Gaussian 09 GINC-KIMIK2024 CBGUSER 000294229 EM64L-G09RevD.01 23-Apr-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 274.16749999999985 0 1 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8581.inp" -scrdir="/scratch/" chk=000294229.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 000294229 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 14 14 16 16 16 17 17 18 19 20 20 21 8 14 9 14 6 15 15 10 15 27 18 19 21 9 11 12 11 13 22 13 23 24 25 26 17 18 19 20 28 29 30 21 31 32 1.3831 1.4695 1.392 1.4638 1.4061 1.4309 1.1972 1.4317 1.4029 1.0244 1.3016 1.3549 1.3587 1.4285 1.3747 1.3758 1.4217 1.4041 1.0943 1.4119 1.0872 1.088 1.0979 1.0978 1.4058 1.4718 1.4154 1.3953 1.0904 1.1038 1.1021 1.4054 1.0878 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 10 10 15 3 19 1 1 9 2 2 8 5 5 11 8 8 10 9 9 13 10 10 12 1 1 1 2 2 25 3 3 4 17 17 18 16 16 20 6 6 16 7 7 16 17 17 21 7 7 20 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 15 15 27 27 18 21 9 11 11 8 12 12 11 13 13 10 22 22 13 23 23 12 24 24 2 25 26 25 26 26 4 5 5 18 19 19 20 28 28 16 29 29 16 30 30 21 31 31 20 32 32 106.1374 105.86 110.3823 124.5883 117.1402 118.2715 110.4987 118.4278 109.9129 127.5443 122.5428 109.9683 128.1104 121.9213 120.814 116.9366 122.2494 115.473 122.1388 122.3882 116.5491 122.1993 121.2516 121.2643 120.713 118.0227 108.1214 107.675 107.6752 108.0331 108.0326 117.0162 126.3721 103.4181 130.2097 119.5068 118.2893 122.2039 119.3759 120.5654 120.0587 119.2567 124.6024 116.1408 122.4904 116.3553 121.1543 118.8016 120.7526 120.4459 122.615 115.9803 121.4047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 14 14 9 9 9 15 6 6 15 15 27 27 10 10 27 27 3 3 21 21 19 19 1 1 11 11 1 1 9 9 2 2 8 8 5 5 13 13 5 5 11 11 9 9 23 23 18 18 19 19 17 17 19 19 17 17 18 18 16 16 28 28 17 17 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 8 8 14 14 14 9 9 14 14 14 6 15 15 10 10 10 10 15 15 15 15 18 18 19 19 21 21 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 11 2 25 26 8 12 1 25 26 18 4 5 11 13 11 13 3 4 3 4 16 29 16 30 20 32 2 12 2 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 10 24 10 24 20 28 20 28 6 29 6 29 7 30 7 30 21 31 21 31 7 32 7 32 -0.0037 179.9963 0.0065 -116.4902 116.5027 0.0047 -179.9955 -0.0069 116.2573 -116.271 179.9902 -0.0267 179.9887 0.0324 -179.9713 -179.989 0.0073 179.9653 -0.0184 -0.0131 -179.9968 -179.999 -0.0017 0.0004 -179.9996 -0.0002 179.9997 -0.0006 179.9995 179.9994 -0.0004 179.9998 0.0004 -0.0002 -179.9996 -179.9986 0.0002 0.0012 179.9999 179.9961 -0.0044 0.0 179.9994 -179.9955 0.0041 0.0008 -179.9997 -0.0014 179.9991 179.9999 0.0003 -179.9997 0.0007 -0.0002 -179.9999 -179.9685 0.034 0.0322 -179.9654 -0.0002 179.9998 179.9992 -0.0008 0.0004 -179.9995 -179.9999 0.0002 -0.0002 179.9999 179.9997 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8318 LenP2D= 26742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.83D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01004 0.01140 0.01214 0.01272 0.01288 0.01460 0.01653 0.01695 0.01722 0.01788 0.01805 0.01940 0.01959 0.01986 0.02016 0.02017 0.02033 0.02061 0.02080 0.02084 0.02112 0.02138 0.02194 0.02208 0.02247 0.02986 0.06732 0.07328 0.09848 0.11291 0.11825 0.13921 0.15368 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16022 0.17267 0.21936 0.22005 0.22237 0.22475 0.23097 0.23426 0.23625 0.23911 0.24604 0.24699 0.25000 0.25005 0.25449 0.26699 0.27794 0.33161 0.33309 0.33509 0.33921 0.33922 0.34028 0.34257 0.34794 0.35024 0.35067 0.35135 0.35275 0.35624 0.37232 0.38459 0.39386 0.40572 0.40747 0.42029 0.43048 0.43402 0.43768 0.44369 0.44800 0.45290 0.45654 0.47409 0.48182 0.49699 0.51242 0.52225 0.53184 0.68307 0.96188 RFO step: Lambda=-4.28786852D-07. 1 2 0.00059811 0.00000021 0.00000025 0.00000023 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 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 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 2.67444 2.81205 2.67964 2.81278 2.76996 2.74835 2.34580 2.69324 2.61027 1.93187 2.48666 2.57026 2.58905 2.66520 2.63438 2.63749 2.69792 2.68448 2.06079 2.68121 2.06426 2.07114 2.08544 2.08543 2.68441 2.77735 2.69824 2.66541 2.07228 2.08341 2.06957 2.67092 2.06766 2.07064 1.84481 1.83850 1.94968 2.22271 2.04421 2.01627 1.89223 2.05286 1.92631 2.20749 2.14939 1.93309 2.23319 2.11691 2.12498 2.04255 2.11565 2.02398 2.13896 2.12025 2.04332 2.12144 2.11842 2.11712 2.09006 2.07601 1.88207 1.90102 1.90102 1.90256 1.90256 1.97256 2.19451 1.82822 2.26046 2.08720 2.05540 2.14059 2.08190 2.09714 2.10415 2.09642 2.12539 2.06138 2.15460 2.03611 2.09248 2.07038 2.11379 2.09901 2.15123 2.01995 2.11200 -0.00009 3.14152 0.00015 -2.06217 2.06247 0.00010 -3.14152 -0.00015 2.06118 -2.06149 3.14150 -0.00036 -3.14147 0.00008 -3.14152 -3.14156 0.00002 3.14125 0.00016 -0.00029 -3.14138 3.14157 -0.00003 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14157 3.14157 0.00000 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14155 0.00004 0.00004 -3.14155 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 -0.00008 0.00003 -0.00005 0.00011 -0.00002 -0.00016 0.00013 -0.00013 0.00007 -0.00004 -0.00007 0.00007 0.00001 0.00012 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00012 0.00004 0.00005 0.00003 0.00003 0.00007 0.00005 0.00004 0.00010 0.00005 0.00001 -0.00004 0.00009 0.00003 -0.00001 0.00003 0.00001 0.00010 -0.00004 0.00003 0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00007 0.00007 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00010 0.00003 -0.00012 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00023 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00012 -0.00019 -0.00002 0.00018 -0.00017 -0.00010 0.00023 0.00023 0.00005 0.00005 -0.00045 0.00018 0.00032 -0.00050 -0.00011 0.00005 0.00006 -0.00001 0.00005 -0.00004 0.00009 0.00008 -0.00018 0.00001 0.00004 -0.00005 -0.00009 -0.00002 0.00011 0.00012 0.00004 -0.00016 0.00000 0.00000 0.00001 -0.00012 0.00014 0.00000 0.00000 -0.00001 0.00024 -0.00025 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00002 -0.00016 0.00029 0.00002 -0.00052 0.00005 -0.00032 0.00024 -0.00010 -0.00013 0.00013 0.00000 0.00038 0.00003 0.00002 0.00005 -0.00008 0.00003 0.00028 0.00012 0.00014 0.00009 0.00009 0.00014 0.00018 0.00008 0.00022 0.00013 0.00001 -0.00011 0.00021 0.00010 -0.00002 0.00009 0.00004 0.00042 -0.00018 0.00012 0.00006 0.00039 -0.00007 0.00001 0.00004 -0.00006 -0.00006 0.00019 -0.00013 -0.00024 0.00027 -0.00003 0.00014 -0.00011 -0.00003 0.00010 0.00015 -0.00025 -0.00002 0.00022 -0.00020 -0.00008 0.00025 0.00025 0.00011 0.00011 -0.00061 0.00044 0.00011 -0.00054 -0.00013 0.00003 0.00010 0.00000 0.00006 -0.00006 0.00005 0.00019 -0.00025 0.00003 0.00004 -0.00007 -0.00013 -0.00002 0.00015 0.00015 0.00003 -0.00018 -0.00001 0.00000 0.00001 -0.00021 0.00023 0.00000 0.00000 -0.00001 0.00030 -0.00032 0.00001 0.00013 -0.00015 -0.00003 -0.00003 -0.00001 -0.00001 0.00016 -0.00014 0.00014 -0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67421 2.81207 2.67948 2.81307 2.76998 2.74783 2.34585 2.69293 2.61051 1.93177 2.48653 2.57040 2.58905 2.66557 2.63440 2.63751 2.69797 2.68440 2.06082 2.68150 2.06438 2.07128 2.08552 2.08551 2.68454 2.77753 2.69832 2.66563 2.07241 2.08342 2.06946 2.67113 2.06776 2.07061 1.84491 1.83854 1.95010 2.22253 2.04433 2.01633 1.89262 2.05278 1.92632 2.20753 2.14933 1.93303 2.23338 2.11678 2.12475 2.04282 2.11562 2.02412 2.13885 2.12022 2.04343 2.12159 2.11817 2.11710 2.09028 2.07581 1.88198 1.90127 1.90127 1.90266 1.90266 1.97195 2.19495 1.82832 2.25992 2.08707 2.05543 2.14068 2.08190 2.09720 2.10409 2.09647 2.12558 2.06113 2.15463 2.03615 2.09241 2.07025 2.11377 2.09916 2.15138 2.01998 2.11182 -0.00010 3.14151 0.00016 -2.06238 2.06270 0.00010 -3.14152 -0.00016 2.06149 -2.06181 3.14152 -0.00022 3.14156 0.00005 -3.14155 -3.14157 0.00001 3.14142 0.00003 -0.00015 -3.14154 3.14156 -0.00002 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14157 3.14157 0.00000 3.14157 -0.00002 0.00000 -3.14159 -3.14157 0.00002 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 0.00003 -3.14157 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000040 0.002085 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923707e-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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 14 14 16 16 16 17 17 18 19 20 20 21 8 14 9 14 6 15 15 10 15 27 18 19 21 9 11 12 11 13 22 13 23 24 25 26 17 18 19 20 28 29 30 21 31 32 1.4153 1.4881 1.418 1.4885 1.4658 1.4544 1.2413 1.4252 1.3813 1.0223 1.3159 1.3601 1.3701 1.4104 1.3941 1.3957 1.4277 1.4206 1.0905 1.4188 1.0924 1.096 1.1036 1.1036 1.4205 1.4697 1.4278 1.4105 1.0966 1.1025 1.0952 1.4134 1.0942 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 6 10 10 15 3 19 1 1 9 2 2 8 5 5 11 8 8 10 9 9 13 10 10 12 1 1 1 2 2 25 3 3 4 17 17 18 16 16 20 6 6 16 7 7 16 17 17 21 7 7 20 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 15 15 27 27 18 21 9 11 11 8 12 12 11 13 13 10 22 22 13 23 23 12 24 24 2 25 26 25 26 26 4 5 5 18 19 19 20 28 28 16 29 29 16 30 30 21 31 31 20 32 32 105.7001 105.3384 111.7086 127.3516 117.1247 115.5237 108.4168 117.62 110.3692 126.4799 123.151 110.7579 127.9523 121.2899 121.7525 117.0296 121.2178 115.9655 122.5532 121.4813 117.0739 121.5496 121.3765 121.3019 119.7514 118.9467 107.8345 108.9204 108.9204 109.0085 109.0084 113.0196 125.7362 104.749 129.5148 119.5879 117.7655 122.6466 119.2842 120.157 120.5588 120.1162 121.7756 118.1082 123.4494 116.6604 119.8902 118.6243 121.1113 120.2644 123.2567 115.7345 121.0088 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 14 14 9 9 9 15 6 6 15 15 27 27 10 10 27 27 3 3 21 21 19 19 1 1 11 11 1 1 9 9 2 2 8 8 5 5 13 13 5 5 11 11 9 9 23 23 18 18 19 19 17 17 19 19 17 17 18 18 16 16 28 28 17 17 31 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 8 8 14 14 14 9 9 14 14 14 6 15 15 10 10 10 10 15 15 15 15 18 18 19 19 21 21 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 11 2 25 26 8 12 1 25 26 18 4 5 11 13 11 13 3 4 3 4 16 29 16 30 20 32 2 12 2 12 10 22 10 22 13 23 13 23 8 22 8 22 12 24 12 24 10 24 10 24 20 28 20 28 6 29 6 29 7 30 7 30 21 31 21 31 7 32 7 -0.0053 179.9957 0.0087 -118.1538 118.171 0.0056 -179.9958 -0.0087 118.0971 -118.1145 179.9949 -0.0203 180.0071 0.0046 -179.9958 -179.9982 0.0014 179.9805 0.0093 -0.0168 -179.9879 179.9985 -0.0015 -0.0003 179.9996 -0.0002 179.9998 -0.0002 -179.9989 179.9988 0.0001 179.9988 -0.0012 0.0 -180.0 -179.9985 0.0013 0.0 179.9997 179.9995 -0.0005 -0.0001 179.9999 -179.9994 0.0006 0.0002 -179.9997 -0.0001 -180.0002 -179.9998 0.0001 -180.0001 0.0 -0.0003 179.9998 -179.9976 0.0024 0.0026 -179.9975 0.0005 -179.9994 -179.9997 0.0004 -0.0002 179.9999 179.9997 -0.0002 0.0005 -179.9996 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.16749999999985 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374952 0.000000 6.761934 7.719918 0.000000 4.956551 6.472280 2.347901 0.000000 4.941352 5.562585 2.224252 2.360144 0.000000 7.544783 8.790518 1.406132 2.654334 3.498899 0.000000 10.984394 12.632627 5.613918 6.160613 7.676434 4.217606 0.000000 1.383067 2.310062 5.677639 4.191774 3.694080 6.619108 10.348226 0.000000 2.302037 1.391978 6.364894 5.286157 4.185450 7.482039 11.419846 1.428518 0.000000 3.696976 4.130884 3.619141 3.000256 1.431701 4.802484 8.883421 2.364739 2.755706 0.000000 2.473823 3.615814 4.330077 2.858149 2.481174 5.244435 9.017306 1.374681 2.458279 1.421677 0.000000 3.604596 2.488861 5.951243 5.396788 3.731623 7.214870 11.333644 2.451932 1.375823 2.454113 2.895486 0.000000 4.128895 3.711480 4.604294 4.380897 2.417165 5.914913 10.088853 2.762677 2.371225 1.404128 2.474494 1.411869 0.000000 1.469496 1.463846 7.953898 6.324081 5.959985 8.848969 12.412537 2.280807 2.279073 4.584165 3.629113 3.630296 4.590157 0.000000 5.351559 6.463424 1.430883 1.197236 1.402926 2.329406 6.377254 4.325521 5.153334 2.509662 2.957102 4.956497 3.741125 6.584947 0.000000 9.880690 11.184765 3.616936 4.930379 5.826898 2.394269 2.428860 9.003091 9.873686 7.176025 7.628954 9.558453 8.221082 11.215773 4.723016 0.000000 11.203387 12.399719 4.707043 6.275691 6.927441 3.661419 2.811040 10.269268 11.060716 8.324352 8.895711 10.638561 9.263230 12.508793 5.950105 1.405753 0.000000 8.792493 9.916652 2.225554 3.948324 4.449454 1.301569 3.778069 7.807849 8.574910 5.839291 6.438057 8.172085 6.811335 10.062697 3.482354 1.471752 2.485999 0.000000 9.805398 11.363637 4.260893 4.907201 6.327023 2.862867 1.354868 9.097523 10.125422 7.552868 7.749571 9.998659 8.741598 11.210875 5.043549 1.415434 2.421895 2.527823 0.000000 12.274573 13.601933 5.981800 7.318103 8.205029 4.811665 2.424785 11.419315 12.286272 9.575830 10.045611 11.932681 10.573999 13.624010 7.139038 2.418125 1.395300 3.762770 2.761176 0.000000 12.136464 13.670111 6.325142 7.230582 8.494947 4.997543 1.358674 11.416260 12.411175 9.786163 10.061153 12.211099 10.908433 13.541122 7.283461 2.761979 2.410717 4.233721 2.331162 1.405413 0.000000 2.804773 4.474208 4.105101 2.152016 2.758202 4.757146 8.241053 2.165108 3.459396 2.210267 1.094287 3.989767 3.472790 4.183804 2.674666 7.077329 8.408332 6.024103 7.027369 9.469832 9.357370 0.000000 4.462397 2.819682 6.781549 6.427770 4.600227 8.098440 12.266099 3.448754 2.160748 3.442410 3.982637 1.087151 2.183550 4.186265 5.901447 10.398123 11.413229 8.977905 10.921044 12.738093 13.091636 5.076918 0.000000 5.215536 4.617915 4.579194 4.894354 2.630573 5.966914 10.184486 3.850660 3.353011 2.171598 3.458303 2.149543 1.088005 5.615671 4.033494 8.144892 9.061600 6.688667 8.829672 10.416782 10.887721 4.372427 2.487242 0.000000 2.084310 2.084018 8.540218 6.862900 6.585402 9.400073 12.880881 2.980442 2.981578 5.235204 4.262944 4.268637 5.242539 1.097853 7.169463 11.746651 13.048394 10.620676 11.702098 14.142723 14.027020 4.741979 4.752289 6.247536 0.000000 2.084310 2.084009 8.540162 6.862806 6.585580 9.399960 12.880528 2.980533 2.981671 5.235348 4.263064 4.268764 5.242683 1.097850 7.169484 11.746413 13.048197 10.620486 11.701774 14.142488 14.026713 4.742083 4.752403 6.247686 1.872306 0.000000 5.786549 6.098058 2.273519 3.221925 1.024376 3.675689 7.887399 4.470589 4.706575 2.106455 3.383827 3.968139 2.557793 6.679014 2.092591 5.821391 6.766601 4.367876 6.534370 8.108480 8.564764 3.771137 4.655755 2.323724 7.308598 7.308825 0.000000 11.480230 12.486195 4.779138 6.653658 6.934663 4.000816 3.901377 10.450441 11.117744 8.362075 9.091560 10.566217 9.164160 12.720594 6.139346 2.173452 1.090350 2.706792 3.420165 2.158655 3.404193 8.725801 11.261731 8.837216 13.280224 13.280088 6.614765 0.000000 9.216662 10.100419 2.455040 4.593961 4.539163 2.131720 4.621925 8.120327 8.724517 5.970271 6.781778 8.153014 6.751554 10.399811 3.872990 2.194527 2.660621 1.103817 3.485264 4.052232 4.825572 6.532606 8.858086 6.453969 10.978721 10.978504 4.205543 2.413212 0.000000 8.892599 10.569991 3.963781 4.102449 5.818159 2.589229 2.091871 8.276120 9.383995 6.926426 6.959518 9.379689 8.195649 10.322419 4.454538 2.198179 3.433465 2.786362 1.102059 3.862638 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0.97741 1.12515 1.33032 0.16707 0.34234 0.46433 1.13234 0.85931 0.95006 0.89939 1.10063 0.99598 1.33647 0.32281 0.18413 0.46702 1.13247 0.85913 0.96035 0.92341 0.94805 1.15107 1.29283 0.18715 0.36302 0.48365 1.13246 0.85920 0.97783 0.82386 1.28811 1.06676 1.06079 0.40486 0.18960 0.37283 1.15910 0.83119 0.81851 0.75437 0.95818 0.97984 1.18777 0.14819 0.17849 0.48687 1.16015 0.82976 0.93141 0.81021 0.81708 1.09451 0.87605 -0.05639 0.19004 0.27243 1.15977 0.83032 0.89247 0.73634 0.93353 1.18240 0.80685 -0.13343 0.29851 0.28599 1.17434 0.81389 0.77344 0.30030 0.95765 0.77457 0.84759 -0.08311 0.00980 0.20938 1.17433 0.81396 0.77229 0.29662 0.75355 0.96314 0.86748 0.03143 -0.02386 0.20779 1.17436 0.81412 0.76361 0.29218 0.80798 0.94354 0.82852 -0.10599 -0.29062 0.20516 1.17422 0.81409 0.74038 0.57316 0.92638 0.93028 0.81611 0.09184 0.16545 0.23739 1.17429 0.81416 0.74674 0.52147 0.92882 0.92297 0.80019 0.06162 0.09709 0.24343 1.17428 0.81417 0.74244 0.54524 0.90679 0.92212 0.82041 0.14585 0.13292 0.27039 1.17458 0.81396 0.77939 0.60981 0.74973 0.72688 1.03504 0.05398 0.05270 0.22159 1.17443 0.81428 0.80074 0.11620 0.82725 0.87052 0.80263 0.12911 0.07784 0.14193 1.17434 0.81401 0.76094 0.39122 0.90801 0.92861 0.78425 -0.13607 -0.24339 0.22218 1.17438 0.81406 0.75888 0.51498 0.93001 0.94774 0.74261 0.00212 0.17218 0.23618 1.17437 0.81404 0.77164 0.52065 0.89584 0.94426 0.76667 0.04415 0.19197 0.21481 1.17441 0.81404 0.76425 0.56518 0.91916 0.92862 0.73606 0.15648 0.17119 0.19562 1.17438 0.81414 0.75830 0.49444 0.94206 0.92902 0.75687 0.08793 -0.01362 0.23926 1.17443 0.81419 0.77039 0.49598 0.92148 0.91659 0.74482 0.12570 0.15094 0.21698 0.49853 0.18267 0.51336 0.23099 0.51815 0.25116 0.51683 0.24300 0.51683 0.24300 0.48855 0.18275 0.51711 0.24303 0.50876 0.25452 0.50857 0.20335 0.51629 0.24569 0.51517 0.23905 0.2051 5.5665 0.0009 5.5703 -91.6443 -114.5117 -123.1572 -22.3406 -0.0028 0.0005 18.1268 -4.7406 -13.3861 -22.3406 -0.0028 0.0005 -84.9366 48.9300 -0.0225 43.8305 39.5620 -0.0160 13.2850 -7.6884 0.0070 -0.0030 -13064.4800 -1057.3609 -130.0619 -1002.5827 -0.2135 -21.6053 -0.0390 -0.1007 -0.0606 -2593.5240 -2662.0498 -211.5600 0.0116 0.0236 -9.6308 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 0 274.16749999999985 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405534 0.000000 6.880315 7.820740 0.000000 5.074739 6.598672 2.401037 0.000000 4.988578 5.620343 2.246338 2.372954 0.000000 7.738352 8.969530 1.465801 2.744512 3.576483 0.000000 11.368771 12.961293 5.708249 6.374230 7.814859 4.261027 0.000000 1.415251 2.327547 5.768969 4.300149 3.721635 6.787636 10.674058 0.000000 2.319818 1.418007 6.432643 5.376925 4.215535 7.623973 11.689601 1.410362 0.000000 3.747873 4.195148 3.645972 3.040868 1.425203 4.894585 9.064983 2.392580 2.792276 0.000000 2.508445 3.656858 4.409184 2.942957 2.492194 5.394139 9.306013 1.394051 2.466340 1.427679 0.000000 3.640495 2.528447 5.979674 5.464673 3.745643 7.315473 11.524669 2.445769 1.395698 2.474966 2.897689 0.000000 4.176348 3.763013 4.618567 4.434096 2.426802 5.997628 10.241634 2.774573 2.400764 1.420566 2.481650 1.418837 0.000000 1.488072 1.488459 8.079108 6.458675 6.024686 9.051910 12.800186 2.314533 2.311464 4.654431 3.677694 3.682473 4.653631 0.000000 5.450200 6.553734 1.454366 1.241344 1.381295 2.416775 6.549620 4.401576 5.208767 2.515538 3.016790 4.979065 3.747936 6.693872 0.000000 10.126391 11.378870 3.663165 5.073038 5.899608 2.415029 2.455527 9.202037 10.023165 7.267656 7.808256 9.641331 8.280112 11.459597 4.825562 0.000000 11.431406 12.558740 4.745091 6.418842 6.983499 3.694633 2.841932 10.443412 11.176629 8.390996 9.055671 10.679618 9.284018 12.727943 6.042012 1.420527 0.000000 8.972369 10.061514 2.258066 4.044881 4.503871 1.315885 3.801498 7.952107 8.682406 5.901255 6.568001 8.227175 6.849340 10.244246 3.551385 1.469713 2.497931 0.000000 10.153277 11.664054 4.350598 5.107728 6.458122 2.900932 1.360126 9.395553 10.372816 7.721750 8.016191 10.175379 8.884607 11.561945 5.206661 1.427848 2.438529 2.542230 0.000000 12.560377 13.812289 6.042372 7.494839 8.288708 4.857083 2.449205 11.644616 12.447926 9.678004 10.250932 12.012098 10.628440 13.901303 7.262302 2.442833 1.410473 3.786174 2.775815 0.000000 12.486270 13.950813 6.401020 7.430268 8.606563 5.038805 1.370067 11.702682 12.635226 9.931569 10.316453 12.350882 11.014321 13.888504 7.433476 2.782417 2.428411 4.252113 2.335561 1.413390 0.000000 2.830732 4.509952 4.202936 2.244552 2.761611 4.926687 8.577963 2.183724 3.461791 2.203091 1.090522 3.988210 3.474509 4.224867 2.748652 7.300943 8.620992 6.186314 7.338074 9.731691 9.667037 0.000000 4.495825 2.845509 6.804762 6.498601 4.621596 8.192891 12.436270 3.442630 2.176391 3.469316 3.990039 1.092358 2.195509 4.230926 5.923681 10.461078 11.426725 9.019669 11.079711 12.787170 13.204614 5.080558 0.000000 5.271449 4.681364 4.553671 4.925332 2.631413 6.005837 10.261445 3.870519 3.395275 2.182762 3.468930 2.172460 1.096000 5.690381 4.011131 8.137982 9.009587 6.673577 8.902841 10.392371 10.913283 4.375255 2.518181 0.000000 2.120656 2.122119 8.699371 7.026626 6.681993 9.636523 13.310293 3.042397 3.040456 5.336277 4.341015 4.349207 5.336751 1.103565 7.310926 12.029416 13.308467 10.838480 12.092379 14.462878 14.418001 4.811733 4.823238 6.353616 0.000000 2.120653 2.122115 8.699461 7.026704 6.682186 9.636557 13.310207 3.042517 3.040578 5.336457 4.341166 4.349360 5.336931 1.103561 7.311091 12.029355 13.308373 10.838457 12.092320 14.462760 14.417888 4.811868 4.823374 6.353803 1.840699 0.000000 5.830897 6.151706 2.244827 3.218022 1.022300 3.706559 7.951674 4.491197 4.734557 2.098776 3.390311 3.978596 2.561669 6.740913 2.042051 5.827749 6.752066 4.368406 6.594953 8.116877 8.599040 3.771429 4.674718 2.317088 7.403128 7.403337 0.000000 11.641146 12.571503 4.789262 6.761934 6.951413 4.027489 3.938533 10.558221 11.165999 8.376472 9.193795 10.540604 9.125365 12.867531 6.192105 2.187596 1.096602 2.717211 3.441357 2.182831 3.430828 8.882734 11.205494 8.726942 13.467723 13.467627 6.563948 0.000000 9.282228 10.121926 2.402720 4.613014 4.502154 2.115411 4.667131 8.147400 8.713635 5.927171 6.802771 8.090188 6.677601 10.461447 3.849146 2.214129 2.703343 1.102494 3.513368 4.108932 4.872900 6.590464 8.780591 6.329832 11.077353 11.077319 4.119043 2.456694 0.000000 9.277493 10.915291 4.055817 4.316751 5.966387 2.609519 2.094299 8.613186 9.673142 7.125567 7.258877 9.599862 8.376571 10.714347 4.632800 2.190136 3.437102 2.781414 1.095171 3.870739 3.315341 6.496543 10.556480 8.520932 11.225435 11.225405 6.263626 4.358098 3.870709 0.000000 13.567002 14.742195 6.931564 8.517740 9.169902 5.834850 3.427631 12.611489 13.362354 10.577524 11.220629 12.859308 11.459320 14.885860 8.213283 3.444768 2.186652 4.680865 3.869218 1.094158 2.180291 10.744129 13.589983 11.150058 15.454733 15.454595 8.916949 2.533374 4.820275 4.963789 0.000000 13.439370 14.969099 7.482271 8.411996 9.675878 6.101497 2.093177 12.702772 13.668779 10.985929 11.323214 13.416969 12.089703 14.859700 8.479152 3.877490 3.432467 5.347040 3.307297 2.189519 1.095734 10.634843 14.282164 12.003761 15.374709 15.374580 9.688394 4.354549 5.957561 4.180981 2.529332 0.000000 1.3721813 0.0817309 0.0771767 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= 211 211 211 211 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 8212 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1003.61292548722 -1003.68672442826 -0.073798941038 -1003.76863426537 -0.081909837108 -1003.31710313836 0.451531127012 -1003.86572662838 -0.548623490028 -1003.90094741290 -0.035220784512 -1003.90303726735 -0.002089854455 -1003.90321327310 -0.000176005750 -1003.90323894505 -0.000025671947 -1003.90324536908 -0.000006424028 -1003.90329649325 -0.000051124179 -1003.90329648339 0.000000009868 -1003.90329666075 -0.000000177360 -1003.90329669675 -0.000000036002 -1003.90329671166 -0.000000014917 -1003.90329671235 -0.000000000684 -1003.90329671236 -0.000000000012 -1003.90329671235 0.000000000013 -1003.90329671 18 1.000196517300e+03 -5.238947157648e+03 1.788102419617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06840557e-02 2.19002989e+00 3.40816582e-04 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 8 8 8 8 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 -0.002050261 -0.017837903 -0.000004445 0.015328741 0.006185663 0.000007168 0.008288732 0.016609197 -0.000002798 0.001194530 -0.065843638 -0.000013617 0.001581545 -0.013301405 0.000000991 -0.014424937 -0.014988016 -0.000007953 0.001304041 -0.011527546 -0.000000636 0.010580549 0.022497509 0.000010589 -0.012967771 -0.013397249 -0.000009083 -0.017224400 0.002931315 -0.000012746 -0.010069891 -0.006163359 -0.000004910 -0.000107464 0.008321147 0.000004402 0.002031407 0.005373171 -0.000000013 0.004080016 -0.004956670 -0.000000102 0.019576726 0.076086850 0.000028553 0.014592253 0.002433266 -0.000001336 0.000296477 0.007381814 0.000003257 -0.017834846 0.004896355 0.000008155 0.002633483 -0.008973081 -0.000001103 -0.010164638 0.000738953 -0.000000334 -0.005898716 -0.002426708 -0.000000899 0.001828441 0.003239044 0.000000993 0.002710890 0.002210519 0.000001481 -0.003751649 0.004378775 0.000000043 0.005849132 -0.005141811 0.000853139 0.005849498 -0.005141811 -0.000855097 -0.002804823 -0.004258257 0.000000061 0.001281847 0.004189674 0.000000143 0.004791123 -0.000527905 -0.000004878 -0.002858705 0.004430617 0.000000961 -0.004119608 0.001906002 -0.000000011 0.000478277 0.000675486 0.000000024 0.076086850 0.012457075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.91352433436 -1003.91376137434 -0.000237039976 -1003.91376008702 0.000001287320 -1003.91388727937 -0.000127192355 -1003.91388572083 0.000001558541 -1003.91388774303 -0.000002022200 -1003.91388771229 0.000000030742 -1003.91388775929 -0.000000047002 -1003.91388776047 -0.000000001179 -1003.91388776074 -0.000000000266 -1003.91388776081 -0.000000000070 -1003.91388776080 0.000000000006 -1003.91388776 12 9.994049191284e+02 -5.201971592706e+03 1.770131651579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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0.55554 0.90329 0.91428 0.81445 0.15210 0.12193 0.27171 1.17463 0.81399 0.77768 0.62059 0.75412 0.70942 1.02735 0.05685 0.05445 0.21328 1.17450 0.81431 0.80160 0.13793 0.81377 0.86036 0.79378 0.12587 0.07366 0.15132 1.17436 0.81404 0.75976 0.40311 0.90010 0.92511 0.78461 -0.13607 -0.24632 0.22503 1.17442 0.81407 0.75899 0.53056 0.92268 0.94215 0.73550 0.00668 0.16487 0.23764 1.17440 0.81404 0.77402 0.52457 0.89520 0.94252 0.75867 0.03467 0.18342 0.21748 1.17442 0.81404 0.76540 0.56309 0.91442 0.93070 0.73230 0.15596 0.17217 0.19803 1.17440 0.81416 0.75801 0.50378 0.93416 0.92507 0.75438 0.07510 -0.00222 0.24155 1.17445 0.81419 0.77132 0.49960 0.92491 0.90745 0.73984 0.12600 0.14558 0.21923 0.50011 0.18043 0.51089 0.23645 0.51464 0.25863 0.51443 0.24689 0.51443 0.24689 0.48992 0.17927 0.51405 0.24790 0.50815 0.24939 0.51166 0.19939 0.51306 0.25072 0.51535 0.23774 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 O O O O 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 -0.263554 -0.263686 -0.329065 -0.213904 -0.473646 0.059050 -0.000315 0.238859 0.152571 0.557165 -0.473461 -0.303655 -0.464738 -0.202364 0.252893 0.396290 -0.287572 -0.318984 -0.420538 -0.178381 -0.322573 0.319464 0.252669 0.226722 0.238678 0.238685 0.330817 0.238043 0.242455 0.288949 0.236215 0.246911 0.00000 -2.72956910e-02 2.34650470e+00 4.55191562e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0694 5.9642 0.0012 5.9646 -89.4408 -115.3941 -123.7955 -22.9544 -0.0076 0.0000 20.1027 -5.8506 -14.2521 -22.9544 -0.0076 0.0000 -82.1267 53.0633 -0.0187 40.9323 45.6254 0.0339 13.0532 -6.1781 0.0082 -0.0058 -13415.5595 -1031.9369 -131.0544 -1144.4574 -0.5447 -7.1929 -0.0394 -0.1452 -0.0571 -2710.7309 -2779.2100 -208.1590 -0.0131 -0.0524 -3.5636 0 -1003.9138878 3.824E-9 7.377E-5 14.9458478,-4.3497953,-10.5960525,-17.0660481,-0.0056825,-0.0000034 C01 [X(C14H11N3O4)] -0.0272957 2.3465047 0.0004552 @ -0.000069319 0.000094704 0.000000099 -0.000066474 0.000094225 0.000000013 0.000146415 -0.000154690 -0.000013215 0.000097835 -0.000122648 -0.000022778 0.000202172 0.000003040 -0.000014128 -0.000066141 0.000126131 -0.000004051 -0.000068329 -0.000057760 -0.000000124 -0.000019603 -0.000206915 0.000000243 0.000168899 0.000099243 0.000000149 -0.000124301 0.000099247 -0.000003788 -0.000016973 0.000017866 -0.000000175 0.000078687 -0.000068680 0.000000715 -0.000128446 -0.000055358 -0.000000729 -0.000077545 -0.000047407 -0.000000013 -0.000298947 0.000201323 0.000057933 0.000017384 -0.000043734 0.000001135 0.000058291 0.000035915 0.000000216 0.000116090 -0.000049704 0.000000026 0.000062311 -0.000028287 -0.000000172 -0.000113118 0.000037409 -0.000000108 0.000040826 -0.000090138 0.000000004 -0.000003312 -0.000010238 0.000000170 0.000002264 0.000049833 0.000000092 0.000008621 0.000056943 -0.000000382 0.000060807 -0.000039231 0.000010956 0.000060903 -0.000039277 -0.000011154 0.000000433 -0.000038219 -0.000000137 -0.000000954 0.000047018 0.000000037 -0.000025147 0.000008178 -0.000000781 -0.000022014 0.000032750 -0.000000079 -0.000021043 0.000029984 -0.000000077 -0.000000272 0.000018474 0.000000106 274.16749999999985 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000294229 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9130.inp" -scrdir="/scratch/" chk=000294229-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 000294229 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000306 0.000074 0.003645 0.001278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.637469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.5211377828 232 548 232 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 32 32 32 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 0 274.16749999999985 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405535 0.000000 6.880315 7.820741 0.000000 5.074739 6.598673 2.401037 0.000000 4.988578 5.620344 2.246338 2.372954 0.000000 7.738352 8.969531 1.465801 2.744512 3.576483 0.000000 11.368771 12.961294 5.708248 6.374230 7.814858 4.261027 0.000000 1.415252 2.327548 5.768969 4.300149 3.721634 6.787636 10.674057 0.000000 2.319818 1.418008 6.432643 5.376924 4.215535 7.623973 11.689600 1.410362 0.000000 3.747873 4.195149 3.645972 3.040867 1.425203 4.894584 9.064982 2.392579 2.792276 0.000000 2.508444 3.656858 4.409184 2.942957 2.492195 5.394139 9.306013 1.394051 2.466340 1.427679 0.000000 3.640495 2.528447 5.979674 5.464673 3.745643 7.315473 11.524669 2.445768 1.395698 2.474966 2.897688 0.000000 4.176349 3.763014 4.618567 4.434096 2.426802 5.997627 10.241633 2.774573 2.400764 1.420567 2.481651 1.418837 0.000000 1.488071 1.488459 8.079108 6.458675 6.024686 9.051910 12.800186 2.314534 2.311465 4.654431 3.677694 3.682473 4.653632 0.000000 5.450200 6.553735 1.454366 1.241343 1.381295 2.416776 6.549620 4.401575 5.208766 2.515537 3.016790 4.979065 3.747936 6.693872 0.000000 10.126391 11.378870 3.663165 5.073038 5.899608 2.415029 2.455526 9.202036 10.023165 7.267656 7.808256 9.641331 8.280112 11.459597 4.825562 0.000000 11.431407 12.558741 4.745091 6.418842 6.983499 3.694633 2.841932 10.443412 11.176629 8.390996 9.055672 10.679618 9.284018 12.727943 6.042013 1.420528 0.000000 8.972370 10.061514 2.258065 4.044880 4.503870 1.315885 3.801498 7.952107 8.682405 5.901254 6.568001 8.227174 6.849339 10.244246 3.551385 1.469713 2.497931 0.000000 10.153277 11.664055 4.350598 5.107728 6.458122 2.900932 1.360125 9.395553 10.372816 7.721750 8.016192 10.175379 8.884607 11.561945 5.206661 1.427848 2.438530 2.542230 0.000000 12.560377 13.812289 6.042372 7.494839 8.288708 4.857083 2.449204 11.644615 12.447926 9.678004 10.250932 12.012097 10.628440 13.901302 7.262301 2.442833 1.410473 3.786174 2.775814 0.000000 12.486270 13.950813 6.401020 7.430268 8.606563 5.038805 1.370067 11.702682 12.635225 9.931568 10.316453 12.350881 11.014321 13.888504 7.433476 2.782417 2.428411 4.252113 2.335561 1.413390 0.000000 2.830732 4.509952 4.202936 2.244552 2.761611 4.926687 8.577963 2.183723 3.461791 2.203091 1.090522 3.988209 3.474509 4.224867 2.748652 7.300943 8.620993 6.186314 7.338074 9.731690 9.667037 0.000000 4.495825 2.845508 6.804762 6.498600 4.621596 8.192891 12.436269 3.442629 2.176390 3.469316 3.990039 1.092358 2.195509 4.230926 5.923681 10.461077 11.426725 9.019668 11.079711 12.787169 13.204613 5.080557 0.000000 5.271449 4.681364 4.553671 4.925331 2.631413 6.005836 10.261444 3.870518 3.395274 2.182762 3.468930 2.172460 1.096000 5.690381 4.011131 8.137982 9.009587 6.673576 8.902841 10.392370 10.913282 4.375254 2.518181 0.000000 2.120656 2.122120 8.699372 7.026626 6.681993 9.636523 13.310293 3.042397 3.040457 5.336277 4.341015 4.349208 5.336752 1.103565 7.310926 12.029416 13.308467 10.838480 12.092380 14.462878 14.418001 4.811733 4.823238 6.353617 0.000000 2.120653 2.122115 8.699462 7.026704 6.682186 9.636558 13.310208 3.042518 3.040578 5.336457 4.341166 4.349360 5.336931 1.103562 7.311092 12.029355 13.308373 10.838458 12.092321 14.462760 14.417888 4.811869 4.823374 6.353804 1.840700 0.000000 5.830897 6.151706 2.244827 3.218022 1.022300 3.706559 7.951673 4.491197 4.734557 2.098777 3.390311 3.978596 2.561669 6.740914 2.042052 5.827749 6.752066 4.368405 6.594953 8.116876 8.599039 3.771429 4.674718 2.317087 7.403128 7.403338 0.000000 11.641146 12.571504 4.789261 6.761934 6.951413 4.027489 3.938532 10.558220 11.165999 8.376472 9.193795 10.540604 9.125365 12.867531 6.192105 2.187596 1.096601 2.717211 3.441357 2.182830 3.430828 8.882734 11.205493 8.726942 13.467723 13.467627 6.563948 0.000000 9.282228 10.121927 2.402720 4.613014 4.502154 2.115411 4.667130 8.147399 8.713634 5.927171 6.802772 8.090188 6.677601 10.461447 3.849146 2.214129 2.703343 1.102494 3.513369 4.108932 4.872900 6.590464 8.780591 6.329832 11.077353 11.077319 4.119043 2.456694 0.000000 9.277493 10.915291 4.055817 4.316751 5.966387 2.609518 2.094299 8.613186 9.673141 7.125566 7.258877 9.599861 8.376570 10.714346 4.632800 2.190136 3.437103 2.781414 1.095172 3.870739 3.315341 6.496542 10.556479 8.520931 11.225434 11.225405 6.263625 4.358098 3.870709 0.000000 13.567003 14.742195 6.931564 8.517740 9.169902 5.834850 3.427631 12.611488 13.362354 10.577524 11.220629 12.859308 11.459320 14.885860 8.213284 3.444769 2.186652 4.680865 3.869218 1.094158 2.180291 10.744129 13.589983 11.150058 15.454733 15.454596 8.916949 2.533374 4.820276 4.963789 0.000000 13.439370 14.969100 7.482270 8.411996 9.675878 6.101497 2.093177 12.702772 13.668778 10.985929 11.323214 13.416969 12.089703 14.859700 8.479152 3.877490 3.432468 5.347040 3.307296 2.189519 1.095735 10.634843 14.282163 12.003761 15.374709 15.374581 9.688394 4.354549 5.957561 4.180981 2.529332 0.000000 C14H11N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:20,17,13,12,21,11,19,18,14,16,10,9,8,15,7,6,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1/rA:32OOOO1NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;;s1;s2s8;s5;s8s10;s9;s10s12;s1s2;s3s4s5;;s16;s6s16;s7s16;s17;s7s20;s11;s12;s13;s14;s14;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3721813 0.0817309 0.0771767 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= 11026 NPrTT= 57765 LenC2= 8212 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1003.63290626527 -1003.68755069258 -0.054644427308 -1003.75833653580 -0.070785843214 -1003.30264434334 0.455692192455 -1003.88281088800 -0.580166544656 -1003.90978587619 -0.026974988195 -1003.91328004456 -0.003494168371 -1003.91370597712 -0.000425932560 -1003.91374160133 -0.000035624210 -1003.91375276629 -0.000011164955 -1003.91388690140 -0.000134135108 -1003.91388612381 0.000000777582 -1003.91388725273 -0.000001128918 -1003.91388725283 -0.000000000095 -1003.91388729019 -0.000000037366 -1003.91388729195 -0.000000001756 -1003.91388729200 -0.000000000047 -1003.91388729202 -0.000000000019 -1003.91388729 18 9.994049379030e+02 -5.201971698102e+03 1.770131735124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604250. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.18D-14 1.01D-09 XBig12= 9.89D+02 1.45D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 3.47D+02 4.52D+00. 96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 1.43D+00 1.25D-01. 96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 2.15D-03 5.35D-03. 89 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 5.89D-07 6.42D-05. 22 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 3.16D-11 6.32D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 4.27D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.600 -3.272 181.843 0.003 0.018 75.665 645.966 -2.292 417.872 0.005 0.052 112.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1847.200S 2018-04-23T07:54:37.000+02:00 -18.83905 -18.81490 -18.81475 -18.76458 -14.07464 -14.06108 -14.01147 -10.06035 -10.02129 -9.97735 -9.97359 -9.97095 -9.96447 -9.95037 -9.94856 -9.94799 -9.94292 -9.93290 -9.92576 -9.92240 -9.91723 -1.03398 -1.03248 -0.96552 -0.94947 -0.89156 -0.87770 -0.82934 -0.79124 -0.75223 -0.71443 -0.70292 -0.69654 -0.64078 -0.61475 -0.59251 -0.58476 -0.58049 -0.55197 -0.53693 -0.51858 -0.49242 -0.47886 -0.47015 -0.46474 -0.46140 -0.44717 -0.43469 -0.42710 -0.42137 -0.40835 -0.40627 -0.39888 -0.38572 -0.38192 -0.37439 -0.37182 -0.36875 -0.36683 -0.35071 -0.34014 -0.32286 -0.32069 -0.32036 -0.31354 -0.28781 -0.26751 -0.25675 -0.25471 -0.24328 -0.23223 -0.22039 -0.21026 -0.18193 -0.10594 -0.07360 -0.04962 -0.04338 -0.02278 -0.00572 0.00071 0.02068 0.04678 0.05315 0.06627 0.07683 0.07749 0.09313 0.09879 0.10103 0.10475 0.11993 0.12316 0.13309 0.14453 0.15314 0.15378 0.17549 0.17856 0.18169 0.18739 0.18996 0.20964 0.21434 0.22011 0.22440 0.22807 0.23919 0.24144 0.25609 0.25693 0.25991 0.26901 0.27681 0.27906 0.28414 0.28525 0.29585 0.30382 0.30675 0.31456 0.32203 0.32477 0.33964 0.34020 0.34203 0.35428 0.35936 0.36285 0.37015 0.38655 0.38797 0.38926 0.39317 0.39561 0.40030 0.40929 0.41387 0.41478 0.42359 0.42760 0.43385 0.43985 0.44992 0.47103 0.48114 0.48380 0.48489 0.50463 0.50940 0.52113 0.55597 0.57570 0.58626 0.59545 0.60089 0.60278 0.60877 0.62048 0.63059 0.63294 0.64194 0.65586 0.66861 0.68261 0.68642 0.71211 0.73985 0.74832 0.78570 0.79270 0.80191 0.80837 0.80930 0.82948 0.83230 0.85499 0.87030 0.89220 0.89634 0.91017 0.91513 0.92527 0.94016 0.95132 0.96326 0.99123 1.00444 1.01923 1.02296 1.07154 1.08088 1.09975 1.10546 1.15649 1.17679 1.18136 1.18888 1.19990 1.23608 1.27997 1.32845 1.35188 1.39883 1.41605 1.45010 1.47046 1.65456 1.71018 1.75617 1.75754 22.25059 22.28528 22.37188 22.45358 22.46239 22.52313 22.54830 22.55997 22.59353 22.60954 22.62571 22.69168 22.70452 22.76006 31.44893 31.48034 31.51083 41.47813 41.51986 41.52996 41.54028 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 O O O O 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 -0.263547 -0.263679 -0.329066 -0.213926 -0.473671 0.059045 -0.000323 0.238841 0.152572 0.557218 -0.473503 -0.303637 -0.464723 -0.202406 0.252927 0.396298 -0.287577 -0.318981 -0.420526 -0.178391 -0.322572 0.319465 0.252668 0.226720 0.238688 0.238694 0.330820 0.238042 0.242455 0.288945 0.236216 0.246913 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 O O N N N C C C C C C C C C C C C C C -0.263547 -0.263679 -0.329066 -0.213926 -0.142851 0.059045 -0.000323 0.238841 0.152572 0.557218 -0.154038 -0.050969 -0.238003 0.274976 0.252927 0.396298 -0.049535 -0.076526 -0.131581 0.057825 -0.075658 0.00000 -6.07303572e-02 2.34586287e+00 4.54768816e-04 3.98599639e+02 -3.27155259e+00 1.81843274e+02 3.34118566e-03 1.76804324e-02 7.56651558e+01 -56.8824 -10.9337 -3.8398 -0.0011 -0.0007 0.0006 0.0769 8.6299 21.2969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.8591 8.3836 21.2868 33.0058 58.2615 63.8582 104.7148 119.6967 157.7495 157.8462 180.6390 225.2299 228.5174 283.3586 300.9732 340.4119 356.7248 395.8724 423.7001 424.8085 448.7791 504.6263 539.0975 592.5088 601.7863 612.4981 633.2038 640.3834 680.0314 681.5462 712.1287 712.4248 715.6087 761.5520 785.4717 797.0363 811.7717 841.2627 845.7083 891.4440 898.7171 911.7420 921.1604 927.2384 943.3929 945.2030 963.0437 982.6969 988.3903 1002.4464 1028.4892 1058.8082 1065.3844 1111.5689 1117.9944 1119.9853 1149.3738 1195.7637 1199.8177 1224.7160 1265.5906 1281.5904 1305.6506 1333.4441 1336.9306 1364.5700 1384.9682 1412.5859 1454.3689 1456.3601 1482.3368 1489.7262 1509.7213 1534.1764 1574.0631 1585.3806 1616.8073 1636.7982 1724.0950 3013.5243 3057.2127 3091.6435 3129.0355 3135.1466 3138.6984 3151.2834 3170.4134 3185.6613 3203.6476 3542.1738 2.3488 4.8520 7.7998 7.1576 7.6352 5.7825 6.7215 5.6180 5.1850 8.0650 7.1916 6.2717 7.0961 3.7451 9.4078 6.2465 9.6690 3.2581 3.1004 5.6757 6.1992 4.0943 7.2326 7.5540 3.8014 7.7674 1.3328 7.4677 9.8735 5.4189 9.1014 4.5412 1.8634 7.5404 6.4420 1.4507 1.6214 10.5291 5.9608 8.0573 1.3755 1.3425 7.8960 1.3625 4.9922 1.3728 1.6035 4.5635 1.4092 3.6846 2.9793 3.9438 1.4570 2.6283 1.6129 1.0362 1.5468 1.9622 1.3218 1.7098 1.3473 3.2448 6.0836 1.8773 1.3579 1.3454 4.4578 2.2129 2.3116 4.5442 1.6526 1.8204 1.8934 5.3426 6.3600 5.7015 7.3520 7.8541 10.2536 1.0533 1.0901 1.1191 1.0891 1.0903 1.0908 1.0931 1.0998 1.0953 1.0939 1.0760 0.0045 0.0002 0.0021 0.0046 0.0153 0.0139 0.0434 0.0474 0.0760 0.1184 0.1383 0.1874 0.2183 0.1772 0.5021 0.4265 0.7249 0.3008 0.3279 0.6035 0.7356 0.6143 1.2385 1.5625 0.8111 1.7169 0.3149 1.8043 2.6902 1.4830 2.7194 1.3580 0.5622 2.5766 2.3417 0.5430 0.6295 4.3904 2.5119 3.7725 0.6546 0.6575 3.9476 0.6902 2.6178 0.7226 0.8762 2.5965 0.8111 2.1815 1.8568 2.6050 0.9743 1.9134 1.1878 0.7658 1.2040 1.6531 1.1211 1.5110 1.2714 3.1400 6.1103 1.9667 1.4300 1.4760 5.0379 2.6016 2.8808 5.6787 2.1395 2.3803 2.5426 7.4088 9.2844 8.4431 11.3233 12.3975 17.9577 5.6360 6.0032 6.3022 6.2824 6.3143 6.3313 6.3955 6.5132 6.5492 6.6148 7.9544 16.9063 1.0988 1.8664 0.2293 3.3307 0.6560 4.4215 2.0462 2.9119 0.7395 1.3147 0.7560 3.2017 0.7872 8.2490 0.4080 14.6593 4.9331 9.9226 7.2610 5.5725 4.0579 7.7065 0.2913 18.9190 2.1770 39.3114 6.8416 0.2266 35.9051 29.3100 0.4357 42.2067 6.2175 23.6460 77.9071 28.5007 21.9295 15.3891 429.3523 40.9058 2.1194 592.0672 4.2919 230.7518 6.4184 22.9021 90.0343 3.3525 7.6242 5.1085 56.0338 4.4072 240.8389 23.4428 0.0028 116.1981 289.3368 2.4555 14.8754 14.5202 104.2629 4.4904 8.3024 1.9033 14.4641 53.0222 20.6112 14.4564 42.6142 200.8791 231.9546 568.5447 8.7522 6.8924 4.9772 15.1284 39.7547 221.9753 139.9524 14.9529 32.9235 4.8406 12.8985 15.8059 3.6797 29.9363 3.9011 13.7657 30.7195 8 8 8 8 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 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.05 -0.32 0.25 -0.53 0.32 -0.25 -0.53 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 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