Gaussian 09 GINC-KIMIK2077 CBGUSER 000081808 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18669999999986 0 1 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28916.inp" -scrdir="/scratch/" chk=000081808.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081808 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 4 6 13 14 5 9 15 19 16 8 10 8 9 12 21 11 11 22 23 24 25 26 27 28 29 30 31 32 17 20 17 18 33 19 34 35 36 37 38 1.2754 1.4105 1.4493 1.4494 1.2529 1.4003 1.3816 1.3816 1.4053 1.3948 1.3948 1.3949 1.3949 1.4937 1.0869 1.3949 1.3949 1.0863 1.087 1.0955 1.0947 1.0952 1.096 1.0958 1.0951 1.0951 1.0959 1.0958 1.391 1.4901 1.3872 1.3872 1.0867 1.391 1.086 1.0803 1.0951 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 1 1 15 3 2 2 8 8 8 9 6 6 7 3 3 7 6 6 11 9 9 10 7 7 7 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 4 4 17 5 5 17 15 15 16 16 16 19 4 4 18 15 15 15 36 36 37 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 13 14 14 9 15 19 19 16 8 10 10 9 12 12 7 21 21 7 11 11 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 20 20 17 18 18 16 33 33 19 34 34 18 35 35 36 37 38 37 38 38 120.4192 120.4161 119.1616 109.9318 121.2312 119.7886 118.9802 109.9037 120.0165 119.9822 120.0013 119.9991 119.0568 120.9442 120.004 120.9341 119.0563 120.7746 119.232 119.9934 119.9988 121.8648 118.1321 120.0034 120.5639 119.4323 111.8295 110.3238 110.7403 107.6822 106.9062 109.2345 111.4744 111.1511 110.7627 106.6791 109.1365 107.4664 110.7685 111.5198 111.0999 109.1623 107.4775 106.6407 121.0709 118.1425 120.7865 119.7979 119.7781 120.4237 119.2273 120.5526 120.2201 119.2291 121.061 119.7098 121.0687 115.064 123.8673 111.7329 110.3354 110.3371 107.6075 107.6167 109.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 9 5 5 1 1 19 19 1 1 15 15 3 3 2 2 10 10 2 2 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 7 7 6 6 22 22 4 4 20 20 4 4 4 17 17 17 5 5 18 18 5 5 17 17 16 16 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 9 9 15 15 15 15 19 19 19 19 16 16 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 17 17 17 17 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 8 10 8 10 27 28 29 27 28 29 30 31 32 30 31 32 16 7 11 17 20 17 20 18 35 18 35 17 18 7 21 7 21 11 22 11 22 6 21 6 21 3 11 3 11 24 25 26 24 25 26 10 23 10 23 9 23 9 23 16 33 16 33 36 37 38 36 37 38 15 33 15 33 19 34 19 34 4 35 4 35 -149.9576 29.9947 29.3992 -150.6486 42.2906 161.1657 -79.4373 -137.0742 -18.1991 101.1979 -79.8501 41.946 160.7686 99.5147 -138.6892 -19.8666 179.9891 90.0005 -89.991 179.9865 0.0349 -0.0003 -179.9519 -179.979 0.0249 0.0081 -179.9881 90.1683 -90.0005 179.9713 0.8418 0.0191 -179.1105 -179.9708 0.8022 -0.0186 -179.2456 -0.0057 179.1402 179.9563 -0.8978 -179.9997 -0.0082 0.039 -179.9695 -9.4222 110.3984 -128.5436 170.5394 -69.64 51.418 -179.9996 -0.21 0.0087 179.7984 0.0047 -179.7874 179.2602 -0.5318 -0.0051 179.9363 179.9452 -0.1134 -179.8832 -60.2124 60.4332 0.165 119.8359 -119.5185 179.8331 -0.1085 0.0029 -179.9387 -179.8256 0.0752 0.0046 179.9054 -0.0102 179.9856 -179.9123 0.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 62602 LenC2= 10079 LenP2D= 32078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00761 0.00881 0.01018 0.01042 0.01113 0.01172 0.01475 0.01612 0.01647 0.01951 0.02033 0.02063 0.02087 0.02108 0.02130 0.02151 0.02160 0.02167 0.02177 0.02212 0.02229 0.02234 0.02287 0.02323 0.02582 0.06101 0.07167 0.07250 0.07291 0.07312 0.07325 0.07383 0.07533 0.07545 0.14543 0.15597 0.15719 0.15927 0.15995 0.15998 0.16000 0.16001 0.16002 0.16005 0.16006 0.16013 0.16023 0.16030 0.16080 0.16095 0.16261 0.16836 0.21045 0.21757 0.22377 0.23176 0.23465 0.23875 0.24065 0.24422 0.24738 0.25031 0.25058 0.25467 0.25988 0.27790 0.30321 0.33013 0.33269 0.33467 0.34072 0.34129 0.34151 0.34171 0.34199 0.34233 0.34243 0.34263 0.34273 0.34288 0.34408 0.34479 0.35175 0.35212 0.35283 0.35306 0.35641 0.35991 0.38337 0.38504 0.40048 0.41516 0.42771 0.42937 0.43544 0.43793 0.45709 0.46258 0.46785 0.47201 0.47395 0.47893 0.48323 0.49155 0.50663 0.59578 0.83522 RFO step: Lambda=-4.65708442D-08. 1 2 0.00044262 0.00000019 0.00000019 0.00000003 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 R39 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 2.52860 2.63273 2.77976 2.77854 2.50291 2.66555 2.67129 2.63243 2.67309 2.70918 2.71641 2.65648 2.71555 2.86657 2.06695 2.70049 2.63523 2.06614 2.06832 2.08592 2.08690 2.08697 2.09405 2.08041 2.09401 2.09419 2.09438 2.08034 2.63764 2.83737 2.69923 2.68943 2.06557 2.63130 2.06617 2.06087 2.08148 2.08873 2.08860 2.09892 2.09892 2.08535 2.01036 2.09092 2.10065 2.09161 1.99079 2.11499 2.11126 2.05694 2.07921 2.09817 2.10581 2.13167 2.09204 2.05948 2.03586 2.17031 2.07701 2.10187 2.10070 2.08061 2.11966 2.05505 2.10847 1.93800 1.93742 1.93731 1.89685 1.89666 1.85506 1.94938 1.90924 1.94935 1.88381 1.88604 1.88371 1.94784 1.94840 1.91056 1.88561 1.88452 1.88471 2.08193 2.01261 2.18864 2.19769 2.03470 2.05080 2.12328 2.08758 2.07233 2.10248 2.08428 2.09643 2.11627 1.99399 2.17292 1.92662 1.93128 1.93097 1.91305 1.91385 1.84647 3.14026 -0.00223 -0.00029 3.14040 1.05826 -3.14051 -1.05624 -2.08436 0.00006 2.08433 -1.05046 1.06173 -3.13566 2.09216 -2.07884 0.00696 -3.13982 3.14124 0.00070 -3.14096 0.00019 0.00050 -3.14153 3.14083 -0.00023 -0.00063 3.14149 0.00180 -3.14071 3.14027 -0.00137 -0.00045 3.14110 -3.13985 0.00065 0.00088 3.14137 -0.00045 3.14118 3.14137 -0.00019 -3.13966 0.00094 0.00170 -3.14088 0.00123 2.11339 -2.11063 -3.14014 -1.02797 1.03119 3.13999 -0.00095 -0.00053 -3.14148 -0.00039 3.14053 -3.14090 0.00002 -0.00006 3.14145 -3.14116 0.00035 3.13621 -1.02613 1.01457 -0.00586 2.11499 -2.12750 3.14041 -0.00110 -0.00026 3.14142 -3.14062 0.00058 0.00013 3.14133 0.00031 3.14131 -3.14089 0.00012 -0.00008 0.00003 0.00000 0.00000 0.00010 0.00002 0.00005 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 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 -0.00006 0.00000 -0.00002 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0.00001 0.00000 0.00002 -0.00009 -0.00007 -0.00002 -0.00004 0.00007 0.00005 0.00015 0.00011 0.00001 0.00013 -0.00003 0.00009 -0.00002 0.00016 0.00001 0.00019 0.00002 -0.00010 0.00009 -0.00003 -0.00006 0.00000 -0.00012 -0.00006 -0.00110 -0.00117 -0.00117 -0.00103 -0.00110 -0.00110 0.00005 0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00017 -0.00015 0.00004 0.00005 0.00002 0.00003 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00012 0.00002 0.00001 0.00000 0.00011 0.00005 0.00012 0.00003 -0.00001 0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00007 0.00005 0.00001 0.00003 -0.00004 -0.00008 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 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-0.00111 -0.00117 -0.00106 -0.00117 -0.00123 -0.00112 -0.00093 -0.00093 -0.00098 -0.00087 -0.00087 -0.00092 0.00016 -0.00008 -0.00014 0.00004 0.00011 -0.00009 -0.00002 -0.00005 -0.00007 0.00008 0.00006 0.00002 -0.00009 0.00018 0.00033 -0.00010 0.00005 -0.00026 -0.00009 0.00003 0.00019 0.00010 -0.00005 0.00017 0.00002 -0.00007 -0.00001 -0.00014 -0.00009 -0.00073 -0.00075 -0.00081 -0.00065 -0.00067 -0.00074 0.00000 0.00003 -0.00006 -0.00003 0.00005 0.00002 -0.00011 -0.00014 0.00003 0.00000 -0.00004 -0.00007 0.00055 0.00061 0.00057 0.00062 0.00068 0.00064 -0.00007 -0.00005 0.00003 0.00006 0.00006 0.00007 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 2.52842 2.63275 2.77975 2.77853 2.50307 2.66561 2.67143 2.63247 2.67306 2.70923 2.71644 2.65647 2.71557 2.86656 2.06693 2.70042 2.63523 2.06612 2.06832 2.08591 2.08691 2.08694 2.09403 2.08039 2.09403 2.09420 2.09438 2.08033 2.63762 2.83737 2.69919 2.68944 2.06557 2.63128 2.06618 2.06087 2.08148 2.08872 2.08860 2.09884 2.09901 2.08534 2.01035 2.09093 2.10070 2.09156 1.99075 2.11510 2.11121 2.05688 2.07920 2.09816 2.10582 2.13169 2.09203 2.05946 2.03580 2.17036 2.07702 2.10190 2.10070 2.08059 2.11967 2.05505 2.10846 1.93800 1.93741 1.93732 1.89684 1.89672 1.85501 1.94929 1.90924 1.94940 1.88380 1.88603 1.88377 1.94789 1.94840 1.91056 1.88558 1.88454 1.88467 2.08193 2.01253 2.18872 2.19763 2.03476 2.05080 2.12330 2.08749 2.07239 2.10249 2.08424 2.09645 2.11629 1.99396 2.17294 1.92667 1.93126 1.93095 1.91308 1.91382 1.84646 3.14015 -0.00205 -0.00035 3.14064 1.05716 3.14151 -1.05730 -2.08552 -0.00117 2.08320 -1.05139 1.06080 -3.13665 2.09129 -2.07970 0.00603 -3.13966 3.14116 0.00055 -3.14092 0.00030 0.00042 -3.14155 3.14078 -0.00030 -0.00055 3.14155 0.00182 -3.14079 3.14045 -0.00104 -0.00056 3.14114 -3.14011 0.00056 0.00090 3.14156 -0.00035 3.14113 3.14154 -0.00016 -3.13973 0.00093 0.00156 -3.14096 0.00050 2.11265 -2.11144 -3.14079 -1.02864 1.03046 3.13999 -0.00092 -0.00060 -3.14151 -0.00034 3.14056 -3.14101 -0.00012 -0.00003 3.14145 -3.14120 0.00028 3.13676 -1.02552 1.01514 -0.00523 2.11567 -2.12686 3.14034 -0.00114 -0.00023 3.14148 -3.14056 0.00065 0.00010 3.14131 0.00029 3.14132 -3.14092 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.002336 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.344130e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 4 6 13 14 5 9 15 19 16 8 10 8 9 12 21 11 11 22 23 24 25 26 27 28 29 30 31 32 17 20 17 18 33 19 34 35 36 37 38 1.3381 1.3932 1.471 1.4703 1.3245 1.4105 1.4136 1.393 1.4145 1.4336 1.4375 1.4057 1.437 1.5169 1.0938 1.429 1.3945 1.0934 1.0945 1.1038 1.1043 1.1044 1.1081 1.1009 1.1081 1.1082 1.1083 1.1009 1.3958 1.5015 1.4284 1.4232 1.0931 1.3924 1.0934 1.0906 1.1015 1.1053 1.1052 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 5 1 1 15 3 2 2 8 8 8 9 6 6 7 3 3 7 6 6 11 9 9 10 7 7 7 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 4 4 17 5 5 17 15 15 16 16 16 19 4 4 18 15 15 15 36 36 37 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 13 14 14 9 15 19 19 16 8 10 10 9 12 12 7 21 21 7 11 11 11 22 22 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 20 20 17 18 18 16 33 33 19 34 34 18 35 35 36 37 38 37 38 38 120.259 120.2594 119.4816 115.1851 119.8011 120.3584 119.8405 114.0638 121.1801 120.9661 117.8538 119.13 120.216 120.654 122.1358 119.8648 117.9994 116.6461 124.3498 119.0041 120.4285 120.3614 119.2101 121.4478 117.7457 120.8064 111.0391 111.0058 110.9999 108.6815 108.6704 106.2871 111.6911 109.3913 111.6895 107.9345 108.0624 107.9284 111.6028 111.6351 109.4672 108.0374 107.9752 107.9862 119.2858 115.3142 125.3999 125.9181 116.5795 117.5024 121.6548 119.6094 118.7358 120.4631 119.4205 120.1164 121.2535 114.2472 124.4993 110.3872 110.6544 110.6365 109.6098 109.6554 105.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 9 5 5 1 1 19 19 1 1 15 15 3 3 2 2 10 10 2 2 8 8 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 7 7 6 6 22 22 4 4 20 20 4 4 4 17 17 17 5 5 18 18 5 5 17 17 16 16 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 9 9 15 15 15 15 19 19 19 19 16 16 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 17 17 17 17 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 8 10 8 10 27 28 29 27 28 29 30 31 32 30 31 32 16 7 11 17 20 17 20 18 35 18 35 17 18 7 21 7 21 11 22 11 22 6 21 6 21 3 11 3 11 24 25 26 24 25 26 10 23 10 23 9 23 9 23 16 33 16 33 36 37 38 36 37 38 15 33 15 33 19 34 19 34 4 35 4 179.9238 -0.1276 -0.0169 179.9317 60.634 180.0623 -60.5181 -119.4249 0.0034 119.4231 -60.1871 60.8325 -179.6603 119.8717 -119.1086 0.3986 -179.8985 179.98 0.0398 -179.9637 0.0109 0.0289 -179.9964 179.9562 -0.0133 -0.0363 179.9941 0.1033 -179.9492 179.9241 -0.0783 -0.0261 179.9716 -179.9001 0.0372 0.0501 179.9875 -0.0259 179.9765 179.987 -0.0106 -179.8895 0.0541 0.0976 -179.9589 0.0702 121.0886 -120.9301 -179.9167 -58.8983 59.083 179.9082 -0.0545 -0.0306 -179.9934 -0.0223 179.9393 -179.9604 0.0012 -0.0034 179.9918 -179.9754 0.0199 179.6915 -58.793 58.1305 -0.3356 121.1799 -121.8966 179.9324 -0.0629 -0.0146 179.9901 -179.9444 0.0332 0.0077 179.9852 0.0177 179.984 -179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.550445 0.000000 6.007336 5.600523 0.000000 1.275382 10.282548 4.763177 0.000000 5.462153 6.141511 1.252876 4.186850 0.000000 10.148540 1.410534 4.190002 8.882990 4.764985 0.000000 8.181425 3.705407 2.430092 6.935711 3.046453 2.415979 0.000000 9.547832 2.429673 3.701758 8.292927 4.274338 1.394763 1.394913 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6.373612 3.938511 7.856252 6.565447 6.568531 8.561547 9.951776 8.563567 9.834073 9.842758 10.599463 4.337541 0.000000 2.522260 10.906223 5.738529 2.092279 4.613413 9.576648 8.156300 9.369056 6.921595 8.533896 7.181000 8.362827 11.352377 12.015628 3.376989 3.461161 3.876596 2.201899 1.090567 4.555076 10.295264 8.903930 6.436825 9.457088 7.996728 8.002219 11.078338 12.452762 11.081657 12.063147 12.074138 12.963515 4.969399 2.559158 0.000000 3.819341 10.374710 4.991235 3.396423 5.141172 9.025235 6.652248 8.043578 6.304660 8.750978 7.498727 5.812399 11.439816 10.892441 2.149398 4.119071 2.695792 4.866650 4.571508 1.101471 8.489305 9.649001 7.531790 6.594159 5.229795 5.239258 11.469230 12.408926 11.472023 10.644538 10.659020 11.989747 2.486530 5.947204 5.469158 0.000000 2.675974 11.510346 5.948445 2.749893 5.760536 10.135940 7.891288 9.288844 7.326962 9.682444 8.357422 7.230612 12.463673 12.152322 2.155665 4.505056 3.297274 4.789057 4.073983 1.105308 9.835185 10.483039 8.197646 8.081732 6.537279 6.782413 12.358268 13.475938 12.490133 11.883896 12.031844 13.235494 3.590150 5.856103 4.732327 1.803369 0.000000 2.666827 11.521193 5.954541 2.744843 5.764924 10.145772 7.899854 9.298551 7.334401 9.691148 8.364932 7.238605 12.474200 12.164090 2.155387 4.507518 3.300821 4.788399 4.070149 1.105240 9.845408 10.491731 8.204076 8.090731 6.778179 6.555729 12.495527 13.487064 12.372974 12.027519 11.911164 13.248537 3.596338 5.855490 4.726744 1.803818 1.763040 0.000000 1.1219645 0.1128461 0.1027998 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 62602 LenC2= 9930 LenP2D= 31519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.68D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -874.938259062507 -874.880677797332 0.057581265175 -874.373496135013 0.507181662319 -875.192011267364 -0.818515132351 -875.233982254928 -0.041970987564 -875.302968002555 -0.068985747626 -875.323313164501 -0.020345161946 -875.326331246240 -0.003018081739 -875.326795654236 -0.000464407996 -875.326839310797 -0.000043656561 -875.326709204972 0.000130105825 -875.326709312861 -0.000000107889 -875.326709719086 -0.000000406224 -875.326709804676 -0.000000085590 -875.326709859551 -0.000000054875 -875.326709874329 -0.000000014778 -875.326709874653 -0.000000000324 -875.326709874724 -0.000000000071 -875.326709874777 -0.000000000053 -875.326709875 19 8.725956890819e+02 -4.906907055136e+03 1.724638598237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34583153e+00 -3.95950209e-01 3.00578136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.063174357 -0.002007727 -0.008079179 -0.005231541 -0.000037116 -0.001414790 0.011145638 -0.006752595 -0.038083948 0.038605973 0.007339701 0.003868317 -0.016723138 0.004781244 0.037189156 0.038604623 0.000055851 0.005872243 0.004164258 -0.016860405 -0.002913171 -0.005939764 -0.007610545 -0.003848462 0.030220906 0.006359696 -0.006435568 -0.009656010 0.018547206 -0.000384637 0.002329231 0.008663808 0.000229629 -0.003106043 -0.007126437 -0.000650271 0.001556885 0.003057626 -0.002523527 0.000921971 -0.002568906 0.003036132 0.008414391 -0.026758567 0.004777477 -0.008437202 0.001509578 0.008550165 -0.004159033 -0.000778245 0.001440190 -0.011480048 0.014368352 -0.001311628 0.011085541 0.006034732 0.001482028 -0.003296370 -0.000485369 -0.000786119 0.002322791 -0.003698030 0.000891971 0.004994683 0.002976088 0.000281533 -0.004237347 0.004141140 -0.001514776 0.003831611 -0.002966935 0.001249864 -0.007140543 -0.002778229 0.004379331 -0.007440554 -0.001080927 -0.003495815 -0.004894657 0.003670421 0.003854921 0.004354583 -0.003581158 0.000696656 0.003415180 0.011971368 -0.003416296 0.002212726 -0.012155563 0.004444765 -0.003876357 -0.003523823 -0.004942726 0.004496035 0.003437067 0.000419823 -0.000187477 -0.004339113 0.000330711 0.002245089 0.004455282 -0.000260111 -0.004802035 0.004925161 -0.001549033 0.005468826 -0.001426377 0.000898156 -0.008601767 0.000453086 0.001412301 -0.008006696 -0.000211339 -0.003695314 0.063174357 0.011488618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.391562784512 -875.391604922154 -0.000042137643 -875.391604199641 0.000000722513 -875.391725694905 -0.000121495264 -875.391719693258 0.000006001647 -875.391726117380 -0.000006424123 -875.391726024996 0.000000092384 -875.391726265307 -0.000000240311 -875.391726269239 -0.000000003932 -875.391726271283 -0.000000002044 -875.391726271406 -0.000000000123 -875.391726271424 -0.000000000018 -875.391726271 12 8.711616048568e+02 -4.840970157017e+03 1.692925392766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735097 -14.116931 -14.044070 -14.021712 -14.019211 -9.958569 -9.955503 -9.944781 -9.944737 -9.942577 -9.938385 -9.921688 -9.920373 -9.918320 -9.914062 -9.906523 -9.904424 -9.902859 -9.893636 -9.886659 -0.991676 -0.922391 -0.885200 -0.814128 -0.781330 -0.738804 -0.727920 -0.704871 -0.688208 -0.675791 -0.648281 -0.638869 -0.618920 -0.597939 -0.579977 -0.549879 -0.525926 -0.504977 -0.480261 -0.469831 -0.462080 -0.447053 -0.430739 -0.428378 -0.415034 -0.405969 -0.399340 -0.395461 -0.382226 -0.380203 -0.378933 -0.377082 -0.372028 -0.362228 -0.356494 -0.354539 -0.350020 -0.349002 -0.341945 -0.331181 -0.324589 -0.322342 -0.303559 -0.292247 -0.289982 -0.245637 -0.239347 -0.222915 -0.192749 -0.189101 -0.168451 -0.164311 -0.108035 -0.046726 -0.041931 -0.032727 0.004427 0.055492 0.068006 0.082009 0.086400 0.086639 0.094873 0.098647 0.110192 0.113327 0.122157 0.124125 0.125984 0.127304 0.137454 0.142145 0.150103 0.154220 0.160824 0.165893 0.167718 0.169849 0.175503 0.176372 0.183593 0.185303 0.200380 0.204010 0.204700 0.216987 0.220991 0.235552 0.239901 0.247788 0.250791 0.257404 0.258661 0.261052 0.275663 0.277385 0.285611 0.294548 0.302879 0.306336 0.310375 0.316236 0.324619 0.334415 0.336144 0.338208 0.349356 0.353511 0.357197 0.358498 0.363855 0.365698 0.372488 0.376366 0.377537 0.384269 0.396972 0.403180 0.404682 0.407927 0.408695 0.424757 0.426059 0.432372 0.435087 0.444020 0.459834 0.461380 0.474997 0.493381 0.509211 0.517433 0.525756 0.547410 0.557456 0.591988 0.601902 0.608215 0.617696 0.619065 0.625853 0.641634 0.642223 0.643721 0.647136 0.666228 0.685554 0.693243 0.698788 0.730598 0.733603 0.743091 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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 H 1S 2S 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 1.13275 0.85896 0.97861 0.96859 0.80257 1.35713 1.12509 0.20000 0.48207 0.43819 1.15909 0.83119 0.80999 0.70697 0.94734 0.93483 1.20677 0.08014 0.04548 0.43104 1.15990 0.83003 0.89602 0.84048 0.96090 1.08398 0.81049 0.09454 0.12130 0.29071 1.15942 0.83078 0.86537 0.66956 0.95160 1.02552 1.02573 0.05184 0.09336 0.35720 1.15991 0.83003 0.89594 0.85215 0.93904 1.07582 0.83949 0.08750 0.16167 0.29142 1.17443 0.81405 0.76908 0.31729 0.83113 0.95108 0.77921 -0.08842 -0.16756 0.19007 1.17445 0.81383 0.76043 0.40558 0.92297 0.90695 0.72982 -0.17921 -0.15273 0.19427 1.17429 0.81401 0.74267 0.55998 0.91986 0.90609 0.81788 0.12744 0.20254 0.29595 1.17432 0.81393 0.75978 0.39852 0.84495 0.92485 0.83089 0.03945 0.03486 0.22948 1.17431 0.81408 0.74517 0.54698 0.92142 0.91232 0.80370 0.02773 0.10941 0.28401 1.17438 0.81398 0.75355 0.55921 0.93380 0.94278 0.73335 0.03467 0.14304 0.22130 1.17419 0.81428 0.72515 0.72422 0.93068 0.86960 0.93188 0.21945 0.17808 0.24140 1.17425 0.81438 0.73384 0.70681 0.91454 0.81791 0.95475 0.20237 0.10985 0.21546 1.17425 0.81439 0.73382 0.70662 0.89258 0.84008 0.95478 0.18723 0.12509 0.21517 1.17442 0.81402 0.76898 0.30747 0.91244 0.83801 0.80110 -0.05695 -0.11687 0.19976 1.17438 0.81406 0.77038 0.31527 0.86117 0.92433 0.79847 0.02129 -0.08499 0.22277 1.17432 0.81401 0.75014 0.56200 0.91777 0.95008 0.76538 0.06193 0.18157 0.22867 1.17437 0.81404 0.75388 0.55558 0.91734 0.94867 0.75755 -0.00943 0.12687 0.23580 1.17435 0.81417 0.76373 0.46168 0.94183 0.84577 0.81632 0.09454 0.10346 0.22103 1.17417 0.81434 0.72549 0.70698 0.92917 0.87187 0.93962 0.18355 0.17167 0.23678 0.51828 0.23739 0.51762 0.24289 0.50979 0.21844 0.51289 0.27670 0.50654 0.25247 0.50654 0.25249 0.51038 0.24900 0.51311 0.26714 0.51038 0.24892 0.51034 0.24912 0.51030 0.24928 0.51320 0.26574 0.50760 0.21712 0.50915 0.24066 0.50885 0.21384 0.50989 0.27241 0.50288 0.24106 0.50284 0.24092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.343949 -0.152837 -0.088371 -0.030368 -0.132964 0.429637 0.423638 -0.560706 -0.051033 -0.339134 -0.310045 -0.808946 -0.644172 -0.644008 0.357642 0.182857 -0.405887 -0.274672 -0.236871 -0.753638 0.244324 0.239481 0.271773 0.210417 0.240986 0.240964 0.240626 0.219758 0.240705 0.240536 0.240421 0.221060 0.275279 0.250184 0.277309 0.217705 0.256058 0.256241 0.00000 3.66547715e+00 -2.72085930e-01 5.29977822e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3167 -0.6916 0.1347 9.3433 -108.8012 -103.4417 -122.5459 4.2098 0.9327 0.8855 2.7950 8.1546 -10.9496 4.2098 0.9327 0.8855 539.4089 27.3982 -16.6176 -13.3295 -9.7885 4.5296 -15.6111 2.6593 -3.7718 0.2132 -11951.5469 -1308.3682 -160.7136 285.9629 -57.2494 20.4537 -21.2521 -98.1314 -26.8914 -1888.9483 -2022.8436 -267.4281 8.8095 -29.9265 32.6614 0 -875.3917263 9.611E-9 2.277E-5 2.0780342,6.0627498,-8.140784,3.1298877,0.6934194,0.6583475 C01 [X(C15H18N4O1)] 3.6654772 -0.2720859 0.0529978 @ 0.000083632 -0.000003306 0.000004362 0.000027696 0.000001678 -0.000003746 0.000035743 -0.000080933 -0.000009649 -0.000138588 0.000028741 -0.000009216 -0.000053042 0.000065792 -0.000002277 0.000023960 0.000001652 0.000030666 0.000007027 -0.000014535 0.000000453 -0.000029837 -0.000016666 -0.000014659 0.000020919 0.000033821 0.000012195 -0.000011920 0.000018642 -0.000000391 -0.000002943 -0.000025384 -0.000006626 0.000011212 -0.000002655 -0.000001334 0.000003558 0.000009295 -0.000004879 0.000007998 0.000010066 0.000003776 0.000047888 -0.000062648 0.000005835 -0.000020584 0.000002298 -0.000001464 0.000027289 0.000028717 -0.000007080 0.000002983 -0.000004104 0.000003546 0.000014033 0.000002326 0.000001192 -0.000005988 0.000002987 0.000004653 -0.000005939 0.000009352 0.000000736 -0.000002932 -0.000002767 0.000002620 -0.000004577 0.000004414 -0.000002636 0.000000897 0.000004228 0.000001579 -0.000005553 0.000001317 -0.000000951 -0.000000729 -0.000001821 0.000005750 -0.000008868 0.000002496 -0.000002434 -0.000005978 0.000000101 0.000005537 -0.000002379 0.000005171 -0.000002001 0.000003998 0.000002867 0.000001993 0.000000137 -0.000001007 0.000000682 -0.000003738 0.000004934 0.000000212 -0.000009818 -0.000009145 0.000000281 -0.000006270 -0.000000480 -0.000003277 -0.000002373 -0.000002454 -0.000002401 0.000000549 -0.000006383 0.000000977 -0.000002184 -0.000000162 -0.000007378 0.000004722 -0.000006448 -0.000004644 252.18669999999986 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000081808 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17787.inp" -scrdir="/scratch/" chk=000081808-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 000081808 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000026 0.028832 0.007078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.559775e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.4914280402 236 552 236 72 72 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.928082 0.000000 6.308827 5.670068 0.000000 1.338075 10.594512 4.993659 0.000000 5.586029 6.394254 1.324484 4.248404 0.000000 10.540095 1.393179 4.277130 9.207953 5.026196 0.000000 8.637123 3.755118 2.423372 7.350352 3.608653 2.485046 0.000000 9.996942 2.462598 3.711817 8.695141 4.759875 1.433635 1.405748 0.000000 7.689361 4.261335 1.410548 6.363526 2.309533 2.868159 1.437006 2.451086 0.000000 9.759721 2.463351 3.776179 8.422398 4.174172 1.437465 2.854136 2.459125 2.462961 0.000000 8.365482 3.732106 2.511279 7.028333 2.780563 2.457927 2.469523 2.814300 1.429039 1.394505 0.000000 8.389761 4.996119 2.843358 7.196288 4.167797 3.869088 1.516926 2.534466 2.566872 4.371048 3.867310 0.000000 12.633787 1.470986 6.553624 11.296299 7.047917 2.483973 4.968959 3.809295 5.163030 2.874295 4.268793 6.325577 0.000000 12.826260 1.470342 6.517747 11.510074 7.423687 2.483414 4.281941 2.876671 5.159345 3.810682 4.941147 5.189664 2.540586 0.000000 2.380918 9.856588 4.187361 1.413586 3.793458 8.464016 6.387908 7.776826 5.597739 7.864651 6.498271 6.028719 10.705338 10.641138 0.000000 4.174989 7.773281 2.298489 2.836918 1.414538 6.393057 4.721517 5.991313 3.585040 5.587821 4.194775 4.924656 8.460898 8.743701 2.465972 0.000000 3.644508 8.461206 2.793019 2.424197 2.532135 7.068825 5.014754 6.395113 4.203563 6.498326 5.147408 4.772498 9.325038 9.253304 1.395780 1.428369 0.000000 3.645892 8.725831 3.588366 2.427359 2.414105 7.384896 5.986817 7.173347 4.723580 6.387308 5.014918 6.319347 9.235732 9.815965 2.819059 1.423186 2.437861 0.000000 2.369618 10.076568 4.741671 1.393024 3.702206 8.720913 7.165031 8.418272 5.986891 7.765072 6.384715 7.302166 10.620818 11.125271 2.428662 2.444107 2.789520 1.392424 0.000000 2.727661 10.820320 5.239013 2.463267 5.105305 9.442504 7.179626 8.585182 6.624741 9.006946 7.685040 6.523464 11.786974 11.459497 1.501469 3.878607 2.575001 4.316409 3.760050 0.000000 10.754630 2.710532 4.570529 9.481660 5.715411 2.193936 2.148528 1.093786 3.433775 3.456582 3.908030 2.704751 4.176162 2.518369 8.466599 6.869015 7.115998 8.115139 9.311763 9.136341 0.000000 10.353468 2.718567 4.658884 9.026896 4.827483 2.202389 3.947393 3.458821 3.445610 1.093352 2.151324 5.464318 2.523630 4.183663 8.603900 6.228951 7.274908 6.841708 8.234074 9.826598 4.375467 0.000000 7.882346 4.628483 2.741487 6.563588 2.458599 3.456772 3.449303 3.908460 2.167125 2.169319 1.094509 4.731289 4.917873 5.926820 6.245291 3.809726 4.984747 4.353380 5.745649 7.559720 5.002070 2.488657 0.000000 9.399219 4.950920 3.933827 8.237005 5.256460 4.060158 2.172956 2.627151 3.483869 4.874189 4.642407 1.103823 6.377786 4.825037 7.023886 6.025732 5.814663 7.422819 8.391734 7.394333 2.328461 5.949793 5.601034 0.000000 7.883899 5.679053 2.810210 6.732392 4.067571 4.519944 2.172931 3.270709 2.876247 4.878971 4.220948 1.104340 6.964097 5.914176 5.531080 4.641547 4.344202 6.038654 6.928785 5.953590 3.481831 5.950695 4.965366 1.794130 0.000000 7.892289 5.678348 2.813946 6.740156 4.071067 4.519099 2.172886 3.269765 2.877396 4.878478 4.221297 1.104380 6.962984 5.913705 5.540026 4.647031 4.352564 6.043279 6.934677 5.964079 3.480408 5.950269 4.966238 1.794037 1.767287 0.000000 12.463332 2.143985 6.547903 11.133884 6.919923 2.821846 5.197785 4.178189 5.208918 2.865338 4.188394 6.603955 1.108125 3.282548 10.619962 8.323282 9.261821 9.009057 10.393918 11.755853 4.668937 2.321365 4.701202 6.755376 7.093420 7.312279 0.000000 13.711621 2.109773 7.580130 12.373639 8.126265 3.386732 5.840863 4.572345 6.177042 3.958838 5.351936 7.105765 1.100904 2.571492 11.750977 9.536883 10.364482 10.332530 11.716143 12.797301 4.721612 3.611568 6.018741 7.019823 7.769420 7.768224 1.786405 0.000000 12.467559 2.143949 6.548624 11.137556 6.921335 2.821038 5.196875 4.176919 5.208920 2.865472 4.188847 6.602660 1.108104 3.282504 10.623424 8.325508 9.264609 9.011525 10.397085 11.759763 4.667174 2.322702 4.702418 6.754002 7.312096 7.090818 1.793676 1.786318 0.000000 12.744343 2.142388 6.488297 11.446775 7.472768 2.816960 4.190099 2.862595 5.197420 4.176282 5.162816 4.918196 3.284433 1.108199 10.517327 8.738823 9.148069 9.869295 11.141316 11.259649 2.312230 4.673545 6.183436 4.453651 5.498847 5.778664 3.760279 3.347514 4.164676 0.000000 12.758092 2.142864 6.498592 11.459807 7.482423 2.821816 4.199903 2.871462 5.206385 4.180444 5.169371 4.928878 3.280195 1.108301 10.531062 8.749874 9.161032 9.879567 11.152715 11.274720 2.321798 4.675506 6.189668 4.464654 5.790040 5.508234 4.162589 3.340208 3.754705 1.793611 0.000000 13.860649 2.110142 7.554518 12.537733 8.402014 3.386924 5.366505 3.961070 6.174831 4.573475 5.816488 6.288569 2.572636 1.100868 11.702318 9.748380 10.310796 10.771320 12.101973 12.546080 3.606432 4.729521 6.737191 5.892338 7.002599 7.003702 3.342716 2.126909 3.346544 1.786897 1.787104 0.000000 4.532448 8.003929 2.505684 3.416034 2.789970 6.630060 4.371442 5.776819 3.843581 6.273720 5.012210 3.877997 9.001500 8.653339 2.156517 2.176290 1.093050 3.427779 3.882568 2.818917 6.381285 7.162517 5.085871 4.867702 3.419021 3.429067 9.014412 9.996068 9.016947 8.488104 8.501658 9.735558 0.000000 4.526567 8.508808 3.924657 3.414808 2.611970 7.231438 6.187714 7.235153 4.812933 6.082952 4.783055 6.759959 8.851107 9.707479 3.912411 2.179371 3.433525 1.093372 2.159190 5.409118 8.246182 6.373611 3.938511 7.856252 6.565446 6.568531 8.561547 9.951776 8.563567 9.834072 9.842758 10.599463 4.337541 0.000000 2.522260 10.906223 5.738529 2.092280 4.613413 9.576649 8.156300 9.369056 6.921596 8.533896 7.181001 8.362827 11.352378 12.015629 3.376990 3.461162 3.876597 2.201901 1.090568 4.555076 10.295265 8.903930 6.436826 9.457089 7.996728 8.002219 11.078339 12.452763 11.081658 12.063147 12.074139 12.963515 4.969399 2.559158 0.000000 3.819341 10.374711 4.991234 3.396423 5.141173 9.025235 6.652248 8.043578 6.304660 8.750978 7.498727 5.812399 11.439816 10.892442 2.149397 4.119070 2.695792 4.866649 4.571508 1.101471 8.489306 9.649001 7.531790 6.594159 5.229795 5.239258 11.469230 12.408927 11.472023 10.644538 10.659020 11.989747 2.486530 5.947204 5.469158 0.000000 2.675973 11.510345 5.948444 2.749892 5.760536 10.135939 7.891287 9.288843 7.326961 9.682444 8.357422 7.230611 12.463672 12.152322 2.155664 4.505056 3.297274 4.789056 4.073982 1.105308 9.835185 10.483038 8.197645 8.081732 6.537278 6.782413 12.358267 13.475938 12.490132 11.883895 12.031843 13.235493 3.590149 5.856102 4.732326 1.803368 0.000000 2.666826 11.521194 5.954541 2.744843 5.764924 10.145772 7.899854 9.298551 7.334402 9.691148 8.364932 7.238605 12.474201 12.164090 2.155387 4.507518 3.300821 4.788399 4.070149 1.105240 9.845408 10.491731 8.204076 8.090731 6.778180 6.555729 12.495528 13.487065 12.372975 12.027519 11.911164 13.248537 3.596338 5.855490 4.726744 1.803818 1.763039 0.000000 C15H18N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:12,20,13,14,10,11,18,19,8,17,7,15,16,6,9,5,3,2,4,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NN2NN2C3C3C3C3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;s6s7;s3s7;s6;s9s10;s7;s2;s2;s4;s5;s15s16;s16;s4s18;s15;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1219646 0.1128461 0.1027999 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= 62602 LenC2= 9930 LenP2D= 31519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.68D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -875.031610756900 -874.977354489937 0.054256266963 -873.597159102464 1.380195387473 -875.122948003074 -1.525788900609 -875.041237872685 0.081710130388 -875.323017365363 -0.281779492678 -875.377527724864 -0.054510359501 -875.377226058065 0.000301666800 -875.389376167829 -0.012150109765 -875.391339199584 -0.001963031755 -875.391387930146 -0.000048730562 -875.391523896909 -0.000135966763 -875.391547888034 -0.000023991125 -875.391553404648 -0.000005516615 -875.391555571478 -0.000002166829 -875.391731155975 -0.000175584497 -875.391731382300 -0.000000226325 -875.391730919009 0.000000463291 -875.391731435197 -0.000000516188 -875.391731500138 -0.000000064942 -875.391731501802 -0.000000001663 -875.391731502521 -0.000000000719 -875.391731502554 -0.000000000033 -875.391731502604 -0.000000000050 -875.391731503 24 8.711615928938e+02 -4.840970218107e+03 1.692925465670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729770. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.22D+03 8.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.08D+03 1.85D+01. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.02D+01 2.90D-01. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.38D-03 9.47D-03. 80 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.18D-07 6.06D-05. 13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.67D-11 1.29D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.25D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 628.373 -6.627 196.571 0.069 0.033 94.728 1904.713 -66.600 384.782 0.629 0.088 149.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.600S 2017-06-15T09:29:05.000+02:00 -18.73510 -14.11693 -14.04406 -14.02171 -14.01921 -9.95857 -9.95550 -9.94478 -9.94474 -9.94258 -9.93838 -9.92169 -9.92037 -9.91832 -9.91406 -9.90652 -9.90442 -9.90286 -9.89364 -9.88666 -0.99168 -0.92239 -0.88520 -0.81413 -0.78133 -0.73880 -0.72792 -0.70487 -0.68821 -0.67579 -0.64828 -0.63887 -0.61892 -0.59794 -0.57998 -0.54988 -0.52593 -0.50498 -0.48026 -0.46983 -0.46208 -0.44705 -0.43074 -0.42838 -0.41503 -0.40597 -0.39934 -0.39546 -0.38223 -0.38020 -0.37893 -0.37708 -0.37203 -0.36223 -0.35649 -0.35454 -0.35002 -0.34900 -0.34194 -0.33118 -0.32459 -0.32234 -0.30356 -0.29225 -0.28998 -0.24564 -0.23935 -0.22291 -0.19275 -0.18910 -0.16845 -0.16431 -0.10803 -0.04673 -0.04193 -0.03273 0.00443 0.05549 0.06801 0.08201 0.08640 0.08664 0.09488 0.09865 0.11019 0.11333 0.12216 0.12413 0.12599 0.12733 0.13745 0.14214 0.15010 0.15422 0.16082 0.16589 0.16772 0.16985 0.17550 0.17637 0.18360 0.18531 0.20038 0.20401 0.20470 0.21699 0.22099 0.23555 0.23990 0.24779 0.25079 0.25741 0.25866 0.26105 0.27567 0.27739 0.28561 0.29456 0.30288 0.30634 0.31038 0.31622 0.32463 0.33441 0.33615 0.33821 0.34936 0.35351 0.35720 0.35850 0.36386 0.36570 0.37249 0.37637 0.37753 0.38427 0.39697 0.40318 0.40468 0.40793 0.40870 0.42476 0.42606 0.43237 0.43509 0.44402 0.45983 0.46138 0.47500 0.49338 0.50921 0.51744 0.52576 0.54741 0.55746 0.59199 0.60190 0.60821 0.61769 0.61906 0.62585 0.64163 0.64223 0.64371 0.64713 0.66622 0.68555 0.69324 0.69877 0.73059 0.73360 0.74309 0.78366 0.82535 0.85017 0.85510 0.87059 0.89308 0.89771 0.90000 0.92123 0.94616 0.95492 0.97847 0.99124 1.01345 1.02081 1.03795 1.04155 1.04301 1.07147 1.07433 1.07586 1.07988 1.09280 1.09355 1.10339 1.11147 1.12135 1.12832 1.15629 1.17141 1.19149 1.25409 1.25567 1.29418 1.30355 1.32684 1.34712 1.36220 1.44453 1.44821 1.47968 1.55215 1.59569 1.67392 22.29838 22.31994 22.50680 22.51151 22.55579 22.55708 22.57172 22.59224 22.63770 22.64730 22.67102 22.68187 22.73610 22.74852 22.79600 31.41958 31.50201 31.54195 31.61470 41.54018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.343953 -0.152842 -0.088385 -0.030385 -0.132974 0.429615 0.423643 -0.560699 -0.050979 -0.339143 -0.310074 -0.808965 -0.644222 -0.643945 0.357641 0.182875 -0.405903 -0.274666 -0.236856 -0.753624 0.244333 0.239478 0.271772 0.210417 0.240990 0.240972 0.240644 0.219767 0.240714 0.240534 0.240407 0.221045 0.275280 0.250178 0.277307 0.217705 0.256055 0.256243 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 O N N N N C C C C C C C C C C C C C C C -0.343953 -0.152842 -0.088385 -0.030385 -0.132974 0.429615 0.423643 -0.316366 -0.050979 -0.099664 -0.038303 -0.116586 0.056903 0.058040 0.357641 0.182875 -0.130624 -0.024488 0.040450 -0.023621 0.00000 -3.66851654e+00 2.33446444e-01 3.09642281e-03 6.28372507e+02 -6.62687464e+00 1.96571311e+02 6.86578392e-02 3.31229541e-02 9.47284620e+01 -5.5461 -0.0004 0.0001 0.0008 6.5318 7.6062 19.6427 35.6685 51.3572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5776 35.4844 51.3485 65.0996 77.0330 112.9282 124.4435 144.3980 144.7566 156.7645 172.1287 192.8773 211.1585 217.5000 223.2987 223.5249 268.8651 314.7858 345.6116 363.8337 394.8234 401.0726 424.6221 448.9241 469.0606 482.4712 498.7842 540.5579 553.1322 573.2335 594.8660 599.4004 607.1325 688.3147 717.6895 743.5368 750.8583 774.9689 818.4206 825.6905 849.2537 856.1750 882.4749 918.2930 943.0212 952.8212 955.7363 981.3372 1005.3479 1014.5469 1044.9756 1048.3772 1056.4131 1085.3752 1104.0693 1105.6312 1112.1403 1148.7221 1154.4746 1199.9815 1216.4658 1228.8100 1237.3274 1256.1537 1277.1509 1287.2552 1290.9105 1310.5710 1360.9200 1385.4314 1397.8387 1400.5656 1409.4834 1431.8428 1440.4830 1442.2166 1455.9108 1460.1634 1461.5303 1465.4413 1477.9610 1478.3220 1480.2171 1497.3977 1499.2959 1519.6053 1537.1144 1546.8455 1624.4085 1626.7769 2950.8180 2957.6402 2988.5255 2991.3156 3019.9831 3023.4100 3066.9536 3074.8376 3087.5080 3102.2555 3112.1682 3114.2452 3150.3509 3157.0632 3170.9458 3171.0592 3174.7628 3211.5370 3.8459 4.6934 4.9845 2.5101 4.6738 1.0537 1.9065 1.6571 3.9136 1.4028 1.4995 2.3285 4.4589 2.8965 3.3126 3.1189 2.9857 3.1465 3.4607 5.8099 4.5463 5.2872 5.8560 3.0048 3.1056 4.3943 4.1509 4.0997 5.5940 3.2665 4.6858 2.7708 5.5870 5.7705 4.2130 5.8842 3.2353 4.8092 1.4637 1.4346 5.2128 1.5512 5.9729 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