Gaussian 09 GINC-KIMIK2022 CBGUSER 000296375 EM64L-G09RevD.01 17-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 296.1928999999998 0 1 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21550.inp" -scrdir="/scratch/" chk=000296375.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 000296375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 15 22 6 6 8 22 34 19 10 11 14 12 13 15 17 18 12 24 13 25 26 27 16 28 16 31 20 29 21 30 20 21 32 33 23 35 36 37 1.2138 1.2117 1.2202 1.2199 1.4256 1.4211 1.0228 1.4827 1.4079 1.4102 1.4614 1.4069 1.4145 1.5104 1.4013 1.401 1.3915 1.0924 1.39 1.092 1.097 1.0875 1.3464 1.1028 1.4744 1.089 1.3954 1.0917 1.396 1.093 1.403 1.4024 1.0956 1.0957 1.5016 1.0985 1.1048 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 22 3 3 4 10 10 11 5 5 12 15 15 17 7 7 12 7 7 13 8 8 10 8 8 11 7 7 16 1 1 9 14 14 15 9 9 20 9 9 21 6 6 20 17 17 19 18 18 19 2 2 5 22 22 22 35 35 36 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 34 34 4 19 19 11 14 14 12 13 13 17 18 18 12 24 24 13 25 25 10 26 26 11 27 27 16 28 28 9 16 16 15 31 31 20 29 29 21 30 30 20 21 21 19 32 32 19 33 33 5 23 23 35 36 37 36 37 37 126.151 115.6456 118.2034 124.8616 117.5443 117.5941 118.6179 122.3271 119.0548 122.6531 117.3956 119.9513 120.2453 119.0277 120.7178 121.1847 119.7352 119.0798 120.9991 119.7464 119.2544 119.614 120.3439 120.0421 119.6326 120.7463 119.6211 125.4603 115.5065 119.0328 120.4575 123.976 115.5639 120.7203 122.5914 116.6853 119.8647 120.2546 119.8791 119.905 119.9421 120.1491 119.2256 119.2923 121.4819 119.0369 121.0584 119.9047 118.9894 121.0238 119.9862 122.2686 124.264 113.4674 112.7511 109.6832 112.7311 106.6095 108.0975 106.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 22 22 34 34 8 8 34 34 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 17 17 18 18 15 15 18 18 15 15 17 17 7 7 24 24 7 7 25 25 7 7 28 28 1 1 9 9 9 9 29 29 9 9 30 30 6 6 21 21 6 6 20 20 2 2 2 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 8 8 8 8 22 22 22 22 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 13 12 13 2 23 2 23 20 21 20 21 12 24 12 24 13 25 13 25 16 28 16 28 10 26 10 26 11 27 11 27 1 16 1 16 20 29 20 29 21 30 21 30 8 26 8 26 8 27 8 27 15 31 15 31 14 31 14 31 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 35 36 37 35 36 37 -0.291 179.7608 179.7065 -0.2418 -0.0817 179.9401 179.9209 -0.0573 0.1356 -179.6887 -179.7615 0.4141 0.1513 -179.664 -179.9981 0.1867 -0.2409 179.8641 179.9035 0.0085 5.9528 -174.2915 -174.1972 5.5585 179.9458 -0.0794 -0.1072 179.8676 179.9691 0.0109 0.0193 -179.9389 -125.4945 55.0777 53.4116 -126.0161 179.1857 -0.3401 0.2982 -179.2275 -179.5783 -0.2805 -0.6775 178.6203 0.0203 -179.9546 179.8368 -0.1381 0.1571 -179.8842 -179.9474 0.0113 -179.7578 -0.4047 0.4944 179.8475 4.3704 -175.0195 -176.2244 4.3856 0.3136 -179.7462 179.8411 -0.2186 0.4316 -179.8526 -178.8647 0.8511 179.6197 -0.3213 -0.56 179.4991 -179.9939 0.2873 0.1858 -179.533 118.8011 0.1671 -118.454 -61.2212 -179.8552 61.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10296 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.08D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00588 0.00744 0.00853 0.01243 0.01352 0.01379 0.01411 0.01597 0.01672 0.01734 0.01793 0.01921 0.01963 0.02021 0.02029 0.02031 0.02043 0.02068 0.02078 0.02086 0.02095 0.02097 0.02102 0.02107 0.02110 0.02123 0.02129 0.02753 0.03763 0.04540 0.07164 0.07518 0.09698 0.15072 0.15499 0.15896 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16006 0.16011 0.16044 0.16135 0.16355 0.21753 0.21993 0.22017 0.22189 0.22745 0.22906 0.23259 0.23495 0.24114 0.24289 0.24719 0.24989 0.25000 0.25004 0.25092 0.25128 0.25657 0.29570 0.32070 0.33021 0.33084 0.33329 0.33419 0.33711 0.33848 0.33865 0.34165 0.34214 0.34471 0.34557 0.34594 0.34775 0.35049 0.35133 0.36444 0.37341 0.37963 0.40670 0.41295 0.41401 0.41861 0.42289 0.43802 0.43893 0.44127 0.45161 0.45532 0.45576 0.46722 0.46777 0.48146 0.54088 0.56532 0.72983 0.95350 0.96552 0.98772 RFO step: Lambda=-2.65911343D-08. 1 2 3 0.00160035 0.00000135 0.00000000 0.00000085 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.41472 2.38630 2.44060 2.43943 2.67755 2.65627 1.93432 2.80778 2.69733 2.69649 2.75836 2.69518 2.69030 2.86191 2.68696 2.68784 2.65055 2.06992 2.64934 2.07160 2.06169 2.07398 2.59847 2.07993 2.79261 2.06742 2.66079 2.06602 2.65430 2.06795 2.66661 2.67064 2.06530 2.06531 2.88650 2.08977 2.07688 2.08978 2.25012 2.01263 2.02043 2.16575 2.05880 2.05864 2.05012 2.16105 2.07201 2.14802 2.05299 2.08218 2.15984 2.04657 2.07672 2.12949 2.08994 2.06375 2.11757 2.07946 2.08616 2.08671 2.07846 2.11801 2.10031 2.09276 2.09012 2.23298 2.03556 2.01465 2.07292 2.12459 2.08566 2.09866 2.10717 2.07725 2.10788 2.10884 2.06639 2.11334 2.05345 2.11639 2.07402 2.07839 2.13077 2.07066 2.12775 2.08478 2.06700 2.13013 2.08606 2.15347 2.14799 1.98172 1.94332 1.89481 1.94316 1.89729 1.88714 1.89715 -0.00452 3.13730 3.13813 -0.00324 0.00080 -3.14086 3.14133 -0.00033 -0.00232 -3.14143 3.13982 0.00071 0.00029 -3.14088 -3.14125 0.00076 0.00007 3.14138 -3.14157 -0.00027 0.00111 -3.13980 -3.14043 0.00185 -3.14139 0.00045 -0.00003 -3.14138 -3.14142 -0.00003 0.00038 -3.14140 -3.01652 0.13064 0.11369 -3.02233 3.13162 0.00391 0.00160 -3.12612 -3.13608 0.00206 -0.00530 3.13283 -0.00031 3.14103 3.14087 -0.00098 -0.00041 3.14138 3.14147 0.00007 -3.13329 -0.00657 0.00762 3.13435 0.03061 -3.09637 -3.11672 0.03948 0.00363 -3.13680 3.13167 -0.00876 0.00360 -3.13841 -3.13441 0.00677 3.13871 -0.00401 -0.00545 3.13502 3.14088 -0.00031 0.00186 -3.13933 2.09130 0.00326 -2.08451 -1.05023 -3.13827 1.05715 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00005 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-0.00121 0.00001 -0.00023 -0.00003 -0.00027 -0.00002 0.00005 0.00002 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00006 0.00022 0.00003 0.00019 -0.00086 -0.00102 -0.00081 -0.00096 -0.00002 -0.00003 0.00022 0.00021 0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00005 0.00008 0.00009 -0.00005 -0.00006 -0.00009 -0.00009 0.00006 0.00009 0.00009 -0.00015 -0.00013 -0.00013 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00013 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00011 0.00006 0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00004 -0.00003 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-0.00010 -0.00014 -0.00229 -0.00244 -0.00204 -0.00219 0.00003 -0.00023 -0.00022 -0.00048 -0.00002 -0.00006 0.00022 0.00017 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00009 -0.00002 0.00002 -0.00008 0.00038 -0.00007 0.00040 -0.00076 -0.00121 -0.00060 -0.00105 0.00005 0.00005 0.00030 0.00031 -0.00004 -0.00002 0.00000 0.00002 0.00010 0.00009 0.00013 0.00013 -0.00010 -0.00012 -0.00014 -0.00015 -0.00001 0.00003 0.00004 -0.00020 -0.00016 -0.00016 2.41472 2.38630 2.44063 2.43946 2.67760 2.65622 1.93432 2.80758 2.69735 2.69647 2.75837 2.69517 2.69028 2.86195 2.68703 2.68777 2.65054 2.06991 2.64935 2.07160 2.06169 2.07398 2.59846 2.07993 2.79261 2.06741 2.66071 2.06600 2.65432 2.06794 2.66671 2.67064 2.06531 2.06532 2.88647 2.08977 2.07689 2.08978 2.25012 2.01259 2.02047 2.16563 2.05885 2.05870 2.05013 2.16104 2.07201 2.14803 2.05295 2.08220 2.15992 2.04654 2.07668 2.12949 2.08991 2.06378 2.11756 2.07945 2.08617 2.08670 2.07845 2.11804 2.10030 2.09276 2.09012 2.23301 2.03556 2.01461 2.07286 2.12450 2.08581 2.09861 2.10714 2.07734 2.10790 2.10881 2.06640 2.11334 2.05349 2.11635 2.07409 2.07844 2.13065 2.07071 2.12779 2.08469 2.06707 2.13011 2.08601 2.15347 2.14793 1.98178 1.94336 1.89477 1.94324 1.89726 1.88711 1.89713 -0.00456 3.13728 3.13801 -0.00333 0.00056 -3.14091 3.14117 -0.00030 -0.00176 -3.14091 3.14025 0.00110 0.00026 -3.14093 -3.14135 0.00065 0.00009 3.14146 -3.14148 -0.00011 0.00150 -3.13942 -3.14011 0.00215 -3.14128 0.00055 0.00006 -3.14129 -3.14155 -0.00019 0.00028 -3.14155 -3.01881 0.12820 0.11165 -3.02453 3.13165 0.00368 0.00138 -3.12660 -3.13609 0.00199 -0.00509 3.13300 -0.00034 3.14101 3.14085 -0.00098 -0.00036 3.14147 3.14145 0.00010 -3.13338 -0.00619 0.00755 3.13474 0.02985 -3.09758 -3.11732 0.03843 0.00368 -3.13675 3.13198 -0.00846 0.00356 -3.13843 -3.13440 0.00680 3.13880 -0.00392 -0.00531 3.13515 3.14079 -0.00042 0.00172 -3.13949 2.09129 0.00329 -2.08447 -1.05043 -3.13843 1.05700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.008919 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.909717e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 23 23 15 22 6 6 8 22 34 19 10 11 14 12 13 15 17 18 12 24 13 25 26 27 16 28 16 31 20 29 21 30 20 21 32 33 23 35 36 37 1.2778 1.2628 1.2915 1.2909 1.4169 1.4056 1.0236 1.4858 1.4274 1.4269 1.4597 1.4262 1.4236 1.5145 1.4219 1.4223 1.4026 1.0954 1.402 1.0962 1.091 1.0975 1.3751 1.1007 1.4778 1.094 1.408 1.0933 1.4046 1.0943 1.4111 1.4132 1.0929 1.0929 1.5275 1.1059 1.099 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 22 3 3 4 10 10 11 5 5 12 15 15 17 7 7 12 7 7 13 8 8 10 8 8 11 7 7 16 1 1 9 14 14 15 9 9 20 9 9 21 6 6 20 17 17 19 18 18 19 2 2 5 22 22 22 35 35 36 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 34 34 4 19 19 11 14 14 12 13 13 17 18 18 12 24 24 13 25 25 10 26 26 11 27 27 16 28 28 9 16 16 15 31 31 20 29 29 21 30 30 20 21 21 19 32 32 19 33 33 5 23 23 35 36 37 36 37 37 128.9226 115.3153 115.7621 124.0882 117.9606 117.9512 117.4632 123.8191 118.7177 123.0725 117.6276 119.2999 123.7498 117.2599 118.9872 122.0107 119.745 118.2443 121.3276 119.1443 119.528 119.5598 119.0872 121.353 120.3388 119.9061 119.7551 127.9405 116.6287 115.4308 118.7696 121.7302 119.4994 120.2446 120.7321 119.0179 120.7724 120.8276 118.3954 121.0852 117.6542 121.2603 118.8328 119.0829 122.0842 118.6398 121.9109 119.4493 118.4301 122.0473 119.5225 123.3848 123.0707 113.5444 111.3439 108.5645 111.335 108.7069 108.1251 108.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 22 22 34 34 8 8 34 34 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 17 17 18 18 15 15 18 18 15 15 17 17 7 7 24 24 7 7 25 25 7 7 28 28 1 1 9 9 9 9 29 29 9 9 30 30 6 6 21 21 6 6 20 20 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 8 8 8 8 22 22 22 22 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 12 13 12 13 2 23 2 23 20 21 20 21 12 24 12 24 13 25 13 25 16 28 16 28 10 26 10 26 11 27 11 27 1 16 1 16 20 29 20 29 21 30 21 30 8 26 8 26 8 27 8 27 15 31 15 31 14 31 14 31 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 35 36 37 35 36 -0.2591 179.7538 179.8014 -0.1856 0.0457 -179.9582 179.9849 -0.019 -0.1328 -179.9905 179.8982 0.0406 0.0167 -179.9594 -179.9801 0.0438 0.0042 179.9877 -179.9988 -0.0152 0.0636 -179.8972 -179.9332 0.106 -179.9885 0.0256 -0.0016 -179.9876 -179.9904 -0.0016 0.0221 -179.9891 -172.834 7.4853 6.5137 -173.167 179.4286 0.2239 0.0914 -179.1133 -179.6839 0.1178 -0.3039 179.4978 -0.018 179.9676 179.9584 -0.0559 -0.0235 179.9877 179.9931 0.0042 -179.5245 -0.3764 0.4366 179.5848 1.7539 -177.4088 -178.5752 2.2622 0.208 -179.7257 179.4317 -0.502 0.2063 -179.8174 -179.5882 0.388 179.8348 -0.2298 -0.312 179.6234 179.9593 -0.0176 0.1065 -179.8704 119.8224 0.1867 -119.4336 -60.1737 -179.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.345935 0.000000 7.193840 12.218051 0.000000 7.003272 12.952561 2.163075 0.000000 8.542458 2.307932 12.727977 13.332906 0.000000 6.458559 12.109039 1.220221 1.219927 12.496686 0.000000 4.306334 5.218189 9.340457 9.700608 4.240321 8.920729 0.000000 7.120125 2.911758 11.503372 12.046997 1.425552 11.222047 2.815789 0.000000 2.369223 9.275115 4.940592 4.942222 9.049730 4.256925 5.020261 7.658718 0.000000 5.213371 4.133995 9.135394 9.628348 3.742826 8.814097 1.407870 2.418788 5.343919 0.000000 5.123656 5.266176 10.679805 11.024712 3.704765 10.253392 1.410229 2.424322 6.235449 2.423374 0.000000 6.566416 2.798263 10.279347 10.856255 2.485144 10.026854 2.438675 1.406927 6.715382 1.391493 2.804241 0.000000 6.492846 4.307948 11.682186 12.119934 2.426671 11.320995 2.437222 1.414517 7.448120 2.800802 1.390020 2.442845 0.000000 2.845750 6.586156 8.401959 8.622020 5.700781 7.887872 1.461426 4.276875 3.776476 2.513637 2.475135 3.788104 3.760063 0.000000 1.213822 8.575907 6.425376 6.421772 8.031590 5.767197 3.837757 6.610487 1.510375 4.471167 4.918730 5.859885 6.208832 2.452520 0.000000 2.376470 7.103747 7.074009 7.298642 6.603215 6.551470 2.496294 5.191118 2.525289 2.999163 3.739230 4.388640 4.926082 1.346375 1.474426 0.000000 3.471114 9.190426 4.129702 4.726160 9.171095 3.766150 5.404573 7.836009 1.401325 5.509269 6.668681 6.801078 7.775319 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3.455592 1.097502 4.650495 7.106801 5.943975 8.899228 9.608470 11.195059 10.289571 10.911414 4.047958 4.800549 5.007728 2.486936 4.351657 0.000000 2.441162 7.544583 9.076237 9.101220 6.267109 8.411636 2.186826 4.890238 4.114526 3.500876 2.652135 4.662043 4.052695 1.100654 2.607423 2.098100 4.966954 5.011005 6.925978 6.346934 6.379907 7.411818 8.716676 3.877197 2.377972 5.635589 4.724518 0.000000 4.097117 8.321302 4.818994 5.763194 8.402047 4.646701 4.837371 7.112812 2.193233 4.673354 6.235804 5.927187 7.229555 4.035502 2.841650 2.719749 1.093289 3.449879 3.409279 2.154519 3.930031 8.906254 10.432056 3.790249 6.683700 6.177552 8.270886 4.793033 0.000000 2.396575 11.450487 5.786657 4.866278 10.734694 4.678021 6.464495 9.318389 2.159955 7.214874 7.393816 8.612677 8.761414 5.021901 2.650853 4.118685 3.429041 1.094310 3.426694 3.925560 2.183038 11.661521 13.103889 6.851579 7.172831 9.285411 9.520860 4.813349 4.339684 0.000000 3.370312 6.889616 6.771948 7.447756 6.612253 6.451793 2.839432 5.260932 2.778191 2.853259 4.240111 4.214810 5.256908 2.150627 2.224694 1.094032 2.681549 4.180769 5.073106 4.031258 5.159039 7.285102 8.793246 2.214907 4.731254 4.700598 6.286214 3.087783 2.019392 4.685590 0.000000 5.851398 10.419687 2.424658 3.969467 10.773326 2.687862 7.340554 9.535718 3.461441 7.102615 8.738209 8.277191 9.725250 6.478667 4.777036 5.118984 2.191777 3.924263 2.168447 1.092912 3.450181 11.144655 12.666775 6.136755 9.150909 8.369442 10.773201 7.124820 2.505906 5.018243 4.509624 0.000000 4.853625 13.080294 3.978340 2.435879 12.708246 2.696490 8.534142 11.308567 3.462813 9.009229 9.634926 10.398959 10.947374 7.168774 4.697688 6.010463 3.929448 2.190086 2.171160 3.450373 1.092917 13.477353 14.973736 8.404782 9.552633 10.892298 11.797138 7.175998 5.022387 2.552410 6.205499 4.333837 0.000000 8.960010 3.222516 13.984518 14.764636 1.023599 13.768240 4.778007 2.072604 9.876361 4.516987 3.935788 3.380585 2.537119 6.200873 8.649690 7.297700 9.995394 11.132611 12.393484 11.312349 12.334484 2.067435 2.506776 5.481116 4.620821 3.745260 2.302318 6.578239 9.183436 11.216978 7.322980 11.601521 13.303009 0.000000 11.199039 3.181842 15.572444 16.567014 2.758355 15.499197 6.946365 4.124133 11.864004 6.349627 6.312651 5.009001 4.957876 8.394010 10.760698 9.344660 11.800538 13.172973 14.201997 13.028085 14.290510 2.187621 1.105859 7.110921 7.060290 4.849278 4.771672 8.893847 10.899161 13.353513 9.177963 13.170963 15.294844 2.556606 0.000000 11.743712 2.566491 15.395680 16.601077 3.373300 15.460835 7.453039 4.669250 12.105257 6.583071 7.080742 5.180618 5.801484 8.900140 11.147405 9.681529 11.845400 13.478984 14.245172 12.980134 14.496147 2.147087 1.099037 7.154798 7.965206 4.688762 5.849344 9.551945 10.858589 13.787382 9.341434 12.984377 15.544341 3.576152 1.791764 0.000000 11.208469 3.179723 15.539952 16.572749 2.761116 15.487290 6.947751 4.126140 11.861388 6.351385 6.313870 5.011034 4.959381 8.395180 10.763351 9.345652 11.768168 13.192647 14.192673 12.994391 14.305607 2.187513 1.105864 7.112873 7.061260 4.851429 4.772997 8.895162 10.840632 13.391759 9.180105 13.116686 15.323668 2.561280 1.790740 1.791676 0.000000 0.7022328 0.0657385 0.0601652 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10111 LenP2D= 32001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 234 234 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.63898748291 -1063.97714695760 0.661840525315 -1062.64614670641 1.331000251187 -1064.98028017900 -2.334133472596 -1065.11795612815 -0.137675949147 -1065.15569666035 -0.037740532195 -1065.16695468880 -0.011258028457 -1065.16818347022 -0.001228781413 -1065.16860902667 -0.000425556456 -1065.16872451185 -0.000115485178 -1065.16877385704 -0.000049345192 -1065.16878508651 -0.000011229466 -1065.16879232257 -0.000007236062 -1065.16885470756 -0.000062384993 -1065.16885470953 -0.000000001962 -1065.16885515021 -0.000000440686 -1065.16885558313 -0.000000432918 -1065.16885562513 -0.000000042005 -1065.16885562861 -0.000000003478 -1065.16885562879 -0.000000000176 -1065.16885562906 -0.000000000266 -1065.16885562908 -0.000000000024 -1065.16885563 22 1.061522538614e+03 -5.736904660534e+03 1.984766285774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04867100e+00 -8.37855977e-01 -1.47189172e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009170680 -0.082926627 -0.002024359 -0.042713049 0.057467726 0.013757989 -0.003484014 0.069323050 -0.066841670 -0.065548175 -0.019259372 0.067982809 -0.005684474 0.002948200 0.000943812 0.057108069 -0.041211050 -0.001019353 -0.013544880 -0.007822777 -0.000612008 0.021639711 -0.000221029 -0.001064120 0.011187536 -0.007389410 0.001261712 -0.002932239 0.005079839 0.000618827 0.000950379 -0.008311254 -0.001116218 -0.005989687 0.018437689 0.004198144 0.002308313 0.000677459 -0.000020202 0.026644552 -0.010687018 -0.001299206 0.005263710 0.072882101 0.002788118 -0.019479859 0.007565612 -0.000779420 0.004408120 0.004519572 -0.003806129 -0.003799589 -0.006629585 0.004990974 0.006918507 -0.004647264 -0.000546455 -0.004702447 0.011204907 -0.008840132 -0.011207796 -0.000603358 0.008899827 0.032826539 -0.059638391 -0.013877409 0.016593899 0.010951638 0.001739522 -0.000073856 0.001673097 0.000717231 -0.001442418 -0.002763378 -0.000515093 0.000760380 -0.005777011 -0.001183412 0.005757521 -0.002846588 -0.000872652 -0.004034600 0.002133008 -0.000381620 0.001838028 0.000382344 -0.001360040 0.000785787 -0.000898312 0.000162073 0.000896075 0.003954879 -0.000103371 -0.001195762 -0.000807694 0.001342652 0.000474650 0.001478893 -0.001398000 0.001187646 0.001719653 0.000322058 0.000511941 -0.004892966 0.002532539 -0.003297837 -0.001658671 -0.000242728 0.000239998 -0.003407911 -0.004354689 0.082926627 0.021214557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.19836552630 -1065.19840123984 -0.000035713540 -1065.19840123434 0.000000005506 -1065.19840122977 0.000000004566 -1065.19840138999 -0.000000160217 -1065.19840143909 -0.000000049103 -1065.19840144109 -0.000000001994 -1065.19840144108 0.000000000007 -1065.19840144111 -0.000000000031 -1065.19840144 9 1.060187886602e+03 -5.681270657674e+03 1.957767523521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.803848 -18.803639 -18.763373 -18.755547 -14.214244 -14.069695 -10.033266 -9.996852 -9.984729 -9.983400 -9.948030 -9.944905 -9.943959 -9.942486 -9.939138 -9.936560 -9.935966 -9.934744 -9.934327 -9.931994 -9.924764 -9.924739 -9.922560 -1.112859 -0.977175 -0.957587 -0.948803 -0.890318 -0.823161 -0.803763 -0.753727 -0.745675 -0.714146 -0.709655 -0.704791 -0.681144 -0.659455 -0.614356 -0.595037 -0.583204 -0.571544 -0.544002 -0.539154 -0.515111 -0.510172 -0.491496 -0.472210 -0.471764 -0.459946 -0.452832 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97500 0.86870 1.33990 1.04660 0.97553 0.46739 0.21772 0.36126 1.13253 0.85918 0.97476 0.86312 1.25303 1.11529 1.00798 0.37490 0.28394 0.38133 1.13276 0.85882 0.99176 0.93029 1.37436 0.87875 1.03190 0.45302 0.18993 0.36351 1.13277 0.85882 0.99199 0.93098 1.03079 1.21472 1.03886 0.26697 0.36976 0.36683 1.15916 0.83110 0.82528 0.74747 0.97242 0.98549 1.15931 0.14883 0.12640 0.48180 1.15967 0.83046 0.89533 0.64587 0.99116 0.95667 0.95912 0.14677 0.08460 0.30298 1.17434 0.81394 0.75499 0.42537 0.91206 0.91465 0.78588 -0.13757 -0.37507 0.21376 1.17442 0.81406 0.76820 0.31745 0.82777 0.94355 0.78960 -0.11690 -0.19098 0.19263 1.17442 0.81378 0.75816 0.49153 0.91710 0.91051 0.75529 -0.10038 -0.24163 0.20504 1.17439 0.81394 0.75165 0.58558 0.93898 0.92530 0.74261 0.12815 0.08120 0.23710 1.17441 0.81399 0.75490 0.55853 0.91985 0.94156 0.74257 0.07591 0.16204 0.23771 1.17435 0.81400 0.74986 0.56950 0.90175 0.96358 0.76101 0.01593 0.17413 0.23246 1.17432 0.81407 0.74398 0.57427 0.93595 0.90229 0.79429 0.18896 0.07322 0.26091 1.17445 0.81384 0.76071 0.57776 0.92626 0.96640 0.69191 -0.01645 0.17889 0.20604 1.17458 0.81374 0.78599 0.37086 0.93321 0.85540 0.69306 0.03911 0.04862 0.18572 1.17433 0.81392 0.74742 0.55006 0.90857 0.93211 0.78780 0.02539 0.10016 0.27141 1.17438 0.81397 0.75185 0.57603 0.94118 0.91505 0.75538 0.11881 0.04137 0.22855 1.17439 0.81399 0.75441 0.57699 0.90759 0.96388 0.73569 0.01217 0.18221 0.21152 1.17442 0.81395 0.77082 0.37032 0.81363 0.91424 0.83657 -0.09984 -0.18012 0.20682 1.17437 0.81400 0.75309 0.57146 0.90601 0.95931 0.75071 0.06612 0.17217 0.21283 1.17438 0.81400 0.75357 0.58055 0.96753 0.90252 0.74533 0.15438 0.06468 0.21146 1.17459 0.81418 0.79533 0.24703 0.91345 0.82517 0.72612 0.04688 0.07694 0.16152 1.17418 0.81430 0.72466 0.72827 0.85845 0.95644 0.92700 0.14123 0.27208 0.20057 0.51672 0.25438 0.51459 0.24273 0.50431 0.18348 0.51473 0.26052 0.50903 0.21810 0.51674 0.25093 0.50697 0.20114 0.51862 0.27140 0.50640 0.20639 0.50633 0.20503 0.49690 0.18794 0.50441 0.25536 0.50433 0.22213 0.50438 0.25514 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.243797 -0.246058 -0.205095 -0.202484 -0.437263 0.027357 0.517644 0.480201 0.316195 -0.378904 -0.381468 -0.356566 -0.462264 -0.279823 0.099704 -0.311164 -0.316570 -0.332843 0.379187 -0.380075 -0.368389 0.218793 -0.797183 0.228899 0.242682 0.312219 0.224753 0.272864 0.232328 0.291882 0.209983 0.287215 0.288640 0.315164 0.240222 0.273540 0.240473 0.00000 4.13980957e+00 -9.16411965e-01 1.09542086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5223 -2.3293 0.2784 10.7807 -127.1956 -145.5847 -136.5992 -6.0225 -0.1732 0.1127 9.2643 -9.1249 -0.1394 -6.0225 -0.1732 0.1127 870.0346 -30.2136 -8.5209 8.1226 -216.8987 29.5806 -18.1574 3.4233 1.1656 -4.8003 -18750.3620 -2018.9298 -174.2224 521.2183 -203.0091 -272.8021 85.8034 -154.6373 82.0254 -3893.7405 -3230.7078 -348.1876 61.3169 -66.2797 -44.5097 0 -1065.1984014 8.316E-9 1.99E-5 6.887755,-6.7841184,-0.1036366,-4.4775908,-0.1287589,0.0837742 C01 [X(C17H14N2O4)] 4.1398096 -0.916412 0.1095421 @ 0.000001729 0.000006488 -0.000007711 0.000006472 -0.000002519 -0.000005498 -0.000013767 0.000008171 -0.000005818 -0.000016185 0.000008181 -0.000005851 0.000028858 0.000015635 -0.000008355 0.000079927 -0.000035136 0.000032209 0.000013386 -0.000013495 -0.000005798 -0.000028676 -0.000007481 0.000000674 -0.000017556 -0.000035697 -0.000000227 0.000005575 0.000011447 0.000006779 -0.000012202 0.000001440 -0.000004323 -0.000004188 -0.000001055 -0.000000783 0.000012084 0.000004798 -0.000001674 -0.000013924 0.000002261 -0.000002816 -0.000005571 0.000000583 0.000004383 0.000014549 -0.000004253 0.000001050 -0.000039668 0.000050376 -0.000005484 0.000027548 0.000003807 0.000000143 -0.000115682 0.000028072 -0.000004184 0.000078927 -0.000020583 0.000006640 0.000028220 0.000009233 -0.000009823 0.000001730 -0.000013551 0.000031933 -0.000024123 -0.000005734 -0.000008003 -0.000001778 -0.000003172 0.000002822 -0.000001138 -0.000001525 -0.000007876 0.000002800 -0.000001518 0.000003229 -0.000001018 -0.000002591 -0.000008285 0.000000279 0.000000856 -0.000002292 0.000000207 -0.000004102 0.000008473 -0.000007401 0.000000967 -0.000006338 0.000002840 -0.000001741 -0.000007915 -0.000007773 0.000004302 0.000003505 -0.000003789 0.000001443 0.000001671 -0.000006075 -0.000003911 -0.000003186 0.000004796 -0.000002946 0.000001416 0.000002867 0.000002741 0.000004022 0.000007720 0.000000209 0.000003293 296.1928999999998 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296375 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22364.inp" -scrdir="/scratch/" chk=000296375-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 000296375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000024 0.074823 0.018106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.1167890165 258 608 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.544835 0.000000 7.357880 12.829647 0.000000 6.968595 14.057420 2.281060 0.000000 8.561253 2.350285 13.173391 14.055829 0.000000 6.479246 12.905812 1.291513 1.290890 13.019123 0.000000 4.299238 5.363621 9.595589 10.105716 4.278668 9.199289 0.000000 7.152218 2.991070 11.913713 12.707799 1.416899 11.699784 2.862989 0.000000 2.406072 9.667230 5.032551 5.035297 9.258245 4.297715 5.131281 7.863532 0.000000 5.291513 4.263222 9.471666 10.293473 3.762391 9.264509 1.427365 2.444424 5.554204 0.000000 5.069706 5.380554 10.959532 11.352335 3.722292 10.503736 1.426923 2.451244 6.326738 2.439689 0.000000 6.640258 2.910986 10.678375 11.617697 2.499449 10.552555 2.475310 1.426226 6.946999 1.402612 2.829965 0.000000 6.459709 4.392824 12.025792 12.570669 2.430056 11.661852 2.466148 1.423644 7.580505 2.814966 1.401971 2.459308 0.000000 2.844428 6.741023 8.587828 8.875430 5.736439 8.058102 1.459660 4.321791 3.844858 2.546994 2.483604 3.830092 3.781880 0.000000 1.277817 8.820076 6.529822 6.502506 8.120998 5.810328 3.872408 6.706059 1.514459 4.573785 4.941620 5.971343 6.255972 2.474199 0.000000 2.408921 7.342385 7.215027 7.571578 6.710759 6.710181 2.547447 5.304241 2.584865 3.101192 3.794816 4.501810 5.004151 1.375052 1.477785 0.000000 3.715240 9.324879 4.180873 4.805481 9.264698 3.780528 5.446960 7.930307 1.421878 5.504949 6.788027 6.823249 7.899876 4.410444 2.589983 3.038141 0.000000 2.787951 11.061762 4.802556 4.183064 10.563426 3.779268 6.357417 9.156220 1.422341 6.907076 7.445542 8.306942 8.760438 4.980166 2.507966 3.854264 2.450501 0.000000 5.028325 11.710957 2.382244 2.381608 11.678272 1.485811 7.765699 10.333599 2.811908 7.916033 9.047433 9.240630 10.231574 6.589602 4.324691 5.253379 2.424546 2.420795 0.000000 4.863815 10.430052 2.773513 3.650790 10.544758 2.494213 6.835101 9.241178 2.460265 6.800694 8.189196 8.071304 9.277794 5.817827 3.872736 4.444910 1.408032 2.831763 1.411110 0.000000 4.191294 12.018596 3.655600 2.779432 11.709272 2.499243 7.584656 10.318784 2.461492 7.985666 8.744249 9.367369 10.024427 6.262620 3.817153 5.041541 2.836915 1.404597 1.413243 2.471240 0.000000 9.597882 1.262774 13.562270 14.638301 1.405638 13.535600 5.305958 2.546763 10.026819 4.478317 4.987690 3.079989 3.782629 6.753960 9.022482 7.564249 9.852798 11.384920 12.267317 11.047786 12.442374 0.000000 10.981943 2.456179 15.085024 16.163234 2.454450 15.062896 6.684303 3.835112 11.520087 5.965924 6.171964 4.579208 4.842842 8.143342 10.471943 9.027898 11.374987 12.865427 13.791027 12.574772 13.946126 1.527472 0.000000 5.207313 4.678044 8.531294 9.497625 4.644008 8.412952 2.188280 3.428226 4.992645 1.095353 3.439008 2.149704 3.910227 2.795493 4.272604 2.827222 4.713007 6.394326 7.125188 5.929810 7.346661 5.142740 6.666135 0.000000 4.785888 6.416944 11.261605 11.439989 4.592887 10.690410 2.182080 3.441840 6.416622 3.435923 1.096241 3.926205 2.163836 2.681647 4.939074 4.055959 7.087166 7.383739 9.210597 8.494018 8.742795 5.927013 7.000695 4.351140 0.000000 7.457956 2.189326 10.785370 11.915765 2.739811 10.788244 3.467587 2.176530 7.478496 2.179452 3.920870 1.091001 3.443506 4.723218 6.665857 5.189768 7.158630 8.874984 9.557005 8.304052 9.832262 2.781324 4.301087 2.488849 5.017093 0.000000 7.165210 4.904561 13.049594 13.511917 2.645408 12.641869 3.456092 2.188444 8.491507 3.912464 2.167324 3.455592 1.097501 4.650495 7.106801 5.943975 8.899228 9.608470 11.195059 10.289571 10.911414 4.047957 4.800549 5.007727 2.486936 4.351656 0.000000 2.441162 7.544583 9.076238 9.101220 6.267109 8.411637 2.186826 4.890238 4.114526 3.500877 2.652136 4.662044 4.052695 1.100654 2.607422 2.098101 4.966954 5.011005 6.925978 6.346934 6.379907 7.411819 8.716677 3.877198 2.377972 5.635589 4.724518 0.000000 4.097117 8.321302 4.818995 5.763194 8.402047 4.646702 4.837370 7.112812 2.193233 4.673353 6.235804 5.927186 7.229555 4.035501 2.841650 2.719749 1.093289 3.449878 3.409279 2.154520 3.930031 8.906254 10.432056 3.790249 6.683700 6.177551 8.270885 4.793032 0.000000 2.396576 11.450487 5.786657 4.866278 10.734694 4.678021 6.464495 9.318389 2.159955 7.214874 7.393816 8.612677 8.761414 5.021901 2.650853 4.118685 3.429041 1.094310 3.426694 3.925560 2.183038 11.661521 13.103889 6.851579 7.172832 9.285411 9.520860 4.813349 4.339684 0.000000 3.370312 6.889616 6.771948 7.447756 6.612254 6.451793 2.839432 5.260933 2.778190 2.853259 4.240112 4.214810 5.256909 2.150627 2.224695 1.094032 2.681549 4.180769 5.073106 4.031258 5.159039 7.285102 8.793246 2.214908 4.731255 4.700598 6.286214 3.087783 2.019391 4.685590 0.000000 5.851398 10.419687 2.424658 3.969467 10.773326 2.687862 7.340554 9.535718 3.461441 7.102614 8.738209 8.277191 9.725250 6.478666 4.777036 5.118984 2.191776 3.924262 2.168447 1.092912 3.450180 11.144655 12.666775 6.136755 9.150909 8.369441 10.773201 7.124820 2.505906 5.018243 4.509624 0.000000 4.853625 13.080294 3.978341 2.435878 12.708246 2.696489 8.534141 11.308567 3.462813 9.009228 9.634927 10.398958 10.947374 7.168774 4.697687 6.010462 3.929447 2.190085 2.171160 3.450372 1.092917 13.477353 14.973736 8.404781 9.552633 10.892298 11.797138 7.175998 5.022387 2.552410 6.205498 4.333836 0.000000 8.960009 3.222516 13.984519 14.764636 1.023599 13.768240 4.778007 2.072603 9.876361 4.516988 3.935788 3.380586 2.537118 6.200873 8.649690 7.297700 9.995394 11.132611 12.393484 11.312349 12.334484 2.067435 2.506777 5.481116 4.620820 3.745260 2.302318 6.578239 9.183436 11.216978 7.322981 11.601521 13.303008 0.000000 11.199039 3.181842 15.572444 16.567014 2.758355 15.499197 6.946365 4.124133 11.864004 6.349627 6.312651 5.009001 4.957876 8.394010 10.760698 9.344660 11.800539 13.172973 14.201997 13.028085 14.290510 2.187621 1.105859 7.110921 7.060290 4.849278 4.771672 8.893848 10.899161 13.353513 9.177963 13.170963 15.294844 2.556606 0.000000 11.743712 2.566491 15.395680 16.601077 3.373300 15.460835 7.453039 4.669250 12.105256 6.583071 7.080742 5.180618 5.801484 8.900140 11.147405 9.681529 11.845400 13.478983 14.245172 12.980134 14.496147 2.147087 1.099036 7.154798 7.965206 4.688762 5.849344 9.551945 10.858588 13.787382 9.341435 12.984376 15.544340 3.576152 1.791764 0.000000 11.208469 3.179723 15.539953 16.572749 2.761115 15.487291 6.947751 4.126140 11.861388 6.351386 6.313870 5.011034 4.959381 8.395180 10.763352 9.345653 11.768168 13.192647 14.192673 12.994391 14.305608 2.187513 1.105864 7.112873 7.061260 4.851429 4.772997 8.895162 10.840632 13.391760 9.180105 13.116686 15.323668 2.561280 1.790739 1.791676 0.000000 C17H14N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:23,10,11,14,17,18,12,13,20,21,16,22,7,9,8,19,15,5,6,2,1,3,4/E:(2,3)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:37O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5;;s7;s7;s8s10;s8s11;s7;s1s9;s14s15;s9;s9;s6;s17s19;s18s19;s2s5;s22;s10;s11;s12;s13;s14;s17;s18;s16;s20;s21;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7022328 0.0657385 0.0601652 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= 13861 NPrTT= 72156 LenC2= 10111 LenP2D= 32001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1064.64708902088 -1064.68591613754 -0.038827116656 -1062.67874497201 2.007171165533 -1064.83751149404 -2.158766522033 -1063.62851809302 1.208993401016 -1065.12945024357 -1.500932150545 -1065.11022396806 0.019226275506 -1065.01601047894 0.094213489124 -1065.19190835898 -0.175897880039 -1065.19789385618 -0.005985497205 -1065.19834944769 -0.000455591502 -1065.19841227417 -0.000062826488 -1065.19842385876 -0.000011584585 -1065.19841359536 0.000010263396 -1065.19839162326 0.000021972103 -1065.19841458756 -0.000022964305 -1065.19841591858 -0.000001331018 -1065.19841594281 -0.000000024225 -1065.19841596158 -0.000000018773 -1065.19841598162 -0.000000020034 -1065.19841598247 -0.000000000859 -1065.19841598255 -0.000000000073 -1065.19841598254 0.000000000004 -1065.19841598 23 1.060187789338e+03 -5.681270367974e+03 1.957767373637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862269. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.18D+03 2.79D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 5.69D+02 5.27D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D+00 1.16D-01. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.52D-03 3.67D-03. 96 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.65D-07 4.53D-05. 23 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.69D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 5.72D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 547.277 12.477 232.825 3.298 2.264 86.413 968.615 71.582 591.213 12.893 11.753 130.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2857.700S 2018-04-17T16:10:56.000+02:00 -18.80385 -18.80364 -18.76337 -18.75554 -14.21424 -14.06969 -10.03327 -9.99685 -9.98473 -9.98340 -9.94803 -9.94491 -9.94396 -9.94249 -9.93914 -9.93656 -9.93597 -9.93475 -9.93433 -9.93200 -9.92477 -9.92474 -9.92256 -1.11286 -0.97718 -0.95759 -0.94880 -0.89032 -0.82316 -0.80377 -0.75373 -0.74568 -0.71415 -0.70966 -0.70479 -0.68114 -0.65945 -0.61436 -0.59504 -0.58320 -0.57154 -0.54400 -0.53915 -0.51511 -0.51017 -0.49150 -0.47221 -0.47176 -0.45995 -0.45283 -0.44012 -0.43010 -0.42858 -0.42673 -0.41863 -0.41160 -0.40754 -0.39913 -0.38651 -0.38314 -0.38014 -0.37731 -0.36790 -0.36746 -0.34996 -0.34880 -0.34476 -0.33951 -0.32875 -0.31949 -0.30784 -0.27302 -0.26386 -0.26204 -0.25979 -0.25626 -0.25384 -0.24153 -0.22778 -0.21368 -0.21112 -0.14812 -0.11964 -0.07569 -0.06904 -0.06278 -0.04824 -0.01313 0.02359 0.02427 0.04783 0.06510 0.07494 0.08475 0.08599 0.09506 0.10133 0.10659 0.11501 0.11699 0.13283 0.13531 0.14020 0.14248 0.14953 0.15227 0.15995 0.16114 0.16586 0.17164 0.17898 0.18681 0.19863 0.20869 0.22209 0.22541 0.23071 0.23233 0.23841 0.24701 0.24783 0.24998 0.25904 0.26086 0.26615 0.26839 0.27841 0.28624 0.29196 0.29458 0.30162 0.30623 0.31039 0.31281 0.31699 0.31785 0.32694 0.33088 0.33574 0.34149 0.34325 0.35310 0.35997 0.36167 0.36432 0.37267 0.37555 0.37861 0.38392 0.39282 0.39818 0.39950 0.40610 0.40881 0.41480 0.42218 0.44778 0.45301 0.45654 0.46034 0.47586 0.47970 0.48697 0.48870 0.49381 0.50933 0.51868 0.52898 0.53499 0.54245 0.56119 0.56273 0.56401 0.58019 0.59125 0.60594 0.61217 0.63236 0.63556 0.65324 0.66357 0.67167 0.67453 0.69020 0.69947 0.71350 0.72696 0.72817 0.74383 0.77101 0.77241 0.78977 0.79788 0.80779 0.83520 0.83862 0.87674 0.88454 0.88844 0.89966 0.90235 0.90732 0.93655 0.93801 0.95020 0.95930 0.99734 1.01000 1.02422 1.02812 1.03043 1.04028 1.05280 1.06166 1.09501 1.11703 1.12817 1.15635 1.18327 1.19809 1.21401 1.22955 1.26252 1.31327 1.34088 1.36250 1.37394 1.38865 1.44058 1.44498 1.49658 1.53918 1.65374 1.66658 1.73941 22.23263 22.36799 22.38729 22.46973 22.49942 22.54397 22.54966 22.55494 22.58160 22.59022 22.62406 22.67723 22.69542 22.71511 22.74260 22.75340 22.77659 31.33817 31.46583 41.44508 41.51795 41.54298 41.55044 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.243811 -0.246070 -0.205090 -0.202480 -0.437291 0.027359 0.517639 0.480216 0.316252 -0.378923 -0.381466 -0.356586 -0.462245 -0.279816 0.099743 -0.311139 -0.316642 -0.332906 0.379166 -0.380043 -0.368417 0.218822 -0.797181 0.228903 0.242687 0.312229 0.224752 0.272863 0.232337 0.291907 0.209963 0.287223 0.288645 0.315165 0.240221 0.273543 0.240473 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 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.243811 -0.246070 -0.205090 -0.202480 -0.122127 0.027359 0.517639 0.480216 0.316252 -0.150021 -0.138779 -0.044357 -0.237493 -0.006953 0.099743 -0.101176 -0.084305 -0.041000 0.379166 -0.092820 -0.079772 0.218822 -0.042944 0.00000 -4.12711321e+00 9.76963501e-01 -5.09465504e-02 5.47277075e+02 1.24770504e+01 2.32825062e+02 3.29812112e+00 2.26426756e+00 8.64129093e+01 -64.4952 -2.3888 -0.0009 -0.0006 0.0002 2.3786 8.5649 12.1892 22.2693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -64.4937 12.1601 22.2312 29.7493 43.3205 62.6187 70.1182 80.5077 103.1965 108.7665 141.0404 165.1864 172.7009 223.7088 234.5368 257.9436 288.4918 314.6821 342.5184 376.3949 386.0968 406.8365 414.1655 457.1038 489.6342 492.5623 517.7627 522.8452 535.8156 580.9749 621.5916 624.6305 637.2832 652.7461 654.4329 679.8235 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