284 0.000001165 -0.000003864 0.000014476 0.000006948 0.000006815 0.000003880 0.000013741 278.22569999999985 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243161 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.22569999999985 0 1 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15731.inp" -scrdir="/scratch/" chk=000243161-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 000243161 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000290 0.000076 0.092131 0.028103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.135679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.6017413437 242 560 242 78 78 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 37 37 37 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 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053900 0.000000 3.025674 2.325678 0.000000 5.043790 8.730651 8.067993 0.000000 3.333007 7.351997 6.225246 2.304050 0.000000 4.679038 7.492480 7.496335 2.472412 3.648305 0.000000 2.763544 5.026481 5.198070 4.090533 3.771915 2.466326 0.000000 5.099704 6.550091 7.279471 4.802747 5.492903 2.348786 2.341511 0.000000 7.199603 10.622886 10.188007 2.537578 4.624273 3.565196 5.757882 5.620100 0.000000 6.488602 10.061503 9.513337 1.473252 3.725299 3.089564 5.222725 5.372756 1.554128 0.000000 7.331737 10.912892 10.244304 3.087840 4.609134 4.548364 6.361260 6.611265 1.550828 2.565977 0.000000 8.655294 11.985056 11.650657 3.853185 6.055326 4.654998 7.023155 6.504409 1.546391 2.514477 2.575902 0.000000 4.104516 7.513842 7.096650 1.394603 2.337211 1.358377 2.718098 3.534419 3.319822 2.552112 3.990380 4.643842 0.000000 8.232819 11.567547 11.019307 4.466357 5.843721 5.449877 7.161274 7.201226 2.595440 3.959811 1.544637 3.164845 5.119928 0.000000 4.618044 8.578533 7.554887 1.410327 1.342621 3.570900 4.503730 5.761470 3.583462 2.594202 3.596594 4.925342 2.241447 4.993818 0.000000 2.801992 6.535469 5.827133 2.250170 1.408078 2.493907 2.403345 4.109591 4.485795 3.686676 4.794744 5.909814 1.431976 5.902767 2.168422 0.000000 1.817360 5.164889 4.715242 3.566271 2.597719 2.861698 1.356302 3.586309 5.604084 4.923381 5.971625 7.000100 2.411002 6.908189 3.574370 1.417563 0.000000 4.050099 6.293672 6.584146 3.616940 4.116015 1.371883 1.386289 1.377430 4.860617 4.435486 5.714836 5.965755 2.265153 6.482361 4.443839 2.733161 2.359901 0.000000 1.883683 2.380887 2.484964 6.352586 5.035488 5.269832 2.842560 4.801835 8.300442 7.698643 8.602669 9.683129 5.159497 9.356976 6.222845 4.156005 2.786942 4.206555 0.000000 2.786090 1.404523 1.247080 7.691372 6.118622 6.769086 4.354452 6.258723 9.706392 9.083759 9.902718 11.122406 6.574121 10.636902 7.392491 5.450488 4.166173 5.718417 1.512625 0.000000 6.824074 9.980862 9.745407 2.730837 4.699768 2.935443 5.104630 4.745403 1.109168 2.159647 2.174814 2.170759 3.023847 2.793024 3.910716 4.252879 5.157242 4.119298 7.723609 9.162445 0.000000 6.776126 10.123469 9.763675 2.092144 4.323001 2.901140 5.195965 4.997502 2.185570 1.105467 3.516537 2.675014 2.755103 4.770461 3.342005 4.037699 5.113350 4.240226 7.809084 9.238315 2.516251 0.000000 7.061069 10.799364 10.067783 2.094634 4.002675 4.113274 6.106159 6.417620 2.194839 1.106839 2.795388 2.807714 3.398153 4.278079 2.705434 4.306123 5.643183 5.429235 8.423691 9.745461 3.084493 1.791105 0.000000 6.396229 10.044608 9.260421 2.675317 3.723982 4.254140 5.720789 6.325697 2.179136 2.727961 1.108033 3.518334 3.478130 2.170063 2.882915 4.008113 5.176950 5.288805 7.745962 8.984044 2.539510 3.765303 3.018459 0.000000 7.947403 11.689087 10.868072 3.510517 4.950399 5.347385 7.179051 7.524872 2.180862 2.835422 1.110991 2.792409 4.653297 2.183363 3.789718 5.382955 6.669479 6.572388 9.350297 10.612016 3.089251 3.811236 2.612700 1.778936 0.000000 8.795121 11.951251 11.771741 4.086870 6.381821 4.472450 6.928802 6.134071 2.202876 2.736027 3.539219 1.105983 4.699271 4.162417 5.312251 6.068922 7.061130 5.754155 9.689033 11.164475 2.523339 2.425751 3.147084 4.360246 3.809524 0.000000 9.189417 12.698801 12.208946 4.208924 6.330003 5.439197 7.773697 7.427913 2.201571 2.798683 2.840538 1.107729 5.229943 3.556840 5.080758 6.403707 7.609402 6.791643 10.356923 11.762922 3.102064 3.049978 2.637951 3.812803 2.602028 1.790811 0.000000 9.293006 12.499571 12.242178 4.707711 6.824367 5.281206 7.589528 6.925722 2.202254 3.492711 2.847806 1.103423 5.381302 2.852245 5.754379 6.628554 7.642520 6.506814 10.244591 11.683572 2.523903 3.694168 3.831678 3.875732 3.159811 1.781042 1.785244 0.000000 7.905290 10.978795 10.608917 4.582580 5.904230 5.063865 6.648094 6.543929 2.839221 4.240174 2.196874 3.527689 4.935962 1.106375 5.235584 5.728729 6.551068 5.948903 8.847913 10.140881 2.582971 4.934419 4.800124 2.551934 3.108814 4.351140 4.186725 3.129547 0.000000 8.486175 11.859135 11.162779 5.084332 6.114134 6.245459 7.727110 7.998591 3.548326 4.753376 2.196334 4.174317 5.767576 1.105145 5.343884 6.341857 7.342705 7.203942 9.691616 10.879595 3.792720 5.666959 4.941376 2.483500 2.543109 5.212069 4.403317 3.871275 1.785491 0.000000 9.223652 12.528590 12.049410 5.155066 6.756741 6.078241 7.985595 7.783088 2.909166 4.366480 2.208702 2.897232 5.871771 1.104892 5.799209 6.791791 7.817460 7.177012 10.310504 11.629057 3.203562 5.043213 4.597484 3.104279 2.538217 3.900308 3.193088 2.289219 1.787338 1.782632 0.000000 5.487271 9.509376 8.323306 2.185597 2.158415 4.564346 5.587735 6.810893 3.841159 2.899194 3.600790 5.033234 3.276938 5.040184 1.088284 3.228307 4.613149 5.512389 7.183166 8.272540 4.418231 3.754601 2.587307 2.977442 3.473117 5.537518 4.958284 5.871015 5.494686 5.267351 5.779555 0.000000 2.478373 2.647125 3.192160 6.369360 5.293417 5.063282 2.675581 4.368192 8.344419 7.641810 8.834739 9.637080 5.119369 9.664238 6.386973 4.288528 2.921912 3.924824 1.101439 2.161028 7.758349 7.598226 8.386902 8.063275 9.575282 9.520003 10.320788 10.247952 9.160696 10.106251 10.555348 7.381745 0.000000 2.479900 2.647259 3.192480 6.403502 5.317807 5.093623 2.694512 4.390668 8.083832 7.678591 8.367143 9.453739 5.148269 8.961527 6.418114 4.311448 2.939555 3.950661 1.101361 2.161130 7.396172 7.806418 8.494545 7.542447 9.206312 9.477662 10.208983 9.910891 8.346757 9.299292 9.905750 7.415584 1.770348 0.000000 6.030984 7.544819 8.290442 4.962939 6.034526 2.526056 3.269915 1.015779 5.374674 5.252071 6.510911 6.046369 3.862436 7.032659 6.094245 4.714023 4.420090 2.072598 5.815461 7.274398 4.474087 4.751275 6.314878 6.396309 7.418856 5.562232 7.009394 6.409825 6.374351 7.919852 7.484054 7.088332 5.364819 5.391106 0.000000 5.097168 5.888924 6.900302 5.667171 6.072841 3.270717 2.502850 1.015523 6.592615 6.339911 7.512891 7.505851 4.335071 8.051278 6.508159 4.665081 3.855259 2.071998 4.425208 5.788818 5.698177 5.985707 7.371967 7.158827 8.445890 7.141566 8.436264 7.896608 7.338570 8.799012 8.669221 7.581411 3.929587 3.946372 1.772935 0.000000 4.754431 0.995820 2.402285 9.590856 8.085935 8.451325 5.986689 7.545732 11.528208 10.950730 11.760495 12.912872 8.413007 12.411346 9.351368 7.368099 6.032342 7.273410 3.253846 1.969520 10.909158 11.041327 11.653649 10.858619 12.513435 12.902720 13.605554 13.431457 11.836107 12.653404 13.393891 10.240886 3.563484 3.564230 8.539604 6.876138 0.000000 C12H17N5O2S 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 0 0 0 0 278.22569999999985 AuxInfo=1/0/N:14,12,11,10,19,15,9,20,16,13,17,18,8,5,6,7,4,2,3,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1/rA:37SOO1NN2N2N2NCCCCC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s9;s4s6;s11;s4s5;s5s13;s1s7s16;s6s7s8;s1;s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s19;s19;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6760096 0.1267055 0.1166248 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= 12561 NPrTT= 63305 LenC2= 10397 LenP2D= 32453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.26D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1288.14033331038 -1288.10580530572 0.034528004660 -1288.43041074393 -0.324605438210 -1288.18838764363 0.242023100298 -1288.52449805766 -0.336110414028 -1288.55331530067 -0.028817243015 -1288.55677007136 -0.003454770686 -1288.55701592071 -0.000245849352 -1288.55705794497 -0.000042024262 -1288.55706023575 -0.000002290780 -1288.55707565746 -0.000015421708 -1288.55707571845 -0.000000060993 -1288.55707580796 -0.000000089505 -1288.55707597315 -0.000000165195 -1288.55707599342 -0.000000020271 -1288.55707599491 -0.000000001484 -1288.55707599495 -0.000000000040 -1288.55707599500 -0.000000000055 -1288.55707600 18 1.283402719557e+03 -6.298448495629e+03 2.088886958734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468288. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.86D+02 1.54D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.97D+02 3.65D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.07D+00 9.25D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.98D-04 2.97D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.00D-07 3.24D-05. 16 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 8.72D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.79D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.777 -5.557 202.185 -17.926 9.647 114.529 443.628 -10.007 448.220 -49.384 34.700 180.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2806S 2018-01-21T08:44:24.000+01:00 -88.10249 -18.81839 -18.77712 -14.06490 -14.01976 -14.00494 -14.00409 -14.00022 -10.05101 -10.01248 -9.98206 -9.97774 -9.96626 -9.94964 -9.94527 -9.93529 -9.91283 -9.89757 -9.89231 -9.88620 -7.70317 -5.72648 -5.72109 -5.71258 -1.02546 -0.95593 -0.94663 -0.91778 -0.84243 -0.83107 -0.81445 -0.74485 -0.74035 -0.70094 -0.67531 -0.65916 -0.63764 -0.60099 -0.58994 -0.57701 -0.55285 -0.53748 -0.51944 -0.50145 -0.48871 -0.46955 -0.45235 -0.43987 -0.43619 -0.43440 -0.42818 -0.41802 -0.41588 -0.39992 -0.39788 -0.38701 -0.37080 -0.36436 -0.35947 -0.35427 -0.34435 -0.34230 -0.33938 -0.32072 -0.31505 -0.30225 -0.29750 -0.28985 -0.28453 -0.28404 -0.27374 -0.27044 -0.24490 -0.23482 -0.23268 -0.21379 -0.20460 -0.18675 -0.06807 -0.05919 -0.03086 -0.01041 -0.00390 0.02772 0.04851 0.06421 0.07302 0.07612 0.09445 0.09482 0.09831 0.10420 0.10915 0.11378 0.11529 0.12438 0.12650 0.13805 0.14476 0.14915 0.15710 0.16021 0.16897 0.17219 0.17837 0.18204 0.18738 0.19671 0.20180 0.20704 0.20982 0.22132 0.22714 0.23066 0.24345 0.24953 0.25384 0.25745 0.26382 0.26682 0.26866 0.27604 0.28464 0.28970 0.29808 0.30163 0.30965 0.31544 0.31890 0.33052 0.33500 0.34044 0.34638 0.35194 0.35720 0.36148 0.36938 0.38460 0.39471 0.40207 0.40313 0.42081 0.42851 0.44174 0.44635 0.45540 0.45669 0.46661 0.46946 0.48315 0.48614 0.49275 0.49830 0.50923 0.53156 0.54484 0.55427 0.56149 0.58355 0.59431 0.59898 0.60104 0.61484 0.63830 0.64031 0.65038 0.65949 0.67714 0.69010 0.69713 0.72083 0.72387 0.75656 0.77571 0.78438 0.79302 0.80726 0.81739 0.82289 0.84327 0.85695 0.88377 0.88773 0.89335 0.91242 0.92073 0.94080 0.95013 0.96607 0.98480 1.00248 1.02037 1.03636 1.04651 1.05599 1.06879 1.08390 1.09275 1.11625 1.12217 1.12686 1.13440 1.15798 1.18455 1.19574 1.22521 1.23138 1.28045 1.28248 1.32768 1.34124 1.38197 1.43130 1.46567 1.48974 1.55139 1.55538 1.65145 5.11846 5.14845 5.27508 7.45963 22.35974 22.38487 22.44266 22.47110 22.49716 22.58236 22.59108 22.60043 22.61491 22.66297 22.66653 22.73439 31.45205 31.49022 31.53200 31.54384 31.56824 41.43928 41.50716 191.71792 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 34 35 36 37 S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.321542 -0.417292 -0.213984 -0.168819 -0.050185 -0.065647 -0.064151 -0.590021 -0.014086 -0.408783 -0.360396 -0.729240 0.165309 -0.705240 -0.243375 0.085988 -0.335188 -0.053288 -0.695382 0.217378 0.236220 0.238059 0.207372 0.221805 0.183867 0.218128 0.205060 0.228803 0.214204 0.220448 0.214996 0.271091 0.311578 0.311013 0.328927 0.329490 0.383800 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 20 S O O N N N N N C C C C C C C C C C C C 0.321542 -0.033492 -0.213984 -0.168819 -0.050185 -0.065647 -0.064151 0.068396 0.222134 0.036648 0.045277 -0.077250 0.165309 -0.055592 0.027716 0.085988 -0.335188 -0.053288 -0.072791 0.217378 0.00000 1.34892630e+00 1.85433825e+00 1.10941379e-01 2.76777233e+02 -5.55739215e+00 2.02185393e+02 -1.79261144e+01 9.64726332e+00 1.14528641e+02 -21.6967 -5.0225 -0.0015 -0.0008 -0.0007 2.6923 15.2045 17.6953 23.3586 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 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|A|A|A|A|A|A|A|A|A|A|A|A 6.0093 16.5492 23.2485 36.2935 42.6659 67.4988 77.9066 88.0745 114.4034 153.7407 169.0050 176.7556 190.3847 194.8340 208.1419 241.2972 251.3504 290.6293 309.6267 344.6178 366.7078 379.9632 401.2135 421.8654 440.1582 476.0408 496.2029 508.8500 512.7959 548.6651 567.0133 591.5832 628.6111 632.4069 644.3786 714.5482 737.0178 749.4398 760.8617 780.9662 794.5490 800.5144 814.7589 873.9785 877.6215 897.5340 897.7476 922.7625 960.4725 967.4701 991.0289 1038.3607 1045.6230 1048.8829 1084.1719 1122.6688 1136.6738 1141.5121 1156.9185 1192.3203 1197.2614 1225.4590 1265.9503 1285.6717 1287.9982 1306.3351 1316.3028 1320.0864 1327.1572 1341.0404 1350.4825 1362.7444 1379.9212 1385.6260 1392.9378 1408.5413 1432.2212 1458.4895 1464.6282 1474.8661 1477.6462 1484.7049 1488.5151 1499.8085 1522.0164 1572.8638 1606.4082 1674.5587 2955.1890 2971.6161 2978.0114 2984.5235 3001.1244 3019.1820 3050.5373 3059.9959 3066.7940 3072.5630 3075.9356 3086.1492 3112.8023 3228.9314 3517.8453 3566.9768 3725.7206 4.1131 5.4510 9.5392 3.4088 3.4779 4.0653 2.9918 2.7469 5.5412 5.4625 6.5716 6.8610 1.2377 3.3646 1.5458 2.7922 2.2942 3.0392 3.4868 4.4110 6.4238 5.4762 2.0535 9.9395 1.1983 3.0440 1.7650 2.3671 1.4861 4.9753 4.8944 7.9210 1.3622 5.0047 5.3520 11.1417 4.6711 6.3949 1.7478 4.4976 1.6457 6.6529 1.7388 5.1973 5.2770 1.8146 1.8014 1.6618 4.8725 1.2031 1.7380 2.2919 2.1944 3.0251 2.2414 4.1244 1.1376 2.1582 2.0351 2.2163 1.9173 1.3471 1.3443 2.0347 2.0713 4.0667 1.6924 1.6998 2.0340 2.0093 1.7075 1.6964 4.6946 1.2453 1.2080 1.0864 2.8208 1.2659 1.1120 1.0485 1.0734 1.0577 1.0472 2.9575 8.5393 9.5661 1.5231 8.8217 1.0630 1.0390 1.0363 1.0793 1.0612 1.0980 1.0586 1.1009 1.1021 1.1001 1.0995 1.0978 1.1032 1.0981 1.0640 1.0441 1.1059 0.0001 0.0009 0.0030 0.0026 0.0037 0.0109 0.0107 0.0126 0.0427 0.0761 0.1106 0.1263 0.0264 0.0753 0.0395 0.0958 0.0854 0.1512 0.1969 0.3086 0.5090 0.4658 0.1948 1.0422 0.1368 0.4064 0.2560 0.3611 0.2302 0.8824 0.9271 1.6333 0.3172 1.1793 1.3093 3.3517 1.4949 2.1162 0.5962 1.6162 0.6121 2.5119 0.6801 2.3390 2.3947 0.8613 0.8554 0.8337 2.6484 0.6635 1.0057 1.4559 1.4136 1.9609 1.5523 3.0627 0.8660 1.6569 1.6049 1.8563 1.6193 1.1919 1.2694 1.9816 2.0245 4.0889 1.7276 1.7453 2.1108 2.1291 1.8348 1.8561 5.2669 1.4086 1.3809 1.2699 3.4092 1.5866 1.4055 1.3437 1.3809 1.3737 1.3671 3.9196 11.6549 13.9434 2.3157 14.5748 5.4695 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