Gaussian 09 GINC-KIMIK2022 CBGUSER 000252420 EM64L-G09RevD.01 7-Feb-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 270.1820999999998 0 1 AuxInfo=1/0/N:15,17,19,21,18,12,11,20,16,10,8,9,13,14,7,4,6,3,5,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.1,21.1/rA:36O1O1NNNN2N2C3C3C3CCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s6s8;s4s6;s10;s11;s1s5s8;s2s3s5;s3;s7s12;s5;s16;s18;s7;s19s20;s11;s11;s4;s12;s12;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8934.inp" -scrdir="/scratch/" chk=000252420.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 000252420 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 15 15 15 16 17 17 17 18 18 19 19 20 20 21 13 14 9 14 15 8 10 24 13 14 17 9 10 16 20 9 13 11 12 22 23 16 25 26 27 28 29 18 30 31 32 19 33 21 34 21 35 36 1.2142 1.2172 1.3928 1.4298 1.4826 1.4041 1.3869 1.0198 1.4421 1.4266 1.4893 1.3884 1.3824 1.3643 1.3584 1.4241 1.4426 1.4899 1.5359 1.1139 1.117 1.5074 1.1144 1.1105 1.1045 1.1069 1.1046 1.4086 1.1065 1.1036 1.1036 1.397 1.0874 1.398 1.0909 1.4034 1.0976 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 8 8 10 13 13 14 9 16 4 4 9 3 3 6 4 4 6 10 10 10 12 12 22 11 11 11 16 16 25 1 1 5 2 2 3 3 3 3 27 27 28 7 7 12 5 5 5 30 30 31 16 16 19 18 18 21 7 7 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 10 24 24 14 17 17 10 20 9 13 13 6 8 8 6 11 11 12 22 23 22 23 23 16 25 26 25 26 26 5 8 8 3 5 5 27 28 29 28 29 29 12 18 18 30 31 32 31 32 32 19 33 33 21 34 34 21 35 35 20 36 36 119.8186 120.3018 119.8795 106.8878 125.0166 128.0778 126.3886 118.2655 115.3458 104.8617 118.6307 105.8385 130.0747 124.0864 128.8789 120.6062 110.5149 111.8965 124.7003 123.3902 113.3991 109.3239 108.4036 110.7589 109.541 105.0537 112.8632 110.3634 109.136 109.3333 110.1154 104.7152 120.0155 128.2647 111.7198 120.5001 122.1196 117.3803 110.1966 110.1156 110.181 108.9823 108.3287 108.996 117.0714 121.7898 121.1344 109.8764 110.387 110.3809 108.9329 108.9416 108.2795 118.902 120.6243 120.4738 119.5947 120.1481 120.2572 122.5996 115.9213 121.4789 118.4825 120.9753 120.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 14 14 15 15 9 9 15 15 9 9 9 14 14 14 10 10 24 24 8 8 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 14 10 10 9 9 20 20 16 16 4 4 13 13 4 4 9 9 4 4 4 6 6 6 10 10 10 22 22 22 23 23 23 11 11 25 25 26 26 7 7 12 12 16 16 33 33 18 18 34 34 7 7 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 14 14 14 14 15 15 15 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 9 9 10 10 16 16 20 20 9 9 9 9 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 6 8 6 8 2 5 2 5 27 28 29 27 28 29 9 13 9 13 6 11 6 11 1 8 1 8 2 3 2 3 30 31 32 30 31 32 3 8 4 11 12 18 21 35 3 6 3 6 1 5 1 5 12 22 23 12 22 23 16 25 26 16 25 26 16 25 26 7 18 7 18 7 18 19 33 19 33 21 34 21 34 20 36 20 36 19 36 19 36 -179.9385 0.0462 0.0094 179.9941 179.9487 -0.0541 0.0006 179.9978 -60.3599 179.3861 59.125 119.588 -0.666 -120.9271 0.2486 -179.9927 178.8172 -1.4241 -0.2219 -178.9455 -178.7326 2.5438 -179.8678 0.088 0.0595 -179.9848 179.9794 -0.0177 0.0504 -179.9468 0.3889 -119.7719 120.5565 -179.6759 60.1633 -59.5083 -179.9459 0.0681 0.0957 178.8388 -179.0167 0.2287 -0.0105 179.8647 179.8123 -0.2004 0.0353 -179.9774 0.1357 -179.8155 179.8554 -0.0958 -51.6367 72.4878 -173.5121 129.7819 -106.0937 7.9064 97.1702 -25.4964 -140.0525 -26.1703 -148.8368 96.607 -141.5911 95.7424 -18.8138 -65.2415 115.5078 57.9986 -121.2521 172.5294 -6.7213 -0.2548 179.7354 178.9602 -1.0495 0.0606 -179.9303 -179.9296 0.0795 0.1442 -179.8474 -179.8649 0.1435 -0.1754 179.8162 179.9562 -0.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10365 LenP2D= 33139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.10D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00510 0.00575 0.00707 0.00982 0.00991 0.01163 0.01246 0.01320 0.01416 0.01466 0.01522 0.01549 0.01672 0.01732 0.01805 0.02024 0.02059 0.02078 0.02096 0.02120 0.02121 0.02178 0.03625 0.04428 0.04744 0.05373 0.05896 0.06698 0.07313 0.07387 0.07577 0.07588 0.09571 0.10019 0.13272 0.15050 0.15912 0.15989 0.15999 0.16000 0.16000 0.16001 0.16008 0.16018 0.16053 0.16343 0.16899 0.21973 0.22141 0.22528 0.23309 0.23954 0.24470 0.24604 0.24954 0.25000 0.25001 0.25042 0.25089 0.25877 0.27199 0.28278 0.29258 0.31907 0.32060 0.32206 0.32527 0.32891 0.32939 0.33023 0.33182 0.33187 0.33287 0.33291 0.33846 0.33949 0.34216 0.34712 0.35085 0.35115 0.35235 0.36151 0.37866 0.39104 0.39175 0.40953 0.41312 0.41718 0.42917 0.43762 0.44613 0.45730 0.45878 0.46520 0.48067 0.48981 0.52071 0.53010 0.83804 0.97130 1.08363 RFO step: Lambda=-1.13977748D-06. 1 2 3 0.00148855 0.00000226 0.00000000 0.00000159 0.00000122 0.00000122 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 D88 D89 2.40121 2.39278 2.62427 2.67307 2.78606 2.63306 2.60416 2.01800 2.73012 2.69254 2.79704 2.62389 2.59225 2.59553 2.57430 2.66015 2.71614 2.84337 2.95107 2.09484 2.08595 2.88228 2.09418 2.08757 2.08459 2.07816 2.08457 2.67970 2.07871 2.08332 2.08322 2.66966 2.06837 2.67015 2.06931 2.66685 2.06940 2.06669 2.08989 2.10328 2.09002 1.87237 2.30724 2.10357 2.21905 2.05312 2.01101 1.80948 2.09305 1.83472 2.28871 2.15972 2.21196 2.12290 1.94831 1.95990 2.14515 2.17793 2.01248 1.92084 1.85889 1.90863 1.89856 1.85756 2.04220 1.89160 1.88491 1.89787 1.87937 1.85988 2.12972 2.21515 1.93830 2.13215 2.11456 2.03648 1.92092 1.87827 1.92125 1.92467 1.89384 1.92510 2.06691 2.10048 2.11522 1.87030 1.92293 1.92242 1.93017 1.93063 1.88775 2.08999 2.08809 2.10510 2.08118 2.09914 2.10287 2.13880 2.02390 2.12049 2.06284 2.12170 2.09864 -3.14010 -0.00484 0.00127 3.13653 -3.14130 -0.00109 0.00051 3.14072 -1.03993 -3.13783 1.04676 2.10143 0.00354 -2.09506 0.00217 3.13452 3.14048 -0.01036 0.00048 -3.12005 -3.13828 0.02437 -3.13442 0.00114 0.00598 3.14155 -3.14004 0.00292 0.00272 -3.13751 0.00593 -2.09495 2.10707 -3.13672 1.04559 -1.03558 3.14015 0.00436 -0.00293 3.11714 -3.09991 0.00539 0.00118 3.14026 -3.14029 -0.00416 0.00968 -3.13738 -0.00301 -3.13821 3.12785 -0.00735 -0.72683 1.44188 -2.83459 2.43848 -1.67599 0.33073 1.39098 -0.76142 -2.76986 -0.78411 -2.93652 1.33823 -2.80617 1.32461 -0.68383 -0.98588 2.19232 1.16331 -1.94167 -3.11112 0.06708 -0.00634 3.13814 3.09794 -0.04076 0.00076 -3.14076 3.13943 -0.00208 0.00547 -3.13830 -3.13619 0.00322 -0.00666 3.13709 3.13759 -0.00186 0.00007 0.00010 -0.00001 -0.00001 -0.00001 0.00005 0.00019 -0.00017 0.00006 -0.00004 -0.00003 0.00001 -0.00011 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00008 0.00007 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00009 0.00016 -0.00002 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00004 -0.00004 -0.00007 0.00004 0.00004 0.00003 -0.00007 0.00004 -0.00017 0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00033 0.00010 0.00008 0.00006 0.00013 -0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00022 0.00008 0.00013 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00011 -0.00007 -0.00002 0.00003 0.00012 0.00008 0.00004 0.00000 -0.00009 0.00005 -0.00008 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00008 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00007 0.00002 0.00003 0.00005 -0.00010 0.00010 -0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 0.00002 -0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00005 -0.00008 0.00025 -0.00011 -0.00011 -0.00004 0.00004 0.00002 -0.00009 0.00003 -0.00011 0.00000 0.00011 0.00008 0.00043 -0.00007 -0.00006 -0.00013 -0.00014 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00004 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00008 -0.00031 0.00038 -0.00002 -0.00005 0.00007 0.00008 -0.00003 0.00011 0.00004 -0.00015 0.00002 0.00006 -0.00008 -0.00004 0.00024 -0.00018 -0.00049 0.00058 -0.00028 0.00000 -0.00009 0.00033 -0.00072 -0.00012 0.00007 0.00033 0.00015 0.00038 -0.00001 -0.00009 0.00011 -0.00006 0.00006 0.00000 0.00005 0.00002 -0.00008 -0.00005 -0.00002 0.00008 -0.00032 0.00007 0.00027 0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00005 -0.00005 0.00007 -0.00002 -0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00001 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0.00033 -0.00016 0.00013 0.00005 -0.00006 -0.00001 0.00008 -0.00008 -0.00011 0.00008 0.00017 -0.00002 -0.00005 -0.00053 0.00021 0.00035 -0.00010 -0.00009 -0.00001 0.00008 0.00012 0.00001 -0.00004 -0.00008 0.00011 -0.00007 0.00006 0.00001 0.00006 0.00001 -0.00006 0.00008 -0.00003 -0.00005 0.00038 0.00058 0.00005 0.00024 -0.00081 -0.00028 -0.00048 0.00005 0.00130 0.00121 0.00128 0.00097 0.00087 0.00095 -0.00213 -0.00076 -0.00061 0.00077 0.00205 0.00116 0.00074 -0.00015 -0.00241 0.00146 -0.00235 0.00153 -0.00031 -0.00083 -0.00037 -0.00090 -0.00005 -0.00003 0.00003 0.00001 0.00003 0.00008 -0.00022 -0.00040 -0.00102 -0.00011 -0.00078 0.00033 0.00000 -0.00040 0.00144 0.00161 0.00019 0.00036 0.00140 -0.00271 0.00300 -0.00111 -0.00147 -0.00187 -0.00164 -0.00247 -0.00287 -0.00264 0.00220 0.00265 0.00196 0.00255 0.00300 0.00232 0.00226 0.00271 0.00202 -0.00103 -0.00214 -0.00137 -0.00248 -0.00075 -0.00187 -0.00039 -0.00020 0.00073 0.00092 0.00013 0.00016 -0.00006 -0.00003 0.00019 0.00002 0.00015 -0.00002 -0.00026 -0.00009 0.00016 0.00033 2.40128 2.39287 2.62422 2.67304 2.78603 2.63321 2.60445 2.01744 2.73029 2.69245 2.79699 2.62391 2.59204 2.59564 2.57435 2.66012 2.71601 2.84353 2.95117 2.09499 2.08580 2.88233 2.09416 2.08748 2.08457 2.07816 2.08459 2.67958 2.07870 2.08332 2.08322 2.66964 2.06836 2.67016 2.06930 2.66683 2.06940 2.06668 2.08977 2.10343 2.08998 1.87222 2.30665 2.10432 2.21898 2.05312 2.01109 1.80949 2.09281 1.83473 2.28882 2.15961 2.21173 2.12307 1.94837 1.95997 2.14491 2.17812 2.01210 1.92084 1.85898 1.90855 1.89883 1.85771 2.04098 1.89194 1.88515 1.89799 1.87968 1.86021 2.12956 2.21527 1.93834 2.13209 2.11454 2.03656 1.92083 1.87816 1.92134 1.92484 1.89382 1.92505 2.06638 2.10069 2.11557 1.87021 1.92284 1.92241 1.93025 1.93074 1.88776 2.08995 2.08801 2.10522 2.08111 2.09919 2.10288 2.13885 2.02390 2.12042 2.06292 2.12167 2.09859 -3.13971 -0.00426 0.00132 3.13678 3.14107 -0.00138 0.00004 3.14078 -1.03863 -3.13662 1.04804 2.10240 0.00441 -2.09411 0.00004 3.13376 3.13987 -0.00959 0.00253 -3.11890 -3.13755 0.02421 -3.13683 0.00261 0.00364 -3.14011 -3.14035 0.00209 0.00235 -3.13840 0.00588 -2.09498 2.10709 -3.13670 1.04562 -1.03549 3.13993 0.00395 -0.00395 3.11702 -3.10069 0.00572 0.00118 3.13986 -3.13886 -0.00255 0.00986 -3.13702 -0.00161 -3.14091 3.13085 -0.00846 -0.72830 1.44002 -2.83623 2.43601 -1.67885 0.32808 1.39318 -0.75877 -2.76789 -0.78156 -2.93352 1.34055 -2.80391 1.32732 -0.68180 -0.98691 2.19018 1.16194 -1.94415 -3.11187 0.06522 -0.00673 3.13794 3.09867 -0.03984 0.00089 -3.14060 3.13937 -0.00211 0.00566 -3.13828 -3.13604 0.00321 -0.00691 3.13699 3.13775 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000055 0.007518 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880695e-06 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 15 15 15 16 17 17 17 18 18 19 19 20 20 21 13 14 9 14 15 8 10 24 13 14 17 9 10 16 20 9 13 11 12 22 23 16 25 26 27 28 29 18 30 31 32 19 33 21 34 21 35 36 1.2707 1.2662 1.3887 1.4145 1.4743 1.3934 1.3781 1.0679 1.4447 1.4248 1.4801 1.3885 1.3718 1.3735 1.3623 1.4077 1.4373 1.5046 1.5616 1.1085 1.1038 1.5252 1.1082 1.1047 1.1031 1.0997 1.1031 1.418 1.1 1.1024 1.1024 1.4127 1.0945 1.413 1.095 1.4112 1.0951 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 14 8 8 10 13 13 14 9 16 4 4 9 3 3 6 4 4 6 10 10 10 12 12 22 11 11 11 16 16 25 1 1 5 2 2 3 3 3 3 27 27 28 7 7 12 5 5 5 30 30 31 16 16 19 18 18 21 7 7 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 10 24 24 14 17 17 10 20 9 13 13 6 8 8 6 11 11 12 22 23 22 23 23 16 25 26 25 26 26 5 8 8 3 5 5 27 28 29 28 29 29 12 18 18 30 31 32 31 32 32 19 33 33 21 34 34 21 35 35 20 36 36 119.7418 120.509 119.7492 107.2788 132.195 120.5259 127.1421 117.6353 115.2226 103.6753 119.9229 105.1215 131.1336 123.7427 126.7359 121.6333 111.63 112.2938 122.9082 124.786 115.3068 110.0563 106.5068 109.3564 108.7792 106.4303 117.0092 108.381 107.9975 108.7401 107.6798 106.563 122.0241 126.9186 111.0563 122.163 121.1551 116.6819 110.0604 107.6168 110.0797 110.2755 108.5091 110.2999 118.425 120.3486 121.1929 107.1606 110.1759 110.1467 110.5906 110.6168 108.1603 119.7475 119.6388 120.6135 119.2428 120.2716 120.4856 122.5442 115.9608 121.4949 118.1922 121.5645 120.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D88 14 14 15 15 9 9 15 15 9 9 9 14 14 14 10 10 24 24 8 8 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 14 10 10 9 9 20 20 16 16 4 4 13 13 4 4 9 9 4 4 4 6 6 6 10 10 10 22 22 22 23 23 23 11 11 25 25 26 26 7 7 12 12 16 16 33 33 18 18 34 34 7 7 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 14 14 14 14 15 15 15 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 9 9 10 10 16 16 20 20 9 9 9 9 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 6 8 6 8 2 5 2 5 27 28 29 27 28 29 9 13 9 13 6 11 6 11 1 8 1 8 2 3 2 3 30 31 32 30 31 32 3 8 4 11 12 18 21 35 3 6 3 6 1 5 1 5 12 22 23 12 22 23 16 25 26 16 25 26 16 25 26 7 18 7 18 7 18 19 33 19 33 21 34 21 34 20 36 20 36 19 36 19 -179.9143 -0.2772 0.0728 179.71 180.0165 -0.0626 0.0293 179.9502 -59.5839 -179.7842 59.9748 120.4032 0.203 -120.0381 0.1245 179.5947 179.9361 -0.5937 0.0275 -178.766 -179.8104 1.3961 -179.5889 0.0656 0.3428 -180.0027 -179.9109 0.1673 0.1559 -179.7658 0.3396 -120.0318 120.726 -179.7205 59.908 -59.3341 179.9173 0.2496 -0.168 178.5987 -177.6116 0.309 0.0678 179.9238 -179.9255 -0.2383 0.5544 -179.7585 -0.1725 -179.8061 179.2124 -0.4212 -41.6444 82.6139 -162.4099 139.7149 -96.0269 18.9493 79.6974 -43.6264 -158.7011 -44.9264 -168.2502 76.675 -160.7818 75.8945 -39.1803 -56.487 125.6107 66.6526 -111.2497 -178.2542 3.8435 -0.3635 179.8023 177.4988 -2.3355 0.0437 -179.952 179.8763 -0.1194 0.3137 -179.8112 -179.6906 0.1846 -0.3813 179.7418 179.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 270.1820999999998 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6.723019 3.797343 2.491430 4.379264 4.675239 2.590664 1.561641 0.000000 1.270665 3.702951 2.934468 2.577232 1.444717 3.683295 4.640677 1.437317 2.509027 3.647568 5.047367 5.576608 0.000000 3.710946 1.266206 1.414528 4.186340 1.424832 3.743246 6.762150 2.828907 2.424539 4.555349 6.046394 6.975941 2.569659 0.000000 5.678270 2.827799 1.474319 4.693809 3.778838 2.971852 7.340937 3.789858 2.486147 4.286502 5.504658 6.722625 4.408672 2.498828 0.000000 5.652760 8.743363 6.735695 3.307252 6.959410 4.739374 1.373498 4.684592 5.351669 3.380992 2.632193 1.525235 5.636406 7.481653 7.645298 0.000000 2.814816 2.722659 3.743690 5.045340 1.480129 5.602803 7.084811 3.747870 4.223002 5.953225 7.424366 8.034770 2.502342 2.453225 4.951986 8.128003 0.000000 6.878271 10.152745 8.140342 4.706729 8.331585 6.077064 2.421875 6.082113 6.753482 4.733423 3.766530 2.564669 6.977590 8.889479 9.016020 1.418035 9.454449 0.000000 7.089842 10.830198 8.971699 5.433494 8.836375 7.100765 2.813287 6.739564 7.603154 5.731041 4.953954 3.855692 7.419373 9.566144 9.973221 2.448388 9.814270 1.412725 0.000000 4.761482 8.830541 7.243497 3.764553 6.687819 5.861150 1.362262 4.849747 5.968596 4.562690 4.443384 3.752473 5.248308 7.592239 8.443288 2.368323 7.533529 2.769858 2.423266 0.000000 6.145601 10.228399 8.577490 5.052697 8.098692 7.015077 2.432230 6.215995 7.267732 5.667765 5.240000 4.330802 6.659423 8.984575 9.721178 2.806584 8.931590 2.437746 1.412983 1.411238 0.000000 5.994452 7.680034 5.436655 3.008066 6.448064 3.116900 3.272890 4.150789 4.153022 2.153337 1.108540 2.194342 5.461765 6.507405 5.974032 2.793088 7.829798 3.717036 4.785279 4.398372 5.079543 0.000000 6.472040 7.438129 5.099399 3.373771 6.530884 2.626499 4.196721 4.313276 3.931888 2.103861 1.103836 2.183354 5.735992 6.340083 5.367406 3.525764 7.986689 4.511478 5.803481 5.508299 6.234231 1.771872 0.000000 3.186872 6.342695 4.581090 1.067882 4.417765 3.278701 1.684990 2.254011 3.280632 2.129405 2.759505 2.815406 3.069971 5.078810 5.758259 2.579449 5.564559 3.919886 4.489845 2.709126 4.016126 3.110455 3.767528 0.000000 5.663622 7.879409 5.801107 3.052883 6.422343 3.784145 2.825281 4.205183 4.517314 2.722063 2.181342 1.108195 5.324716 6.685053 6.526080 2.154186 7.696096 3.215187 4.415861 4.086594 4.775554 3.089526 2.607531 2.881160 0.000000 7.012504 9.126366 6.894300 4.138952 7.766285 4.547193 3.381003 5.423369 5.579414 3.478512 2.173734 1.104693 6.659513 7.931117 7.438772 2.137779 9.102548 2.601221 4.010393 4.505247 4.800581 2.616455 2.365112 3.909330 1.773814 0.000000 6.145848 3.587428 2.122780 4.848183 4.407961 2.947935 7.404040 4.122993 2.791366 4.267415 5.345889 6.471082 4.892892 3.224270 1.103117 7.552759 5.619625 8.900692 9.957224 8.596903 9.827001 5.960768 5.043344 5.899631 6.171227 7.093418 0.000000 6.101691 2.311163 2.089108 5.590447 3.933203 4.040619 8.266424 4.530544 3.368830 5.320818 6.584997 7.774392 4.865612 2.515491 1.099713 8.653122 4.842261 10.038911 10.953224 9.311988 10.627502 7.042504 6.465449 6.637997 7.533488 8.513977 1.807486 0.000000 6.143871 3.583528 2.123016 4.853886 4.406282 2.954167 7.410040 4.127757 2.794279 4.273510 5.342972 6.717971 4.893667 3.222300 1.103109 7.642551 5.615277 8.960484 9.930953 8.512225 9.735033 5.637064 5.154151 5.906212 6.696091 7.367943 1.790618 1.807748 0.000000 2.262050 3.801119 4.503700 5.034111 2.088437 6.020403 6.720742 3.903191 4.698082 6.129142 7.530019 7.973191 2.485375 3.360467 5.828616 7.871392 1.100007 9.128410 9.346063 6.994324 8.359626 7.905423 8.211604 5.348391 7.642638 9.067378 6.451065 5.836227 6.448872 0.000000 3.568713 2.693706 4.063140 5.682910 2.128795 6.069808 7.763771 4.374700 4.701192 6.515214 7.986914 8.733542 3.230793 2.735597 5.118370 8.817507 1.102446 10.135431 10.472503 8.175917 9.564478 8.281997 8.532881 6.238384 8.491958 9.793230 5.937587 4.871805 5.655639 1.810631 0.000000 3.578927 2.683587 4.061986 5.687530 2.128387 6.072839 7.770570 4.377040 4.703682 6.520029 7.999018 8.557298 3.234722 2.730907 5.115593 8.752731 1.102391 10.096222 10.511234 8.276706 9.671374 8.515324 8.475923 6.243131 8.097042 9.600843 5.660477 4.864863 5.930138 1.810872 1.785562 0.000000 7.813485 10.803586 8.689550 5.413428 9.112217 6.467519 3.406615 6.800957 7.308947 5.195579 3.999893 2.772260 7.809102 9.552938 9.431684 2.178058 10.302255 1.094533 2.183726 3.864085 3.436232 3.958506 4.513212 4.753826 3.445070 2.346236 9.220978 10.488291 9.333294 10.041931 10.988122 10.906628 0.000000 8.146956 11.922863 10.047241 6.518120 9.927582 8.119994 3.908307 7.831754 8.673572 6.756357 5.872857 4.742002 8.507730 10.658575 11.020250 3.443665 10.889362 2.180495 1.095034 3.424826 2.183012 5.646575 6.645575 5.583662 5.313771 4.704618 10.983324 12.013189 10.948647 10.396279 11.541467 11.588508 2.522119 0.000000 4.092491 8.445724 7.100270 3.848205 6.205715 6.074054 2.088308 4.677015 5.934292 4.889525 5.073540 4.579373 4.783338 7.251761 8.401762 3.333948 6.884162 3.863808 3.431563 1.095078 2.192146 5.038795 6.164298 2.842718 4.804916 5.439510 8.661996 9.182151 8.522287 6.243068 7.493969 7.664372 4.957548 4.355060 0.000000 6.618289 10.916287 9.398697 5.933853 8.714514 7.976429 3.412296 7.001452 8.131294 6.651728 6.296622 5.423280 7.281645 9.696893 10.598243 3.899600 9.416444 3.441506 2.193259 2.177700 1.093646 6.085666 7.306436 4.884639 5.839127 5.881283 10.760766 11.465588 10.618721 8.748882 10.016556 10.180178 4.360122 2.541025 2.534192 0.000000 0.6874865 0.1604844 0.1317655 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10469 LenP2D= 33526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -965.123091830899 -964.822695555745 0.300396275154 -965.403134839064 -0.580439283318 -965.479101008383 -0.075966169319 -965.501315428331 -0.022214419948 -965.508781000518 -0.007465572187 -965.509538273674 -0.000757273156 -965.509586328409 -0.000048054735 -965.509596888583 -0.000010560174 -965.509518303981 0.000078584601 -965.509517496049 0.000000807932 -965.509518835981 -0.000001339932 -965.509518896527 -0.000000060546 -965.509518944885 -0.000000048358 -965.509518947862 -0.000000002976 -965.509518948030 -0.000000000168 -965.509518948069 -0.000000000039 -965.509518948057 0.000000000012 -965.509518948 18 9.614271227337e+02 -5.439166103935e+03 1.918339965205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00986352e+00 -3.97536916e-01 -9.02973361e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017470875 -0.000827771 -0.078753140 -0.064357484 0.007424406 0.018137135 0.005558313 -0.000753291 0.001518784 -0.018796202 0.001494949 0.014251041 -0.003482401 0.000312552 0.006509109 0.004521773 -0.000615134 -0.004534012 -0.009140516 0.002502309 -0.001118788 -0.002923736 0.000265563 0.012058193 0.003652852 0.000243553 -0.021461706 -0.013584850 0.004285617 0.005966465 0.000830217 0.008764439 0.014955811 0.005129052 -0.015919693 0.001541304 -0.011402159 0.000229360 0.065181475 0.055418337 -0.006453802 -0.012839738 -0.001732248 0.000299992 0.000898492 -0.000180145 -0.006763020 0.003257676 0.000195986 -0.000056320 -0.001528870 -0.000498802 -0.001321651 0.003673818 0.012800076 -0.000578535 -0.001318591 -0.006033830 0.002823093 -0.003795153 -0.000608955 0.003406576 -0.008713900 0.000024784 -0.003858519 -0.000725642 -0.005648873 0.001289854 -0.008335012 0.013884884 -0.002101817 -0.003536657 0.001576010 0.005004833 0.000650731 0.000527339 0.003381535 -0.003840877 0.000705594 0.000270586 -0.001038071 0.004110401 -0.000494775 -0.005664151 0.000604649 -0.000499215 -0.001177587 0.003863220 -0.000511246 0.006272300 0.000315587 -0.000560492 0.001677517 0.000498608 0.000472970 0.001722910 0.001150890 -0.002124613 0.004159971 0.003078742 -0.000166934 -0.000485354 0.001305807 -0.000362914 0.000608892 0.001166207 0.001497557 -0.004174373 0.078753140 0.014228018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.525986291628 -965.526031318105 -0.000045026477 -965.526031208774 0.000000109330 -965.526031528666 -0.000000319892 -965.526031602226 -0.000000073560 -965.526031612104 -0.000000009878 -965.526031612551 -0.000000000447 -965.526031612595 -0.000000000044 -965.526031612640 -0.000000000045 -965.526031613 9 9.610764911104e+02 -5.461965755046e+03 1.929993318375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 N 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|36 H 1S|2S 1.13252 0.85919 0.97158 0.86537 1.28068 1.05685 1.03789 0.44505 0.39759 0.23044 1.13251 0.85920 0.97092 0.85967 1.03163 1.07044 1.28178 0.23713 0.40430 0.43004 1.15913 0.83109 0.82127 0.70497 0.96839 1.16482 0.97084 0.04092 0.40907 0.08967 1.15923 0.83090 0.83763 0.76617 0.99744 1.07796 1.02734 0.16572 0.41768 0.15194 1.15926 0.83099 0.82709 0.71831 0.97193 1.14098 0.95151 0.10028 0.43532 0.08505 1.15979 0.83028 0.88447 0.76142 0.88354 0.90923 1.12336 -0.08486 0.30419 0.30448 1.15963 0.83047 0.86901 0.77464 1.13823 0.87860 0.94487 0.34480 0.26517 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0602 -1.3080 -0.4961 9.1675 -107.5022 -122.0330 -118.7001 -1.1723 -5.3781 -3.1732 8.5762 -5.9545 -2.6217 -1.1723 -5.3781 -3.1732 264.0812 -34.3410 -12.3069 -5.6250 -51.7579 -76.8616 33.5781 -4.9331 4.8918 -4.1256 -7412.7309 -382.5027 -2248.4313 532.2361 752.1096 550.1704 -30.2925 512.1279 -45.1923 -1364.6202 -1404.8786 -463.5470 -78.9577 283.3941 196.5460 0 -965.5260316 8.029E-9 9.175E-5 6.3761903,-4.4270552,-1.9491351,-0.8715407,-3.9984683,-2.3592136 C01 [X(C14H15N5O2)] 3.5645524 -0.5146029 -0.1951805 @ -0.000037897 -0.000155388 -0.000073966 -0.000091650 0.000006935 0.000035347 0.000005423 -0.000022914 0.000069587 0.000282766 -0.000361207 -0.000247161 -0.000142579 -0.000071720 0.000004614 0.000040420 -0.000145309 -0.000036270 -0.000140075 0.000024384 0.000096508 -0.000020773 0.000152367 -0.000070229 -0.000037508 -0.000080009 -0.000083922 -0.000129633 0.000249436 0.000231659 0.000098243 0.000023019 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AuxInfo=1/0/N:15,17,19,21,18,12,11,20,16,10,8,9,13,14,7,4,6,3,5,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.1,21.1/rA:36O1O1NNNN2N2C3C3C3CCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s6s8;s4s6;s10;s11;s1s5s8;s2s3s5;s3;s7s12;s5;s16;s18;s7;s19s20;s11;s11;s4;s12;s12;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000252420 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:15,17,19,21,18,12,11,20,16,10,8,9,13,14,7,4,6,3,5,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.1,21.1/rA:36O1O1NNNN2N2C3C3C3CCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s6s8;s4s6;s10;s11;s1s5s8;s2s3s5;s3;s7s12;s5;s16;s18;s7;s19s20;s11;s11;s4;s12;s12;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9687.inp" -scrdir="/scratch/" chk=000252420-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 000252420 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000369 0.000095 0.093804 0.025000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.731990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.3699233980 240 564 240 75 75 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 36 36 36 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 0 270.1820999999998 AuxInfo=1/0/N:15,17,19,21,18,12,11,20,16,10,8,9,13,14,7,4,6,3,5,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.1,21.1/rA:36O1O1NNNN2N2C3C3C3CCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s6s8;s4s6;s10;s11;s1s5s8;s2s3s5;s3;s7s12;s5;s16;s18;s7;s19s20;s11;s11;s4;s12;s12;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721476 0.000000 4.203953 2.347564 0.000000 3.117333 5.450819 3.554680 0.000000 2.376701 2.345246 2.416830 3.742029 0.000000 4.735754 4.822451 2.482556 2.283642 4.122680 0.000000 4.466032 8.024914 6.235111 2.681117 6.041191 4.633503 0.000000 2.423751 4.094670 2.441447 1.393354 2.375965 2.313114 3.938980 0.000000 3.698052 3.591962 1.388703 2.224041 2.744080 1.388504 4.897603 1.407690 0.000000 4.408687 5.755977 3.528583 1.378061 4.524485 1.371758 3.297680 2.231843 2.170317 0.000000 5.643837 7.228235 4.950222 2.532994 6.014274 2.549662 3.143384 3.679039 3.636801 1.504648 0.000000 5.908124 8.197254 6.026537 3.069541 6.723020 3.797343 2.491430 4.379265 4.675239 2.590664 1.561642 0.000000 1.270665 3.702951 2.934467 2.577232 1.444717 3.683295 4.640677 1.437317 2.509026 3.647568 5.047367 5.576608 0.000000 3.710946 1.266206 1.414527 4.186340 1.424832 3.743246 6.762151 2.828907 2.424539 4.555350 6.046394 6.975942 2.569659 0.000000 5.678270 2.827799 1.474319 4.693809 3.778837 2.971853 7.340937 3.789858 2.486147 4.286502 5.504658 6.722625 4.408672 2.498828 0.000000 5.652760 8.743363 6.735695 3.307251 6.959410 4.739374 1.373497 4.684592 5.351668 3.380991 2.632193 1.525235 5.636406 7.481653 7.645298 0.000000 2.814816 2.722659 3.743689 5.045339 1.480128 5.602803 7.084811 3.747869 4.223001 5.953225 7.424365 8.034770 2.502342 2.453225 4.951986 8.128003 0.000000 6.878271 10.152746 8.140342 4.706730 8.331586 6.077064 2.421875 6.082114 6.753482 4.733423 3.766530 2.564669 6.977591 8.889480 9.016021 1.418036 9.454449 0.000000 7.089842 10.830198 8.971699 5.433494 8.836375 7.100764 2.813286 6.739564 7.603154 5.731041 4.953953 3.855691 7.419373 9.566144 9.973220 2.448387 9.814270 1.412724 0.000000 4.761482 8.830541 7.243497 3.764553 6.687819 5.861150 1.362262 4.849747 5.968596 4.562690 4.443384 3.752472 5.248308 7.592239 8.443288 2.368322 7.533528 2.769858 2.423266 0.000000 6.145602 10.228400 8.577490 5.052697 8.098693 7.015077 2.432230 6.215995 7.267732 5.667765 5.239999 4.330802 6.659424 8.984575 9.721178 2.806584 8.931590 2.437745 1.412982 1.411238 0.000000 5.994452 7.680035 5.436656 3.008066 6.448064 3.116899 3.272890 4.150789 4.153022 2.153338 1.108540 2.194342 5.461765 6.507406 5.974032 2.793088 7.829798 3.717036 4.785279 4.398372 5.079543 0.000000 6.472039 7.438129 5.099399 3.373771 6.530884 2.626499 4.196721 4.313277 3.931887 2.103861 1.103836 2.183354 5.735991 6.340082 5.367406 3.525764 7.986688 4.511478 5.803480 5.508298 6.234230 1.771872 0.000000 3.186871 6.342695 4.581090 1.067881 4.417765 3.278701 1.684990 2.254011 3.280631 2.129404 2.759505 2.815406 3.069970 5.078810 5.758258 2.579449 5.564558 3.919887 4.489845 2.709127 4.016127 3.110455 3.767528 0.000000 5.663622 7.879409 5.801107 3.052883 6.422344 3.784144 2.825280 4.205183 4.517313 2.722063 2.181343 1.108195 5.324716 6.685053 6.526080 2.154186 7.696096 3.215187 4.415861 4.086594 4.775554 3.089527 2.607531 2.881160 0.000000 7.012504 9.126366 6.894300 4.138952 7.766285 4.547192 3.381002 5.423370 5.579414 3.478512 2.173734 1.104693 6.659513 7.931117 7.438772 2.137779 9.102548 2.601221 4.010392 4.505247 4.800580 2.616455 2.365112 3.909330 1.773814 0.000000 6.145848 3.587429 2.122780 4.848183 4.407961 2.947935 7.404040 4.122992 2.791366 4.267415 5.345889 6.471082 4.892892 3.224269 1.103117 7.552759 5.619624 8.900692 9.957223 8.596903 9.827000 5.960768 5.043343 5.899630 6.171227 7.093418 0.000000 6.101691 2.311162 2.089108 5.590447 3.933202 4.040620 8.266424 4.530545 3.368831 5.320818 6.584997 7.774393 4.865612 2.515490 1.099713 8.653122 4.842260 10.038912 10.953224 9.311988 10.627503 7.042504 6.465449 6.637996 7.533488 8.513977 1.807486 0.000000 6.143871 3.583528 2.123016 4.853886 4.406282 2.954167 7.410039 4.127757 2.794279 4.273510 5.342971 6.717971 4.893667 3.222300 1.103109 7.642551 5.615277 8.960484 9.930952 8.512225 9.735033 5.637063 5.154150 5.906211 6.696091 7.367943 1.790618 1.807749 0.000000 2.262050 3.801120 4.503700 5.034111 2.088438 6.020404 6.720743 3.903191 4.698082 6.129142 7.530019 7.973192 2.485376 3.360468 5.828617 7.871392 1.100007 9.128411 9.346063 6.994325 8.359627 7.905424 8.211604 5.348391 7.642638 9.067379 6.451065 5.836227 6.448873 0.000000 3.568714 2.693705 4.063140 5.682910 2.128795 6.069808 7.763772 4.374700 4.701192 6.515214 7.986914 8.733542 3.230793 2.735597 5.118370 8.817507 1.102447 10.135432 10.472503 8.175917 9.564479 8.281998 8.532881 6.238384 8.491958 9.793230 5.937586 4.871804 5.655639 1.810631 0.000000 3.578927 2.683587 4.061985 5.687530 2.128387 6.072840 7.770570 4.377040 4.703682 6.520029 7.999018 8.557298 3.234722 2.730907 5.115593 8.752731 1.102391 10.096222 10.511234 8.276706 9.671375 8.515324 8.475922 6.243130 8.097042 9.600843 5.660476 4.864863 5.930137 1.810873 1.785562 0.000000 7.813486 10.803587 8.689550 5.413428 9.112218 6.467519 3.406614 6.800957 7.308947 5.195579 3.999894 2.772260 7.809103 9.552938 9.431684 2.178058 10.302255 1.094533 2.183725 3.864085 3.436232 3.958506 4.513212 4.753827 3.445070 2.346235 9.220978 10.488292 9.333294 10.041931 10.988123 10.906628 0.000000 8.146956 11.922863 10.047241 6.518120 9.927582 8.119993 3.908307 7.831754 8.673571 6.756357 5.872857 4.742002 8.507730 10.658575 11.020250 3.443665 10.889361 2.180494 1.095034 3.424826 2.183011 5.646576 6.645575 5.583662 5.313771 4.704618 10.983324 12.013189 10.948647 10.396279 11.541467 11.588508 2.522119 0.000000 4.092491 8.445724 7.100269 3.848205 6.205716 6.074054 2.088308 4.677014 5.934292 4.889525 5.073539 4.579372 4.783338 7.251761 8.401762 3.333947 6.884162 3.863808 3.431563 1.095078 2.192147 5.038795 6.164297 2.842719 4.804916 5.439510 8.661996 9.182151 8.522286 6.243068 7.493969 7.664372 4.957548 4.355060 0.000000 6.618289 10.916287 9.398697 5.933852 8.714514 7.976429 3.412296 7.001452 8.131293 6.651727 6.296621 5.423279 7.281645 9.696893 10.598243 3.899599 9.416444 3.441505 2.193259 2.177700 1.093646 6.085665 7.306436 4.884639 5.839127 5.881283 10.760765 11.465588 10.618720 8.748882 10.016556 10.180178 4.360122 2.541024 2.534192 0.000000 C14H15N5O2 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 0 270.1820999999998 AuxInfo=1/0/N:15,17,19,21,18,12,11,20,16,10,8,9,13,14,7,4,6,3,5,1,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,20.1,21.1/rA:36O1O1NNNN2N2C3C3C3CCC3C3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s6s8;s4s6;s10;s11;s1s5s8;s2s3s5;s3;s7s12;s5;s16;s18;s7;s19s20;s11;s11;s4;s12;s12;s15;s15;s15;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6874866 0.1604844 0.1317655 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= 12246 NPrTT= 63321 LenC2= 10469 LenP2D= 33526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -965.138825151005 -964.275039192897 0.863785958109 -964.957952749344 -0.682913556447 -965.487271611670 -0.529318862326 -965.494884244881 -0.007612633211 -965.523239171043 -0.028354926163 -965.525383856910 -0.002144685867 -965.525773089524 -0.000389232614 -965.525917898116 -0.000144808592 -965.526002056292 -0.000084158175 -965.526017745554 -0.000015689262 -965.525978293780 0.000039451773 -965.525977607213 0.000000686568 -965.525978809885 -0.000001202672 -965.525978846850 -0.000000036966 -965.525978898360 -0.000000051509 -965.525978901794 -0.000000003434 -965.525978902388 -0.000000000594 -965.525978902471 -0.000000000083 -965.525978902457 0.000000000014 -965.525978902 20 9.610767635529e+02 -5.461966341785e+03 1.929993675932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.06D+02 1.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.36D+02 2.94D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.77D-01 9.35D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.10D-04 1.50D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.89D-08 1.90D-05. 18 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.11D-12 3.92D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.80D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.732 2.754 211.119 3.901 -4.901 95.492 460.055 -5.599 456.744 7.984 -10.543 156.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2925.100S Wed Feb 7 18:10:11 2018 -18.73136 -18.73008 -14.05288 -14.04459 -14.03555 -14.03499 -13.99277 -10.02671 -10.00456 -9.98012 -9.96873 -9.96834 -9.96728 -9.95388 -9.94472 -9.94453 -9.93567 -9.93132 -9.92675 -9.92082 -9.91102 -0.97016 -0.94313 -0.93484 -0.89963 -0.87740 -0.84327 -0.79663 -0.76114 -0.75704 -0.72206 -0.69328 -0.65659 -0.63947 -0.62141 -0.60372 -0.58106 -0.57787 -0.56188 -0.53464 -0.51157 -0.49269 -0.47902 -0.46851 -0.45089 -0.44400 -0.43571 -0.42578 -0.41853 -0.40578 -0.39671 -0.39325 -0.39235 -0.39015 -0.38050 -0.36829 -0.36491 -0.35468 -0.35082 -0.34217 -0.33762 -0.33558 -0.33243 -0.33060 -0.32368 -0.29038 -0.27473 -0.26268 -0.25335 -0.23240 -0.23187 -0.22285 -0.21797 -0.19894 -0.18123 -0.09482 -0.07705 -0.05460 -0.01351 0.00482 0.04878 0.06943 0.07811 0.08096 0.09116 0.09299 0.09629 0.10113 0.10351 0.10814 0.11607 0.12066 0.12540 0.13207 0.14491 0.14994 0.15523 0.16302 0.16930 0.17999 0.18179 0.18518 0.18751 0.18846 0.18939 0.19717 0.21154 0.21275 0.21633 0.21835 0.22826 0.24121 0.24586 0.24907 0.24984 0.25960 0.26197 0.27377 0.28220 0.28865 0.29496 0.30303 0.30461 0.31205 0.31692 0.32122 0.32287 0.33028 0.33406 0.33936 0.34350 0.34899 0.35610 0.35844 0.36573 0.36871 0.37512 0.37626 0.37943 0.39237 0.40235 0.40731 0.41360 0.42153 0.43180 0.44429 0.45103 0.45623 0.46031 0.47217 0.49380 0.49813 0.50872 0.52232 0.53531 0.54293 0.54909 0.55502 0.55870 0.57392 0.58118 0.60868 0.61218 0.63078 0.64020 0.65403 0.66084 0.69480 0.70440 0.71346 0.74448 0.78813 0.78940 0.79814 0.80019 0.81465 0.83710 0.84641 0.85416 0.86108 0.86949 0.88904 0.89352 0.90262 0.91750 0.92501 0.93634 0.94638 0.97097 0.97610 0.99940 1.01971 1.02522 1.05808 1.07205 1.07986 1.09484 1.09647 1.10631 1.11502 1.13393 1.16516 1.16921 1.18066 1.20607 1.23373 1.24595 1.27295 1.28919 1.31496 1.34580 1.41075 1.42128 1.45151 1.46056 1.48613 1.54055 1.69070 1.73116 22.30575 22.37420 22.41223 22.45408 22.48151 22.51923 22.56464 22.57226 22.58952 22.60417 22.62638 22.65427 22.70376 22.71413 31.48469 31.50634 31.51407 31.52369 31.58072 41.56537 41.57791 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.277220 -0.277694 -0.160125 -0.432147 -0.220676 -0.075937 -0.211871 0.113405 0.055290 0.160836 -0.482010 -0.506866 0.119524 0.201430 -0.618452 0.301042 -0.602227 -0.354890 -0.166163 -0.309415 -0.170701 0.232960 0.255041 0.439306 0.241763 0.226653 0.243230 0.269465 0.243739 0.265942 0.246737 0.247143 0.244042 0.247845 0.268654 0.242347 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 N C C C C C C C C C C C C C C -0.277220 -0.277694 -0.160125 0.007159 -0.220676 -0.075937 -0.211871 0.113405 0.055290 0.160836 0.005990 -0.038450 0.119524 0.201430 0.137982 0.301042 0.157596 -0.110847 0.081683 -0.040761 0.071646 0.00000 -3.54030896e+00 -6.87451531e-01 -5.69257353e-02 2.70731795e+02 2.75366267e+00 2.11119413e+02 3.90125638e+00 -4.90099626e+00 9.54921512e+01 -8.3514 -4.3010 -0.0005 0.0004 0.0005 3.2946 20.7760 49.8442 62.3094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7289 49.8380 62.3046 69.9288 87.2147 105.6675 115.8326 123.0009 137.4751 153.1694 187.0431 202.6023 244.5709 269.8698 301.6974 312.1562 341.4164 353.4823 371.6124 391.4004 404.8909 413.0156 451.9474 480.7605 511.6367 516.8882 569.8583 628.5283 648.7460 663.9816 684.7525 699.8142 707.3904 745.8490 753.0890 762.8631 768.4988 783.2164 895.8875 902.7575 924.5536 943.3214 964.5758 967.9292 989.2833 1000.6180 1006.9079 1031.1242 1042.9742 1046.0877 1094.9306 1103.0051 1130.0835 1131.7697 1139.3285 1168.1568 1171.0562 1193.6754 1205.6179 1227.2721 1233.4000 1259.9079 1277.9671 1297.6320 1306.0579 1309.6101 1334.7617 1352.0657 1389.7099 1394.5352 1415.4503 1424.6271 1425.8644 1454.9652 1456.3602 1465.4215 1468.6929 1474.2472 1478.2423 1479.1963 1488.9787 1547.6547 1568.4648 1574.5801 1591.3794 1607.4045 1657.7188 2785.0937 2982.8326 2992.7457 3004.3822 3009.4668 3056.7764 3068.7702 3091.9584 3100.3340 3134.6644 3136.4342 3141.4200 3147.9834 3161.3743 3180.1077 5.3782 4.3044 5.1799 4.7719 1.0579 4.5648 2.2346 1.3906 4.5466 4.2740 4.4192 5.9295 4.6985 2.7224 3.1322 4.7754 3.6263 4.6693 6.5600 6.9080 3.8162 3.9170 3.7600 6.9248 4.6592 5.6290 3.0747 6.1049 7.1662 6.6851 7.3696 5.8786 7.3526 11.3586 2.8379 2.1956 4.5647 2.0694 2.1240 1.3633 4.1905 2.6223 3.1772 1.5868 4.1672 4.9875 1.3614 3.1913 3.1055 2.3757 1.6779 3.5014 1.3001 1.3023 1.0744 1.1962 1.0797 2.7960 1.4212 2.7087 2.1617 6.2619 3.2956 1.6635 1.9824 2.6167 2.7759 1.7691 2.7927 2.8947 1.3910 1.4626 1.7035 1.6054 1.1307 2.1598 1.3700 1.0450 1.0438 1.0798 1.5082 3.0395 6.1958 5.1530 5.5598 10.3222 9.7861 1.1080 1.0680 1.0617 1.0336 1.0327 1.0996 1.0931 1.1023 1.1020 1.1023 1.1010 1.0873 1.0912 1.0957 1.1014 0.0014 0.0063 0.0118 0.0137 0.0047 0.0300 0.0177 0.0124 0.0506 0.0591 0.0911 0.1434 0.1656 0.1168 0.1680 0.2742 0.2490 0.3437 0.5337 0.6235 0.3686 0.3937 0.4525 0.9430 0.7186 0.8861 0.5883 1.4210 1.7770 1.7365 2.0359 1.6962 2.1678 3.7229 0.9483 0.7528 1.5884 0.7479 1.0044 0.6546 2.1105 1.3748 1.7417 0.8759 2.4029 2.9422 0.8133 1.9991 1.9904 1.5317 1.1852 2.5098 0.9782 0.9828 0.8217 0.9617 0.8724 2.3473 1.2171 2.4038 1.9376 5.8564 3.1712 1.6504 1.9924 2.6441 2.9138 1.9055 3.1777 3.3168 1.6420 1.7490 2.0406 2.0023 1.4130 2.7327 1.7412 1.3382 1.3439 1.3920 1.9701 4.2894 8.9804 7.5273 8.2958 15.7136 15.8446 5.0639 5.5987 5.6024 5.4967 5.5108 6.0537 6.0652 6.2089 6.2410 6.3816 6.3815 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