Gaussian 09 GINC-KIMIK2021 CBGUSER 000235203 EM64L-G09RevD.01 17-Dec-2017 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 268.18609999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28460.inp" -scrdir="/scratch/" chk=000235203.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 000235203 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 16 16 17 17 18 18 19 19 20 20 21 12 13 10 12 10 27 28 13 29 30 15 8 9 11 22 10 13 23 12 15 24 14 25 16 26 17 18 19 31 20 32 21 33 21 34 35 1.1994 1.2158 1.3109 1.429 1.3941 1.0077 1.0179 1.3959 1.0139 1.0052 1.1549 1.5548 1.5525 1.5062 1.1219 1.5301 1.5289 1.1217 1.5497 1.4516 1.1396 1.3374 1.0924 1.4735 1.0947 1.4039 1.4056 1.3977 1.0877 1.3963 1.0899 1.3981 1.0889 1.3993 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 27 13 13 29 8 8 8 9 9 11 7 7 7 10 10 13 7 7 7 12 12 15 3 3 4 7 7 14 1 1 3 2 2 5 11 11 16 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 27 28 28 29 30 30 9 11 22 11 22 22 10 13 23 13 23 23 12 15 24 15 24 24 4 8 8 14 25 25 3 9 9 5 8 8 16 26 26 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 123.232 119.4285 117.2766 114.6648 118.49 123.1126 115.2924 110.0376 109.7851 108.1203 111.072 107.6279 110.1286 110.6058 109.7218 107.1929 108.9717 108.917 111.4245 111.0401 110.5905 107.9682 112.2112 106.3101 108.5072 118.6359 125.4589 115.7717 122.6541 115.5471 121.7653 120.914 123.9354 115.0686 120.3944 123.8733 115.6556 123.3807 122.0183 114.588 121.0937 119.1931 119.7118 119.9838 120.0799 119.9362 119.9711 120.0321 119.99 120.2088 119.8334 119.9573 120.2163 119.8211 119.9625 119.9067 120.0839 120.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 6 6 15 15 9 9 14 14 -1 -2 179.6629 estimate D2E/DX2|estimate D2E/DX2 178.6579 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 12 12 10 10 27 27 28 28 29 29 30 30 9 9 9 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 9 9 22 22 7 7 13 13 23 23 7 7 10 10 23 23 7 7 15 15 24 24 7 7 25 25 11 11 26 26 14 14 18 18 14 14 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 1 9 3 8 3 8 2 8 2 8 10 13 23 10 13 23 10 13 23 12 15 24 12 15 24 12 15 24 14 25 14 25 14 25 3 4 3 4 3 4 2 5 2 5 2 5 1 3 1 3 1 3 16 26 16 26 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -176.1169 -0.5061 170.5563 -12.6113 -155.3224 28.6469 -9.2287 174.7406 -6.8936 176.1697 -166.013 17.0503 43.3204 -76.928 161.9337 -79.2213 160.5303 39.3919 160.6119 40.3635 -80.7749 -56.8535 177.8941 59.319 64.9259 -60.3265 -178.9016 -174.4507 60.2968 -58.2782 -130.4407 51.6323 107.6327 -70.2943 -11.5022 170.5708 -15.8194 159.903 104.8767 -79.4009 -133.3794 42.343 48.9088 -134.2738 -72.3282 104.4893 167.4625 -15.7201 -141.8275 41.4481 -17.4892 165.7865 100.9824 -75.7419 -178.8536 -0.2322 -1.0535 177.5679 -46.6676 133.7482 134.6178 -44.9664 -179.5147 0.369 0.0673 179.951 179.8708 -1.0762 0.2808 179.3338 -0.2597 179.9725 179.8564 0.0887 -0.4383 179.4254 -179.4916 0.3721 0.1038 -179.732 179.8713 0.0355 0.2463 -179.9178 -179.6172 0.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10410 LenP2D= 33616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.02D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00253 0.00418 0.00598 0.00667 0.01030 0.01450 0.01611 0.01683 0.01748 0.01781 0.01800 0.02007 0.02041 0.02060 0.02097 0.02102 0.02112 0.02113 0.02120 0.02131 0.02275 0.02874 0.02994 0.03649 0.04432 0.04529 0.04864 0.05126 0.05357 0.05554 0.06001 0.06818 0.06959 0.07698 0.08538 0.11456 0.13804 0.14668 0.15751 0.15991 0.15998 0.15999 0.16000 0.16000 0.16005 0.16029 0.16097 0.16177 0.16695 0.18517 0.20815 0.22000 0.22018 0.22035 0.22676 0.23033 0.23662 0.24664 0.24950 0.25113 0.25195 0.26109 0.26752 0.26925 0.27399 0.29076 0.29644 0.29860 0.31417 0.31543 0.31995 0.34309 0.34620 0.34837 0.34889 0.34949 0.34996 0.35212 0.35834 0.38200 0.38794 0.41520 0.41789 0.44762 0.45317 0.45375 0.45549 0.45898 0.46051 0.46482 0.46577 0.46699 0.47832 0.58355 0.60075 0.85318 1.00406 1.31592 RFO step: Lambda=-8.05648533D-08. 1 2 3 0.00242251 0.00000332 0.00000000 0.00000187 0.00000037 0.00000037 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 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 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 2.36925 2.39012 2.49798 2.66778 2.59317 1.92359 1.92877 2.61838 1.93010 1.92568 2.25309 2.96354 2.98088 2.86260 2.08957 2.91361 2.92180 2.09200 2.94546 2.77056 2.09954 2.57541 2.07803 2.79080 2.08162 2.69268 2.68971 2.66179 2.07031 2.66619 2.07369 2.67714 2.07058 2.67109 2.07034 2.07024 2.11954 2.13294 2.05614 2.09017 2.06245 2.13733 2.07467 1.87855 1.94213 1.89143 1.96368 1.88369 1.90219 1.93592 1.93193 1.88634 1.90974 1.88615 1.91299 1.89416 1.94791 1.86524 1.97288 1.87704 1.90226 2.06236 2.20155 2.01920 2.15237 2.02857 2.10215 2.12738 2.14673 2.00878 2.13417 2.13662 2.01238 2.22165 2.05383 2.00770 2.15027 2.07003 2.06288 2.10653 2.09603 2.08049 2.11454 2.07962 2.08902 2.10217 2.08915 2.09182 2.09425 2.09293 2.09599 2.08597 2.09758 2.09960 3.13634 3.10556 3.03183 -0.12322 2.89983 -0.26685 -3.09945 0.05421 -0.05334 3.10031 -0.03225 3.10412 -3.03049 0.10588 0.72086 -1.40251 2.78557 -1.43817 2.72165 0.62655 2.75382 0.63045 -1.46465 -1.08102 3.01675 0.93858 1.06483 -1.12059 3.08443 -3.11905 0.97872 -1.09945 -2.09686 1.05939 2.07654 -1.05040 -0.01206 -3.13900 -0.13403 2.99439 2.00228 -1.15247 -2.19886 0.92957 1.08925 -2.04711 -1.04945 2.09737 -3.11485 0.03197 -2.29210 0.87489 -0.12144 3.04555 1.97915 -1.13705 -3.13766 -0.00130 -0.01132 3.12505 0.07542 -3.06986 -3.06107 0.07684 -3.13787 0.02171 0.00740 -3.11621 3.13753 -0.00972 -0.00757 3.12837 -0.00169 -3.13410 3.12208 -0.01033 0.00198 3.13817 -3.13393 0.00226 -0.00406 -3.13727 3.12833 -0.00487 0.00392 3.13711 -3.13226 0.00093 -0.00002 -0.00005 0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 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0.00132 0.00055 0.00018 0.00023 0.00030 -0.00007 -0.00002 0.00033 -0.00004 0.00001 -0.00225 -0.00205 -0.00202 -0.00182 -0.00211 -0.00192 -0.00169 -0.00224 -0.00174 -0.00229 -0.00155 -0.00210 0.00371 0.00384 0.00385 0.00398 0.00356 0.00369 -0.00227 -0.00237 -0.00187 -0.00197 -0.00247 -0.00257 0.00021 0.00027 0.00000 0.00006 0.00006 0.00013 0.00001 0.00008 -0.00004 -0.00020 -0.00011 -0.00026 0.00005 0.00000 0.00011 0.00007 0.00001 -0.00007 0.00017 0.00008 -0.00002 0.00001 0.00002 0.00006 0.00008 -0.00002 0.00016 0.00006 -0.00007 0.00003 -0.00011 -0.00001 2.36931 2.39005 2.49817 2.66782 2.59301 1.92355 1.92877 2.61832 1.93012 1.92567 2.25303 2.96351 2.98064 2.86269 2.08959 2.91345 2.92177 2.09200 2.94536 2.77053 2.09965 2.57536 2.07807 2.79069 2.08166 2.69265 2.68977 2.66178 2.07034 2.66619 2.07369 2.67716 2.07059 2.67110 2.07033 2.07024 2.11942 2.13324 2.05601 2.09019 2.06240 2.13759 2.07456 1.87848 1.94201 1.89160 1.96361 1.88379 1.90220 1.93571 1.93186 1.88626 1.90999 1.88628 1.91296 1.89486 1.94786 1.86539 1.97280 1.87640 1.90217 2.06203 2.20179 2.01929 2.15235 2.02831 2.10243 2.12718 2.14650 2.00922 2.13411 2.13668 2.01238 2.22184 2.05376 2.00758 2.15035 2.07000 2.06284 2.10656 2.09603 2.08047 2.11456 2.07959 2.08902 2.10218 2.08922 2.09175 2.09423 2.09291 2.09603 2.08596 2.09752 2.09967 3.13581 3.10530 3.03224 -0.12337 2.90207 -0.26451 -3.10221 0.05195 -0.05380 3.10036 -0.03241 3.10384 -3.03148 0.10477 0.72202 -1.40148 2.78672 -1.43678 2.72290 0.62791 2.75516 0.63166 -1.46333 -1.08047 3.01692 0.93881 1.06513 -1.12066 3.08441 -3.11872 0.97868 -1.09943 -2.09911 1.05733 2.07452 -1.05222 -0.01417 -3.14091 -0.13572 2.99215 2.00054 -1.15477 -2.20041 0.92747 1.09297 -2.04327 -1.04560 2.10135 -3.11129 0.03566 -2.29437 0.87252 -0.12330 3.04359 1.97668 -1.13962 -3.13745 -0.00103 -0.01132 3.12510 0.07548 -3.06973 -3.06106 0.07691 -3.13791 0.02152 0.00729 -3.11647 3.13758 -0.00972 -0.00745 3.12844 -0.00167 -3.13417 3.12225 -0.01025 0.00195 3.13818 -3.13391 0.00231 -0.00399 -3.13729 3.12849 -0.00481 0.00384 3.13714 -3.13237 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.009189 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.560848e-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 R36 1 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 14 14 16 16 17 17 18 18 19 19 20 20 21 12 13 10 12 10 27 28 13 29 30 15 8 9 11 22 10 13 23 12 15 24 14 25 16 26 17 18 19 31 20 32 21 33 21 34 35 1.2538 1.2648 1.3219 1.4117 1.3722 1.0179 1.0207 1.3856 1.0214 1.019 1.1923 1.5682 1.5774 1.5148 1.1058 1.5418 1.5462 1.107 1.5587 1.4661 1.111 1.3629 1.0996 1.4768 1.1015 1.4249 1.4233 1.4086 1.0956 1.4109 1.0973 1.4167 1.0957 1.4135 1.0956 1.0955 -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|-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 10 10 10 27 13 13 29 8 8 8 9 9 11 7 7 7 10 10 13 7 7 7 12 12 15 3 3 4 7 7 14 1 1 3 2 2 5 11 11 16 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 27 28 28 29 30 30 9 11 22 11 22 22 10 13 23 13 23 23 12 15 24 15 24 24 4 8 8 14 25 25 3 9 9 5 8 8 16 26 26 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 121.4405 122.2087 117.8084 119.7577 118.1698 122.4602 118.8696 107.6331 111.2758 108.371 112.5108 107.9273 108.9877 110.9203 110.6914 108.0791 109.4198 108.0685 109.6061 108.5275 111.6068 106.8706 113.0374 107.5465 108.9916 118.1648 126.1395 115.6916 123.3219 116.2285 120.4442 121.8901 122.9987 115.0947 122.2791 122.4193 115.3009 127.2911 117.6757 115.0326 123.2013 118.6042 118.1941 120.6953 120.0937 119.2031 121.154 119.1535 119.6917 120.4457 119.6997 119.8525 119.9916 119.9162 120.0915 119.5175 120.1824 120.2984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 6 15 9 14 -1 179.6992 -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 12 12 10 10 27 27 28 28 29 29 30 30 9 9 9 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 9 9 22 22 7 7 13 13 23 23 7 7 10 10 23 23 7 7 15 15 24 24 7 7 25 25 11 11 26 26 14 14 18 18 14 14 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 1 9 3 8 3 8 2 8 2 8 10 13 23 10 13 23 10 13 23 12 15 24 12 15 24 12 15 24 14 25 14 25 14 25 3 4 3 4 3 4 2 5 2 5 2 5 1 3 1 3 1 3 16 26 16 26 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 173.7111 -7.0599 166.1482 -15.2892 -177.5852 3.1057 -3.0564 177.6346 -1.8479 177.8529 -173.6345 6.0663 41.3021 -80.3579 159.6015 -82.4009 155.9392 35.8985 157.7822 36.1223 -83.9184 -61.938 172.8468 53.7767 61.0102 -64.205 176.7249 -178.7083 56.0765 -62.9936 -120.1414 60.6983 118.977 -60.1834 -0.691 -179.8513 -7.6796 171.5661 114.7224 -66.0319 -125.9854 53.2603 62.4095 -117.2909 -60.1292 120.1704 -178.4678 1.8318 -131.3276 50.1276 -6.9578 174.4974 113.3967 -65.1481 -179.7749 -0.0744 -0.6486 179.0519 4.321 -175.8901 -175.3863 4.4025 -179.7865 1.2441 0.4239 -178.5456 179.767 -0.5569 -0.4335 179.2426 -0.0967 -179.5705 178.8818 -0.5919 0.1133 179.8037 -179.561 0.1294 -0.2329 -179.7521 179.2401 -0.2792 0.2243 179.743 -179.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869753 0.000000 2.289416 3.667060 0.000000 4.608927 3.901070 2.326713 0.000000 6.334871 2.268038 4.541716 3.552207 0.000000 3.554322 5.197527 4.847407 6.746465 6.770274 0.000000 3.614733 2.945933 2.884627 3.785049 3.655341 3.464625 0.000000 4.172402 2.426473 2.527273 2.477855 2.476761 4.916490 1.554786 0.000000 2.432090 3.031647 2.513956 4.226724 4.527939 2.606267 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13248 0.85915 0.98188 0.82066 1.00640 1.11998 1.27465 0.33318 0.21264 0.36348 1.13243 0.85924 0.97186 0.83006 1.13087 1.18948 1.09613 0.32176 0.31940 0.34842 1.15964 0.83040 0.87616 0.72563 0.92984 0.92206 1.11175 0.28013 -0.11626 0.29667 1.15918 0.83116 0.83055 0.76186 1.12592 0.99981 1.00171 0.45255 0.19912 0.22385 1.15917 0.83122 0.82988 0.73366 1.05007 0.96668 1.12046 0.30851 0.17198 0.45418 1.16035 0.82965 0.94676 0.73097 0.91445 0.95051 0.88250 0.19391 0.17773 0.19713 1.17432 0.81399 0.72015 0.65667 0.87611 0.82753 0.91925 0.05523 0.04103 0.23170 1.17425 0.81397 0.72062 0.64540 0.87986 0.91462 0.86303 0.08518 0.20192 0.06191 1.17422 0.81398 0.72160 0.63173 0.92220 0.85916 0.89371 0.15956 0.00941 0.06253 1.17451 0.81410 0.77897 0.30101 0.76866 0.88209 0.85877 0.17209 -0.04755 0.14011 1.17437 0.81395 0.75190 0.46469 0.90562 0.77974 0.93321 -0.02808 0.24181 0.09474 1.17452 0.81396 0.79009 0.33137 0.74467 0.86763 0.88483 0.16770 0.06660 0.19079 1.17452 0.81391 0.79244 0.23435 0.85135 0.84481 0.79881 0.12961 0.00899 0.13876 1.17439 0.81390 0.75598 0.55410 0.92723 0.75113 0.93868 0.05737 0.24546 0.13499 1.17455 0.81365 0.77902 0.30788 0.84494 0.87844 0.83148 0.17407 0.17053 0.21100 1.17434 0.81391 0.75913 0.39714 0.90777 0.85281 0.85544 -0.11197 -0.03364 -0.02196 1.17436 0.81400 0.75312 0.53517 0.92522 0.85652 0.84591 0.15271 0.19750 0.16036 1.17436 0.81402 0.75306 0.54685 0.90859 0.85326 0.86491 0.05723 0.19702 0.23089 1.17439 0.81411 0.75573 0.50810 0.91088 0.85156 0.85871 -0.01045 0.16913 0.20143 1.17439 0.81411 0.75630 0.51277 0.92163 0.85014 0.84858 0.09051 0.15704 0.10150 1.17439 0.81414 0.75617 0.51869 0.93003 0.84014 0.84990 0.14182 0.09218 0.12311 0.50856 0.23606 0.50354 0.22669 0.48195 0.17661 0.51648 0.20190 0.51566 0.24731 0.50008 0.18745 0.48850 0.17498 0.49051 0.16995 0.50061 0.18407 0.52042 0.23630 0.51752 0.22857 0.51943 0.25123 0.51881 0.24808 0.51913 0.24679 -1.1835 11.5994 -0.4762 11.6694 -108.3922 -122.3859 -122.8397 -23.4135 1.6270 1.4217 9.4804 -4.5133 -4.9671 -23.4135 1.6270 1.4217 28.3960 122.8627 27.2959 -65.9437 46.3111 35.4176 -14.4096 45.2506 4.0181 6.7575 -5978.0019 -1789.0801 -1093.4838 -168.1078 -77.3769 -81.8385 -183.9648 -132.5011 -70.1804 -1177.6278 -1181.9707 -494.9621 63.8448 62.6866 -45.0310 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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.110390 0.000000 2.331306 3.735788 0.000000 4.641102 3.606416 2.311453 0.000000 6.498610 2.321936 4.737264 3.680853 0.000000 3.599746 5.299390 4.918479 6.781298 6.658518 0.000000 3.597538 3.092002 2.913449 3.811923 3.557519 3.547022 0.000000 4.196083 2.467205 2.555091 2.468752 2.478221 4.978764 1.568236 0.000000 2.475867 3.148923 2.507767 4.144535 4.502559 2.657992 1.577414 2.538957 0.000000 3.517645 3.032867 1.321876 1.372248 3.541470 5.417248 2.561893 1.541815 2.797045 0.000000 3.760290 4.564870 3.432256 4.422065 4.631209 3.859207 1.514821 2.545202 2.571496 3.263362 0.000000 1.253753 3.945349 1.411730 3.623978 5.246700 3.585624 2.545626 2.971650 1.558668 2.384771 3.028923 0.000000 5.190546 1.264798 3.550756 3.035982 1.385589 5.521955 2.561917 1.546150 3.216217 2.520515 3.861522 3.944246 0.000000 4.895595 5.504082 4.794743 5.646940 5.281637 4.192569 2.533822 3.623116 3.640102 4.561720 1.362851 4.299814 4.751053 0.000000 2.834610 4.276384 3.787861 5.594302 5.651479 1.192284 2.518125 3.854178 1.466117 4.234030 3.071058 2.523387 4.450232 3.730112 0.000000 5.702840 6.942774 5.799482 6.652917 6.576053 5.149329 3.937464 4.903954 4.924001 5.666302 2.545039 5.328832 6.132420 1.476828 4.872849 0.000000 5.559482 7.630146 5.769483 6.712421 7.348832 5.740641 4.599521 5.409178 5.394109 5.818847 3.085867 5.391628 6.815984 2.552640 5.422967 1.424904 0.000000 7.017763 7.890356 7.153544 7.898033 7.344481 5.930935 5.016910 6.004635 6.056501 6.936805 3.787340 6.641326 7.069289 2.493917 5.842409 1.423336 2.443899 0.000000 6.758017 9.028919 7.071901 7.962216 8.645450 6.905780 6.003481 6.779254 6.775628 7.148845 4.490925 6.710544 8.185162 3.834776 6.711887 2.462415 1.408559 2.816751 0.000000 8.004612 9.253569 8.243921 8.988053 8.645330 7.068652 6.333288 7.267289 7.318063 8.088841 5.003807 7.754418 8.401048 3.801466 7.059172 2.468661 2.826884 1.410885 2.445012 0.000000 7.897334 9.766454 8.213671 9.020800 9.232895 7.504936 6.755036 7.605895 7.633159 8.185694 5.292604 7.789743 8.899111 4.329753 7.442379 2.853801 2.452211 2.445868 1.416683 1.413479 0.000000 4.496211 3.073852 3.940398 4.620377 3.383515 3.543537 1.105755 2.185204 2.187399 3.472894 2.146477 3.496101 2.609175 2.624955 2.721079 4.101244 5.045826 4.920645 6.404881 6.310989 6.951600 0.000000 4.954741 3.345321 3.266261 2.688974 2.518801 5.725664 2.182300 1.107041 3.470357 2.159053 2.598477 3.803357 2.182846 3.450026 4.667017 4.562289 5.052468 5.595539 6.346222 6.790581 7.117981 2.661510 0.000000 3.122584 2.329093 2.798241 4.110944 4.134033 3.189434 2.177118 2.669500 1.111030 2.916424 3.494148 2.169791 2.790911 4.527829 2.108097 5.895004 6.443901 6.962518 7.837478 8.273073 8.662062 2.497988 3.740308 0.000000 3.315882 5.064776 3.011897 4.151352 5.202469 4.328473 2.230758 2.881281 2.907185 3.078460 1.099645 2.761180 4.371471 2.141335 3.511058 2.823952 2.819278 4.220464 4.188817 5.240135 5.232404 3.114713 2.894598 3.888933 0.000000 5.533527 5.373460 5.403995 6.141951 5.084251 4.162431 2.722158 3.863434 3.866806 5.052324 2.113131 4.853510 4.678925 1.101546 3.819140 2.184291 3.493667 2.637784 4.645992 4.047118 4.873960 2.341260 3.741681 4.585322 3.100454 0.000000 5.560747 3.639585 3.248178 1.017919 3.149105 7.378377 4.159858 2.637322 4.746022 2.099587 4.803859 4.471985 2.894420 5.900387 6.196214 6.916479 7.084331 8.061837 8.311249 9.162298 9.277431 4.799430 2.591197 4.634692 4.675318 6.290582 0.000000 4.719009 4.335232 2.486846 1.020662 4.634500 7.296735 4.614122 3.403873 4.705852 2.057090 5.147446 3.891865 3.951255 6.420723 6.122771 7.347259 7.250331 8.648984 8.449711 9.680091 9.595860 5.494007 3.665665 4.664980 4.715190 6.996272 1.763304 0.000000 7.260199 2.549020 5.539292 4.443104 1.021363 7.224159 4.393059 3.416662 5.191759 4.390810 5.556495 6.016212 2.073457 6.151898 6.269385 7.471785 8.310386 8.161262 9.604790 9.479474 10.139035 4.079423 3.539620 4.656479 6.174972 5.839362 3.860619 5.326666 0.000000 6.841126 3.242189 5.047708 3.851240 1.019024 7.036658 3.723537 2.651057 4.927310 3.789576 4.500705 5.605635 2.115158 5.004126 6.049071 6.165888 6.928503 6.864762 8.151839 8.101286 8.682392 3.574157 2.245841 4.763899 5.053095 4.841507 3.214694 4.839226 1.756878 0.000000 4.729230 7.222876 4.926910 5.978944 7.114045 5.538061 4.272960 4.964228 4.901498 5.110050 2.812345 4.626825 6.456591 2.797867 5.083777 2.190000 1.095563 3.443054 2.165673 3.922205 3.438370 4.935937 4.698881 5.961439 2.181797 3.873340 6.456927 6.414759 8.104736 6.768741 0.000000 7.410834 7.686822 7.479683 8.145231 7.085477 5.877678 5.024484 6.044510 6.113781 7.162049 4.047587 6.931272 6.905757 2.686353 5.843622 2.179866 3.438773 1.097349 3.914072 2.174524 3.438354 4.687596 5.671799 6.908608 4.714420 2.358060 8.232876 8.971956 7.809439 6.631033 4.352791 0.000000 6.963802 9.658515 7.336277 8.252268 9.335706 7.533206 6.673646 7.355364 7.330402 7.520158 5.167801 7.044650 8.826746 4.720416 7.314844 3.451869 2.171161 3.912416 1.095704 3.438203 2.180113 7.199147 6.933528 8.408207 4.659974 5.616928 8.659744 8.624134 10.322297 8.849101 2.485987 5.009711 0.000000 9.009468 10.024684 9.255722 9.946107 9.330181 7.795228 7.191246 8.137261 8.201885 9.052180 5.943260 8.741770 9.175366 4.668916 7.871988 3.457511 3.922434 2.175476 3.440221 1.095575 2.179692 7.046009 7.640623 9.116279 6.269024 4.717981 10.066402 10.674411 10.108806 8.760738 5.017722 2.500842 4.346714 0.000000 8.838092 10.854594 9.206164 9.996992 10.281804 8.489255 7.843272 8.668973 8.696697 9.204188 6.371694 8.796088 9.974536 5.425220 8.475869 3.949318 3.443870 3.440369 2.183512 2.181867 1.095524 8.046559 8.152173 9.736728 6.256194 5.947841 10.250600 10.536426 11.188481 9.699404 4.339434 4.344906 2.512876 2.515477 0.000000 0.4619389 0.1679547 0.1561191 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10346 LenP2D= 33322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -947.776606542691 -947.580778221218 0.195828321473 -948.045304878291 -0.464526657073 -948.106044522771 -0.060739644480 -948.186521985766 -0.080477462995 -948.190936789101 -0.004414803335 -948.191515830197 -0.000579041096 -948.191633506097 -0.000117675900 -948.191643879120 -0.000010373023 -948.191636828918 0.000007050201 -948.191635534512 0.000001294407 -948.191637443670 -0.000001909158 -948.191637508003 -0.000000064333 -948.191637563785 -0.000000055783 -948.191637574121 -0.000000010335 -948.191637574407 -0.000000000286 -948.191637574470 -0.000000000064 -948.191637574458 0.000000000012 -948.191637574 18 9.445483044784e+02 -5.330917976058e+03 1.877988879969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65615245e-01 4.56357351e+00 -1.87350937e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011414949 -0.070695501 0.031890176 -0.036867096 -0.054272173 -0.025987434 -0.000635799 -0.004118895 0.007136523 -0.003120254 -0.013656156 -0.006288609 0.002760358 -0.002145690 -0.000542441 0.048307912 -0.058862221 -0.038537929 0.000080904 0.006535841 -0.010034006 0.008702641 0.006376649 -0.001667235 -0.020569113 -0.002084840 -0.007856428 0.002506656 0.008215547 0.009423081 -0.019261609 0.002980424 0.000373361 -0.014144147 0.069991115 -0.026499503 0.022107489 0.057216096 0.019448963 0.019423456 0.000514934 -0.004678906 -0.043718594 0.049968164 0.033399813 -0.008648979 -0.000490131 -0.005801475 -0.002097572 0.002754245 0.005395038 0.001736906 -0.002486890 -0.006510200 0.001063210 0.006409779 0.008530898 0.007248151 -0.007134300 -0.004089680 0.010183832 -0.000116727 0.004075202 0.001159618 -0.001543609 0.009565402 -0.008309156 -0.006044901 -0.000992823 0.013930101 0.001201053 0.007283983 0.003735269 -0.000679451 0.004769210 -0.005295500 -0.002735420 -0.003328086 0.000642879 0.013050070 -0.007175521 0.001739493 -0.005662114 0.004425443 -0.007810077 -0.002574391 -0.003422015 0.010750045 0.007968116 0.006144995 -0.004253769 0.003697543 0.000719676 -0.001701479 -0.002306061 -0.003034179 0.001259598 0.003189912 0.003420727 0.003056360 -0.002751974 -0.001337968 0.004623317 0.000291958 0.001781947 0.070695501 0.018939750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.214341939869 -948.214371389500 -0.000029449630 -948.214371312401 0.000000077099 -948.214371484049 -0.000000171648 -948.214371544918 -0.000000060869 -948.214371554230 -0.000000009312 -948.214371554771 -0.000000000541 -948.214371554818 -0.000000000047 -948.214371554835 -0.000000000017 -948.214371555 9 9.435679479122e+02 -5.287285811066e+03 1.856748651073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.772136 -18.750847 -14.064675 -14.057882 -14.005705 -14.003746 -10.047159 -10.026791 -10.012863 -9.969048 -9.957939 -9.954706 -9.938464 -9.926563 -9.923872 -9.921027 -9.914363 -9.914239 -9.913938 -9.913822 -9.913231 -0.986926 -0.960237 -0.913924 -0.868847 -0.836862 -0.825374 -0.790116 -0.780504 -0.727222 -0.716707 -0.682928 -0.674544 -0.618424 -0.614914 -0.582689 -0.567146 -0.551366 -0.542160 -0.519310 -0.514565 -0.504604 -0.490496 -0.479798 -0.469638 -0.451290 -0.442020 -0.427449 -0.414955 -0.407014 -0.395882 -0.385926 -0.384683 -0.381237 -0.374379 -0.364440 -0.357163 -0.350299 -0.340117 -0.333782 -0.326491 -0.311530 -0.304483 -0.291253 -0.287611 -0.281239 -0.275229 -0.270650 -0.242334 -0.239157 -0.234165 -0.232676 -0.210256 -0.206205 -0.093834 -0.080974 -0.061803 -0.044566 -0.013853 -0.003103 -0.000680 0.005595 0.010769 0.038176 0.063921 0.067584 0.078910 0.085995 0.091791 0.099762 0.102641 0.112105 0.114506 0.120465 0.127565 0.133679 0.136031 0.149130 0.155698 0.164909 0.167934 0.173611 0.178904 0.190799 0.205737 0.206477 0.217754 0.227354 0.228132 0.241976 0.247948 0.262763 0.265920 0.268504 0.273481 0.280237 0.289622 0.293157 0.304197 0.309081 0.314061 0.319073 0.330273 0.332345 0.338624 0.351037 0.354933 0.357982 0.361607 0.365951 0.371838 0.378571 0.380697 0.387357 0.396055 0.399844 0.407583 0.409568 0.417275 0.417924 0.423180 0.431570 0.435044 0.440508 0.450154 0.457809 0.464300 0.474711 0.479271 0.486326 0.493429 0.504276 0.508058 0.519958 0.521396 0.530771 0.540286 0.549688 0.559651 0.572954 0.586168 0.602661 0.620094 0.622461 0.644316 0.660096 0.663888 0.671538 0.684648 0.695774 0.712533 0.722170 0.742022 0.742603 0.761877 0.773255 0.794915 0.801372 0.827588 0.848067 0.855758 0.858410 0.874131 0.886259 0.891407 0.907022 0.910163 0.913491 0.922395 0.948306 0.966688 0.971239 0.979776 1.000158 1.032467 1.050092 1.061580 1.091740 1.109424 1.130303 1.138175 1.163049 1.183769 1.217570 1.249315 1.259181 1.293351 1.325716 1.351228 1.373774 1.394754 1.449551 1.468862 1.491628 1.540583 1.689682 1.722571 22.284693 22.377496 22.441880 22.479836 22.525067 22.528706 22.547033 22.572154 22.602949 22.638985 22.659639 22.676625 22.684541 22.760158 22.780129 31.406326 31.434681 31.503469 31.559901 41.535056 41.549255 29.117144 29.116690 22.045883 22.045292 22.044331 22.047867 15.957420 15.957702 15.956752 15.955343 15.957597 15.955330 15.948453 15.955166 15.954080 15.954346 15.955875 15.954245 15.955900 15.956001 15.954801 2.471896 2.503512 1.995090 2.131903 1.993224 2.200067 1.523017 1.562049 1.570695 1.638512 1.601344 1.628360 1.797998 1.618202 1.631751 1.408376 1.452516 1.433815 1.352216 1.375914 1.728068 1.394569 1.321129 1.154796 1.237498 1.478265 1.360272 1.342319 1.354165 1.606081 1.546771 1.850182 1.317553 1.625492 1.652518 1.611802 1.734087 0.975120 1.337402 1.631065 1.468185 1.362240 1.934743 1.523034 1.471956 1.173270 2.007518 2.273214 1.907717 1.133778 2.115909 1.305871 2.210711 2.006555 1.476099 2.116442 1.375768 1.891559 1.801376 1.811188 1.684805 1.382224 1.433541 1.396201 1.270676 1.216796 1.220449 1.334556 1.500777 1.457121 1.627406 1.479600 1.441064 1.190597 1.499225 1.482798 1.532295 1.538444 1.398373 1.901903 1.797602 1.338914 1.373223 1.602408 1.744160 1.352829 1.105172 1.420582 1.610039 1.642145 1.452835 1.607972 1.625932 1.412812 1.600298 1.791857 1.389000 1.522508 1.460636 1.648814 1.546901 2.105617 1.518586 1.963484 1.864469 1.732783 1.721259 1.605357 1.856037 1.692044 1.653737 1.738518 1.695066 2.116279 2.055762 2.295085 1.927854 2.388997 2.509853 2.323966 2.159109 1.883921 2.015532 2.012350 2.131085 2.076299 1.864012 1.876368 2.322266 2.086628 2.355385 2.131345 2.549538 1.990014 2.046744 2.094759 1.985809 2.077734 2.297286 2.182874 2.200189 2.793278 2.494423 2.138833 2.131212 2.092979 2.044012 2.249707 2.077162 2.371552 2.420281 2.560253 2.503233 2.805428 2.474746 2.591195 2.673768 3.085570 2.724925 2.704172 3.298909 2.699844 3.174877 2.735191 2.908240 2.881206 3.150523 3.062673 2.846713 2.971883 3.012182 2.904179 2.945441 3.086935 3.100525 2.830062 3.052242 2.822886 2.730798 2.571044 2.765139 2.915305 2.797908 2.953734 3.293615 2.846468 3.077633 3.241689 3.399138 3.580508 3.115473 3.117225 3.181366 3.735856 5.143985 5.161896 57.410114 57.408858 57.408980 57.402325 57.400531 57.403563 57.405427 57.407690 57.405335 57.395050 57.394917 57.380923 57.397580 57.393213 57.389311 80.073480 80.070306 80.060049 80.070445 105.843597 105.843744 9.435679479122D+02 PT4890S 2017-12-17T19:47:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.104505 -0.199642 -0.016006 -0.585718 -0.625807 0.016024 -0.315980 -0.360752 -0.248087 0.157243 -0.131959 -0.032162 0.212450 -0.353230 -0.185551 0.407035 -0.414867 -0.400193 -0.233579 -0.226961 -0.240572 0.255376 0.269772 0.341440 0.281621 0.237031 0.312472 0.336518 0.339531 0.315321 0.243287 0.253906 0.229347 0.233116 0.234081 0.00000 -14.00375 -10.04716 -10.02679 -10.01286 -9.96905 -9.95794 -9.95471 -9.93846 -9.92656 -9.92387 -9.92103 -9.91436 -9.91424 -9.91394 -9.91382 -9.91323 -0.98693 -0.96024 -0.91392 -0.86885 -0.83686 -0.82537 -0.79012 -0.78050 -0.72722 -0.71671 -0.68293 -0.67454 -0.61842 -0.61491 -0.58269 -0.56715 -0.55137 -0.54216 -0.51931 -0.51456 -0.50460 -0.49050 -0.47980 -0.46964 -0.45129 -0.44202 -0.42745 -0.41496 -0.40701 -0.39588 -0.38593 -0.38468 -0.38124 -0.37438 -0.36444 -0.35716 -0.35030 -0.34012 -0.33378 -0.32649 -0.31153 -0.30448 -0.29125 -0.28761 -0.28124 -0.27523 -0.27065 -0.24233 -0.23916 -0.23417 -0.23268 -0.21026 -0.20620 -0.09383 -0.08097 -0.06180 -0.04457 -0.01385 -0.00310 -0.00068 0.00560 0.01077 0.03818 0.06392 0.06758 0.07891 0.08599 0.09179 0.09976 0.10264 0.11210 0.11451 0.12046 0.12757 0.13368 0.13603 0.14913 0.15570 0.16491 0.16793 0.17361 0.17890 0.19080 0.20574 0.20648 0.21775 0.22735 0.22813 0.24198 0.24795 0.26276 0.26592 0.26850 0.27348 0.28024 0.28962 0.29316 0.30420 0.30908 0.31406 0.31907 0.33027 0.33235 0.33862 0.35104 0.35493 0.35798 0.36161 0.36595 0.37184 0.37857 0.38070 0.38736 0.39605 0.39984 0.40758 0.40957 0.41727 0.41792 0.42318 0.43157 0.43504 0.44051 0.45015 0.45781 0.46430 0.47471 0.47927 0.48633 0.49343 0.50428 0.50806 0.51996 0.52140 0.53077 0.54029 0.54969 0.55965 0.57295 0.58617 0.60266 0.62009 0.62246 0.64432 0.66010 0.66389 0.67154 0.68465 0.69577 0.71253 0.72217 0.74202 0.74260 0.76188 0.77326 0.79492 0.80137 0.82759 0.84807 0.85576 0.85841 0.87413 0.88626 0.89141 0.90702 0.91016 0.91349 0.92239 0.94831 0.96669 0.97124 0.97978 1.00016 1.03247 1.05009 1.06158 1.09174 1.10942 1.13030 1.13817 1.16305 1.18377 1.21757 1.24931 1.25918 1.29335 1.32572 1.35123 1.37377 1.39475 1.44955 1.46886 1.49163 1.54058 1.68968 1.72257 22.28469 22.37750 22.44188 22.47984 22.52507 22.52871 22.54703 22.57215 22.60295 22.63899 22.65964 22.67663 22.68454 22.76016 22.78013 31.40633 31.43468 31.50347 31.55990 41.53506 41.54925 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 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 -18.77214 -18.75085 -14.06468 -14.05788 -14.00570 -14.00375 -10.04716 -10.02679 -10.01286 -9.96905 -9.95794 -9.95471 -9.93846 -9.92656 -9.92387 -9.92103 -9.91436 -9.91424 -9.91394 -9.91382 -9.91323 -0.98693 -0.96024 -0.91392 -0.86885 -0.83686 -0.82537 -0.79012 -0.78050 -0.72722 -0.71671 -0.68293 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13257 0.85909 0.98323 0.84713 1.00035 1.11415 1.24699 0.34578 0.27029 0.35599 1.13253 0.85916 0.97532 0.85226 1.07777 1.13094 1.16726 0.29758 0.33601 0.40685 1.15964 0.83041 0.87662 0.72234 0.94987 0.91112 1.10302 0.27653 -0.09068 0.27407 1.15910 0.83126 0.82375 0.75053 1.11560 0.99477 1.03423 0.41604 0.20193 0.27315 1.15916 0.83125 0.82785 0.73483 1.04889 1.00392 1.08072 0.31003 0.23929 0.38149 1.16045 0.82961 0.95425 0.75534 0.87242 0.97628 0.85652 0.21139 0.17868 0.21483 1.17435 0.81397 0.72136 0.66172 0.86791 0.81486 0.92820 0.04734 0.03847 0.23472 1.17428 0.81396 0.72167 0.64571 0.88142 0.91268 0.85066 0.08579 0.20321 0.06691 1.17424 0.81398 0.72256 0.63948 0.93117 0.84171 0.89280 0.14986 0.02211 0.05350 1.17451 0.81411 0.77959 0.29709 0.77653 0.86845 0.86108 0.14812 -0.05327 0.14395 1.17437 0.81396 0.74707 0.49855 0.89826 0.77500 0.92881 -0.02755 0.24228 0.07612 1.17457 0.81398 0.78816 0.35152 0.73626 0.85007 0.88094 0.17145 0.08352 0.18520 1.17458 0.81395 0.79041 0.25268 0.83661 0.81860 0.80814 0.11501 0.03392 0.13692 1.17443 0.81390 0.75635 0.56239 0.91933 0.74722 0.93211 0.03752 0.24767 0.16842 1.17462 0.81370 0.78318 0.33294 0.81318 0.89128 0.80662 0.18926 0.14986 0.21725 1.17438 0.81396 0.75930 0.40575 0.90691 0.77295 0.91819 -0.12664 0.20362 -0.32110 1.17438 0.81402 0.75177 0.56365 0.93196 0.75924 0.92056 0.12633 0.23562 0.11433 1.17440 0.81404 0.75354 0.55175 0.91949 0.75645 0.93128 0.06411 0.25168 0.18014 1.17442 0.81411 0.75529 0.52901 0.91298 0.75139 0.93917 -0.02430 0.24221 0.14064 1.17441 0.81413 0.75450 0.53302 0.92752 0.75384 0.92434 0.07917 0.24277 0.03520 1.17443 0.81415 0.75675 0.53231 0.93605 0.75059 0.91196 0.13361 0.24097 -0.01095 0.51419 0.23275 0.51077 0.22480 0.49426 0.16853 0.51515 0.23081 0.51553 0.26327 0.49199 0.18106 0.48297 0.16810 0.48474 0.16789 0.49179 0.18355 0.51720 0.25191 0.51618 0.25542 0.51566 0.25505 0.51597 0.25531 0.51551 0.25280 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.155561 -0.235684 -0.012936 -0.600360 -0.617423 -0.009763 -0.302886 -0.356307 -0.241414 0.189837 -0.126885 -0.035680 0.219172 -0.359330 -0.171892 0.492683 -0.391857 -0.396885 -0.234908 -0.238894 -0.239872 0.253057 0.264431 0.337213 0.254034 0.221196 0.326941 0.348928 0.347368 0.324666 0.230891 0.228401 0.229298 0.228723 0.231696 0.00000 5.69786178e-02 4.94431532e+00 -8.80691421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1448 12.5672 -2.2385 12.7658 -111.0590 -127.1273 -118.7882 -21.3095 2.1959 -2.2347 7.9325 -8.1358 0.2033 -21.3095 2.1959 -2.2347 85.3914 132.5500 -26.5790 -77.2163 60.7878 18.7185 10.7705 54.3968 -13.3056 -9.8583 -6249.5795 -1809.1982 -1226.1785 -26.9278 -141.8874 -156.5222 -45.1710 1.5606 70.6932 -1316.1770 -1171.8654 -481.9612 33.2888 40.1722 -114.7952 0 -948.2143716 8.583E-9 2.26E-5 5.8976126,-6.0487479,0.1511354,-15.8430869,1.6325739,-1.6614482 C01 [X(C15H14N4O2)] 0.0569786 4.9443153 -0.8806914 @ -0.000000344 0.000012810 -0.000005364 0.000013329 0.000059859 0.000031241 0.000039973 0.000004097 0.000083056 0.000006229 -0.000030715 -0.000022531 0.000010982 -0.000027690 0.000019878 0.000007133 -0.000001847 -0.000003104 -0.000023225 -0.000027677 -0.000031465 -0.000033319 0.000035620 0.000056401 0.000067631 0.000047267 0.000028767 -0.000041659 0.000005454 -0.000051350 0.000033660 -0.000002209 -0.000010566 -0.000040975 -0.000030491 -0.000035003 -0.000005323 -0.000051419 -0.000048260 -0.000003684 -0.000011727 0.000012889 -0.000018111 0.000007177 -0.000003601 -0.000017013 -0.000006769 -0.000007491 0.000017123 -0.000005624 -0.000016578 0.000012786 0.000000284 -0.000006766 -0.000001361 -0.000004026 -0.000004552 -0.000006525 0.000000782 -0.000011319 0.000000099 -0.000004570 -0.000006283 0.000007288 0.000011175 -0.000005429 -0.000000756 -0.000002501 -0.000005838 -0.000017474 -0.000008330 0.000021117 -0.000021612 0.000006734 0.000004714 -0.000007830 0.000006693 -0.000005052 0.000029166 -0.000004039 0.000038398 0.000006649 -0.000003524 0.000002285 -0.000003634 0.000008687 0.000003400 -0.000012804 0.000015028 0.000009683 0.000003280 0.000004253 -0.000004018 -0.000005376 0.000003120 -0.000004863 0.000011580 -0.000001867 -0.000007047 -0.000005377 0.000000001 -0.000011593 -0.000000503 -0.000004018 -0.000003756 268.18609999999984 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235203 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29279.inp" -scrdir="/scratch/" chk=000235203-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 000235203 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000317 0.000068 0.067018 0.018130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.058873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.7547745239 238 560 238 74 74 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 35 35 35 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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.110390 0.000000 2.331305 3.735788 0.000000 4.641102 3.606416 2.311454 0.000000 6.498610 2.321936 4.737264 3.680853 0.000000 3.599747 5.299390 4.918479 6.781299 6.658518 0.000000 3.597539 3.092003 2.913449 3.811924 3.557519 3.547022 0.000000 4.196084 2.467206 2.555092 2.468753 2.478221 4.978764 1.568236 0.000000 2.475868 3.148923 2.507767 4.144535 4.502559 2.657992 1.577415 2.538957 0.000000 3.517645 3.032867 1.321877 1.372249 3.541470 5.417248 2.561893 1.541816 2.797045 0.000000 3.760291 4.564871 3.432257 4.422066 4.631209 3.859207 1.514821 2.545202 2.571497 3.263363 0.000000 1.253753 3.945350 1.411730 3.623978 5.246700 3.585624 2.545626 2.971651 1.558669 2.384772 3.028924 0.000000 5.190546 1.264798 3.550755 3.035982 1.385590 5.521955 2.561918 1.546150 3.216216 2.520514 3.861522 3.944246 0.000000 4.895595 5.504083 4.794744 5.646941 5.281637 4.192569 2.533822 3.623116 3.640103 4.561720 1.362851 4.299815 4.751053 0.000000 2.834610 4.276384 3.787861 5.594303 5.651479 1.192283 2.518125 3.854178 1.466117 4.234031 3.071059 2.523388 4.450232 3.730113 0.000000 5.702840 6.942775 5.799482 6.652917 6.576052 5.149329 3.937463 4.903953 4.924001 5.666302 2.545039 5.328832 6.132420 1.476828 4.872849 0.000000 5.559482 7.630147 5.769483 6.712421 7.348833 5.740641 4.599521 5.409178 5.394110 5.818847 3.085867 5.391629 6.815985 2.552640 5.422968 1.424904 0.000000 7.017763 7.890356 7.153544 7.898033 7.344481 5.930935 5.016910 6.004634 6.056501 6.936805 3.787339 6.641326 7.069290 2.493916 5.842410 1.423336 2.443900 0.000000 6.758017 9.028920 7.071901 7.962217 8.645450 6.905780 6.003481 6.779254 6.775629 7.148846 4.490925 6.710544 8.185162 3.834776 6.711888 2.462416 1.408559 2.816751 0.000000 8.004612 9.253570 8.243921 8.988053 8.645330 7.068652 6.333287 7.267289 7.318064 8.088841 5.003807 7.754419 8.401048 3.801466 7.059172 2.468661 2.826884 1.410885 2.445012 0.000000 7.897334 9.766455 8.213671 9.020801 9.232896 7.504936 6.755036 7.605895 7.633159 8.185695 5.292604 7.789743 8.899112 4.329754 7.442379 2.853802 2.452211 2.445869 1.416682 1.413480 0.000000 4.496211 3.073852 3.940398 4.620377 3.383515 3.543537 1.105755 2.185204 2.187399 3.472894 2.146477 3.496101 2.609175 2.624956 2.721080 4.101245 5.045827 4.920645 6.404882 6.310990 6.951601 0.000000 4.954741 3.345322 3.266261 2.688973 2.518801 5.725664 2.182300 1.107041 3.470357 2.159053 2.598477 3.803357 2.182846 3.450026 4.667018 4.562289 5.052468 5.595540 6.346223 6.790581 7.117982 2.661510 0.000000 3.122584 2.329093 2.798241 4.110944 4.134032 3.189434 2.177118 2.669500 1.111029 2.916423 3.494148 2.169790 2.790911 4.527829 2.108097 5.895004 6.443901 6.962518 7.837477 8.273073 8.662062 2.497988 3.740307 0.000000 3.315882 5.064777 3.011897 4.151353 5.202470 4.328472 2.230758 2.881282 2.907186 3.078461 1.099646 2.761181 4.371472 2.141335 3.511058 2.823952 2.819278 4.220464 4.188817 5.240135 5.232404 3.114714 2.894599 3.888933 0.000000 5.533527 5.373460 5.403995 6.141951 5.084251 4.162431 2.722157 3.863433 3.866806 5.052324 2.113130 4.853510 4.678925 1.101546 3.819140 2.184291 3.493667 2.637784 4.645992 4.047119 4.873961 2.341260 3.741681 4.585322 3.100454 0.000000 5.560747 3.639585 3.248179 1.017919 3.149105 7.378377 4.159858 2.637322 4.746023 2.099587 4.803859 4.471985 2.894419 5.900388 6.196215 6.916478 7.084332 8.061837 8.311249 9.162298 9.277432 4.799430 2.591197 4.634692 4.675319 6.290581 0.000000 4.719008 4.335233 2.486846 1.020662 4.634500 7.296735 4.614122 3.403873 4.705852 2.057090 5.147446 3.891865 3.951255 6.420724 6.122771 7.347258 7.250331 8.648984 8.449711 9.680091 9.595860 5.494008 3.665664 4.664980 4.715190 6.996271 1.763305 0.000000 7.260199 2.549020 5.539292 4.443104 1.021363 7.224159 4.393058 3.416662 5.191759 4.390809 5.556495 6.016212 2.073457 6.151898 6.269385 7.471784 8.310386 8.161262 9.604790 9.479474 10.139036 4.079422 3.539620 4.656478 6.174972 5.839361 3.860618 5.326666 0.000000 6.841126 3.242189 5.047708 3.851241 1.019024 7.036658 3.723537 2.651057 4.927310 3.789575 4.500705 5.605635 2.115159 5.004126 6.049071 6.165888 6.928503 6.864762 8.151840 8.101286 8.682393 3.574157 2.245841 4.763899 5.053096 4.841507 3.214694 4.839227 1.756877 0.000000 4.729230 7.222877 4.926910 5.978944 7.114045 5.538061 4.272960 4.964227 4.901499 5.110050 2.812345 4.626826 6.456591 2.797867 5.083777 2.189999 1.095562 3.443053 2.165673 3.922205 3.438370 4.935937 4.698881 5.961438 2.181797 3.873340 6.456927 6.414759 8.104735 6.768741 0.000000 7.410835 7.686823 7.479684 8.145231 7.085477 5.877678 5.024484 6.044510 6.113782 7.162049 4.047587 6.931273 6.905757 2.686353 5.843623 2.179867 3.438774 1.097349 3.914072 2.174524 3.438355 4.687597 5.671800 6.908607 4.714420 2.358061 8.232876 8.971957 7.809439 6.631033 4.352791 0.000000 6.963802 9.658516 7.336277 8.252269 9.335706 7.533206 6.673645 7.355363 7.330403 7.520158 5.167801 7.044650 8.826746 4.720415 7.314845 3.451869 2.171161 3.912415 1.095704 3.438203 2.180113 7.199147 6.933528 8.408206 4.659974 5.616928 8.659744 8.624134 10.322297 8.849101 2.485987 5.009711 0.000000 9.009468 10.024685 9.255722 9.946107 9.330182 7.795228 7.191246 8.137260 8.201885 9.052180 5.943259 8.741771 9.175366 4.668916 7.871988 3.457512 3.922435 2.175476 3.440221 1.095574 2.179692 7.046010 7.640624 9.116279 6.269024 4.717982 10.066402 10.674411 10.108806 8.760738 5.017722 2.500842 4.346713 0.000000 8.838092 10.854595 9.206164 9.996993 10.281804 8.489255 7.843272 8.668974 8.696697 9.204188 6.371694 8.796089 9.974536 5.425221 8.475870 3.949318 3.443870 3.440370 2.183512 2.181868 1.095524 8.046560 8.152173 9.736728 6.256194 5.947842 10.250600 10.536426 11.188482 9.699405 4.339434 4.344906 2.512875 2.515477 0.000000 C15H14N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:21,19,20,17,18,14,11,15,16,7,9,8,10,13,12,6,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,13.3,14.3,15.3,16.1,19.2,20.1,21.1/rA:35O1O1N2NNN1CCCC3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s4s8;s7;s1s3s9;s2s5s8;s11;s6s9;s14;s16;s16;s17;s18;s19s20;s7;s8;s9;s11;s14;s4;s4;s5;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4619389 0.1679547 0.1561190 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= 11935 NPrTT= 61908 LenC2= 10346 LenP2D= 33322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -947.804111115559 -947.183228982653 0.620882132906 -947.803631477680 -0.620402495027 -948.132455486755 -0.328824009075 -948.147102299841 -0.014646813087 -948.210702472845 -0.063600173004 -948.213684014874 -0.002981542029 -948.214276053833 -0.000592038959 -948.214371570177 -0.000095516343 -948.214385846027 -0.000014275850 -948.214357574484 0.000028271543 -948.214356547126 0.000001027358 -948.214358092268 -0.000001545142 -948.214358084638 0.000000007631 -948.214358150704 -0.000000066067 -948.214358157022 -0.000000006317 -948.214358157326 -0.000000000305 -948.214358157413 -0.000000000086 -948.214358157440 -0.000000000027 -948.214358157 19 9.435680703046e+02 -5.287285751666e+03 1.856748548680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295782. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.62D+02 1.67D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.93D+02 2.45D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.90D-01 8.31D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.10D-04 3.22D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.39D-07 3.43D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.84D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.235 -8.316 177.257 5.170 4.403 166.385 455.308 -19.727 374.884 20.873 11.459 321.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.700S 2017-12-17T20:00:52.000+01:00 -18.77214 -18.75086 -14.06467 -14.05789 -14.00572 -14.00375 -10.04716 -10.02680 -10.01287 -9.96905 -9.95794 -9.95471 -9.93847 -9.92655 -9.92387 -9.92102 -9.91435 -9.91423 -9.91393 -9.91381 -9.91322 -0.98693 -0.96025 -0.91393 -0.86885 -0.83687 -0.82538 -0.79011 -0.78050 -0.72722 -0.71671 -0.68292 -0.67454 -0.61843 -0.61491 -0.58269 -0.56714 -0.55136 -0.54216 -0.51930 -0.51457 -0.50461 -0.49050 -0.47980 -0.46964 -0.45129 -0.44203 -0.42745 -0.41495 -0.40701 -0.39588 -0.38593 -0.38468 -0.38123 -0.37438 -0.36444 -0.35717 -0.35030 -0.34010 -0.33378 -0.32650 -0.31152 -0.30448 -0.29126 -0.28761 -0.28124 -0.27523 -0.27065 -0.24234 -0.23917 -0.23416 -0.23269 -0.21025 -0.20621 -0.09384 -0.08097 -0.06181 -0.04455 -0.01386 -0.00311 -0.00068 0.00560 0.01077 0.03817 0.06392 0.06758 0.07891 0.08600 0.09179 0.09978 0.10265 0.11211 0.11450 0.12047 0.12757 0.13368 0.13603 0.14913 0.15569 0.16491 0.16794 0.17360 0.17888 0.19079 0.20573 0.20647 0.21776 0.22738 0.22813 0.24198 0.24793 0.26275 0.26594 0.26853 0.27350 0.28023 0.28961 0.29315 0.30420 0.30910 0.31405 0.31908 0.33026 0.33234 0.33863 0.35103 0.35494 0.35798 0.36162 0.36596 0.37182 0.37863 0.38071 0.38735 0.39605 0.39986 0.40759 0.40956 0.41728 0.41793 0.42321 0.43156 0.43503 0.44051 0.45015 0.45780 0.46431 0.47471 0.47926 0.48632 0.49342 0.50428 0.50806 0.51997 0.52141 0.53076 0.54029 0.54966 0.55964 0.57296 0.58619 0.60265 0.62009 0.62245 0.64427 0.66006 0.66383 0.67152 0.68464 0.69578 0.71254 0.72217 0.74200 0.74260 0.76188 0.77326 0.79491 0.80136 0.82758 0.84805 0.85575 0.85841 0.87414 0.88626 0.89140 0.90703 0.91016 0.91349 0.92239 0.94831 0.96677 0.97123 0.97978 1.00015 1.03243 1.05010 1.06158 1.09174 1.10940 1.13033 1.13816 1.16304 1.18375 1.21757 1.24931 1.25918 1.29339 1.32572 1.35124 1.37378 1.39475 1.44956 1.46885 1.49162 1.54056 1.68964 1.72255 22.28470 22.37750 22.44188 22.47984 22.52507 22.52870 22.54705 22.57216 22.60295 22.63899 22.65964 22.67662 22.68455 22.76017 22.78014 31.40633 31.43468 31.50346 31.55989 41.53505 41.54924 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.155515 -0.235695 -0.012849 -0.600349 -0.617413 -0.009719 -0.302876 -0.356331 -0.241362 0.189675 -0.126647 -0.035788 0.219207 -0.359345 -0.171953 0.492684 -0.391867 -0.396865 -0.234875 -0.238935 -0.239899 0.253026 0.264435 0.337221 0.253928 0.221220 0.326943 0.348929 0.347360 0.324665 0.230892 0.228375 0.229279 0.228734 0.231706 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 21 O O N N N N C C C C C C C C C C C C C C C -0.155515 -0.235695 -0.012849 0.075523 0.054613 -0.009719 -0.049850 -0.091896 0.095860 0.189675 0.127280 -0.035788 0.219207 -0.138124 -0.171953 0.492684 -0.160975 -0.168489 -0.005595 -0.010201 -0.008194 0.00000 2.17785833e-01 -4.93777589e+00 8.92115789e-01 2.59235216e+02 -8.31646614e+00 1.77256830e+02 5.17014755e+00 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