Gaussian 09 GINC-KIMIK2063 CBGUSER 000132644 EM64L-G09RevD.01 13-Jul-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 288.2187999999998 0 1 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1377.inp" -scrdir="/scratch/" chk=000132644.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 000132644 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 16 14 14 14 14 12 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 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 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 0 2 2 2 2 0 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 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 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 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 23 20 23 8 16 27 5 7 28 9 14 15 7 8 9 10 11 12 13 15 14 24 13 25 26 17 29 18 19 30 31 32 20 33 21 34 22 22 35 36 37 38 39 1.3612 1.4268 1.4118 1.4074 1.0157 1.3429 1.3709 1.0109 1.3456 1.3554 1.3342 1.4139 1.4048 1.4114 1.3897 1.3861 1.3923 1.402 1.4107 1.3828 1.085 1.4042 1.0894 1.0859 1.4929 1.0809 1.3963 1.3964 1.0946 1.095 1.0947 1.3947 1.0872 1.3947 1.0871 1.3949 1.3949 1.0862 1.0846 1.0954 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 20 8 8 16 5 5 7 9 3 7 7 8 3 3 6 2 2 6 4 4 6 7 7 13 8 8 14 9 9 13 10 10 12 4 4 11 5 5 10 2 2 18 14 14 14 30 30 31 16 16 20 16 16 21 1 1 18 19 19 22 20 20 21 1 1 1 37 37 38 1 2 2 2 3 3 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 16 27 27 7 28 28 14 15 8 9 9 6 10 10 6 11 11 6 12 12 13 15 15 14 24 24 13 25 25 12 26 26 11 17 17 10 29 29 18 19 19 30 31 32 31 32 32 20 33 33 21 34 34 18 22 22 22 35 35 21 36 36 37 38 39 38 39 39 117.0666 132.589 112.0755 112.6199 114.3488 117.2113 128.4042 118.273 103.3104 121.957 118.5222 119.5207 132.7951 104.9588 122.2462 122.8144 118.0228 119.1628 120.9096 120.3807 118.7097 119.134 104.6066 136.2594 117.6612 122.4217 119.8968 122.5727 119.4061 118.0212 118.8152 121.1154 120.0694 124.4727 116.3181 119.2092 112.7754 118.783 128.4416 120.1123 120.1016 119.7861 110.3488 111.0687 110.349 107.9492 109.1075 107.9389 120.1071 121.2356 118.6412 120.1095 120.6995 119.191 120.0261 119.974 119.9998 120.0 119.9461 120.0538 119.9975 123.8571 116.1453 111.5626 111.5559 107.1642 112.2835 106.958 106.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 23 23 20 20 20 16 16 27 27 8 8 27 27 7 28 5 5 28 28 14 14 9 9 3 3 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 2 2 6 6 4 4 6 6 7 7 15 15 7 7 13 13 8 8 24 24 9 9 25 25 4 4 4 11 11 11 2 2 19 19 2 2 18 18 16 16 33 33 16 16 34 34 1 1 18 18 19 19 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 8 8 8 8 16 16 16 16 5 5 7 7 7 7 9 9 14 14 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 18 22 37 38 39 6 11 6 11 18 19 18 19 15 15 6 10 6 10 6 12 11 17 10 29 3 10 3 10 2 11 2 11 4 12 4 12 13 15 13 15 14 24 14 24 13 25 13 25 12 26 12 26 5 29 5 29 4 17 4 17 10 26 10 26 30 31 32 30 31 32 20 33 20 33 21 34 21 34 1 22 1 22 22 35 22 35 21 36 21 36 20 36 20 36 -179.9367 0.0008 63.2254 -63.2511 179.9879 -149.9576 30.0414 50.5655 -129.4355 29.9401 -150.0418 -170.667 9.3511 -0.0244 177.9871 -179.9632 0.0271 2.2936 -177.7161 -0.0177 179.9803 0.0001 -179.9938 0.012 -179.9823 -0.0085 -179.9975 179.9992 0.0102 0.0038 -179.9952 179.9961 -0.003 -179.9882 0.0138 0.0192 -179.9787 179.9804 -0.0173 -0.028 179.9743 179.9874 1.6279 -0.0135 -178.373 179.9817 0.0013 -0.0203 179.9993 0.0213 -179.9864 -179.9819 0.0104 0.0036 179.9972 -179.9935 0.0001 0.0157 -179.9906 178.4184 -1.5879 0.0027 -179.9898 179.9833 -0.0091 -119.4393 0.2377 119.9021 60.5665 -179.7565 -60.0922 -179.9876 1.4944 -0.0056 -178.5236 179.9918 0.0084 0.0098 -179.9735 179.9338 -0.0037 -1.51 178.5524 -0.0046 -179.9929 179.9789 -0.0093 -179.9287 0.0556 0.0089 179.9931 -0.0047 -179.9901 179.9835 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12463 LenP2D= 39593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00867 0.01339 0.01452 0.01669 0.01755 0.01925 0.01986 0.01998 0.02008 0.02042 0.02058 0.02085 0.02090 0.02107 0.02117 0.02130 0.02134 0.02145 0.02150 0.02156 0.02156 0.02159 0.02164 0.02164 0.02180 0.02206 0.02243 0.02290 0.02336 0.03251 0.03901 0.07290 0.07413 0.09938 0.10711 0.14189 0.15471 0.15693 0.15766 0.15974 0.15996 0.15999 0.15999 0.15999 0.16000 0.16001 0.16007 0.16018 0.16037 0.16061 0.16170 0.21606 0.22046 0.22513 0.23053 0.23458 0.23630 0.23993 0.24182 0.24486 0.24615 0.24885 0.24978 0.25033 0.25164 0.27559 0.30902 0.32484 0.33355 0.34110 0.34201 0.34244 0.34262 0.34277 0.34440 0.34894 0.35179 0.35229 0.35238 0.35299 0.35504 0.35821 0.36006 0.38361 0.39163 0.40928 0.41308 0.42222 0.42418 0.42972 0.43458 0.44161 0.44189 0.44720 0.45069 0.45387 0.45932 0.46060 0.46283 0.46376 0.46628 0.47202 0.47633 0.48359 0.51010 0.52488 0.53690 0.55237 0.56417 0.57432 RFO step: Lambda=-3.62978736D-07. 1 2 3 0.00208704 0.00000223 0.00000000 0.00000131 0.00000068 0.00000068 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 R40 R41 R42 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 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.65163 2.76878 2.67595 2.68335 1.93484 2.64372 2.63561 1.92313 2.61956 2.56271 2.57071 2.71071 2.72319 2.73583 2.70244 2.65717 2.73098 2.70746 2.71622 2.70043 2.06481 2.62695 2.06670 2.06900 2.86357 2.05719 2.67219 2.69273 2.09060 2.07985 2.09039 2.67316 2.06494 2.65872 2.07236 2.67909 2.67239 2.07027 2.06546 2.09244 2.09233 2.07837 2.05248 2.23249 2.00219 2.00522 1.96709 2.06315 2.23353 2.06242 1.82589 2.19608 2.02966 2.05744 2.30719 1.84040 2.13531 2.06382 2.15396 2.06397 2.13775 2.04298 2.10245 2.09417 1.83956 2.34815 2.09484 2.10539 2.08161 2.12688 2.02931 2.12698 2.07395 2.09908 2.10983 2.14472 2.04387 2.09418 1.95159 2.08162 2.24989 2.12825 2.06604 2.08713 1.94200 1.91107 1.94042 1.89831 1.87078 1.90010 2.09130 2.12540 2.06604 2.08887 2.09576 2.09849 1.99804 2.17087 2.11422 2.11998 2.08234 2.08080 2.06470 2.12407 2.09441 1.94281 1.94312 1.83356 1.91400 1.91421 1.91459 3.11830 -0.01221 1.08261 -1.05881 -3.13000 -2.80062 0.39953 0.67177 -2.41127 0.56052 -2.64520 -2.91235 0.16512 0.01979 2.96776 3.10453 -0.01114 0.17972 -2.93595 0.01596 -3.13215 0.05083 -3.12169 -0.02067 3.13367 0.11450 -3.05667 -3.02553 0.08649 0.16013 -3.03695 -2.98305 0.10306 3.04698 -0.08788 -0.09317 3.05515 3.09271 -0.00179 -0.02615 -3.12064 3.04024 -0.04521 -0.04279 -3.12825 -3.10484 0.03302 0.03038 -3.11495 -0.03605 3.13281 3.04181 -0.07251 0.01451 -3.14138 -3.06984 0.05746 -0.03743 3.13595 3.04878 -0.06102 0.03357 -3.13547 -3.10408 0.01007 -2.09430 0.00474 2.10500 1.01730 3.11634 -1.06659 3.09303 -0.01603 0.01632 -3.09274 -3.08260 0.07066 -0.00358 -3.13351 3.13748 -0.01479 -0.03554 3.09537 -0.01120 -3.14105 3.11871 -0.01114 3.13011 -0.01035 0.00030 -3.14016 0.01278 -3.12993 -3.14055 -0.00007 0.00002 -0.00002 0.00002 0.00010 -0.00006 0.00004 -0.00002 0.00001 -0.00005 0.00006 0.00004 -0.00006 0.00002 0.00007 0.00002 -0.00004 0.00007 -0.00001 -0.00003 -0.00006 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00008 -0.00007 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00011 -0.00017 0.00008 0.00009 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00007 -0.00004 -0.00003 -0.00005 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00013 -0.00002 -0.00004 -0.00002 -0.00008 0.00010 -0.00007 0.00002 0.00005 0.00018 -0.00009 -0.00010 -0.00001 0.00000 0.00002 0.00009 -0.00020 0.00012 0.00001 0.00000 0.00022 -0.00018 -0.00003 0.00000 -0.00008 -0.00006 -0.00007 0.00016 0.00003 -0.00004 0.00008 -0.00003 0.00009 0.00132 0.00150 0.00131 0.00149 0.00096 -0.00010 -0.00031 -0.00101 0.00087 0.00017 0.00001 0.00040 -0.00018 0.00034 -0.00052 -0.00041 -0.00074 0.00007 -0.00055 0.00026 0.00032 0.00020 0.00012 0.00000 -0.00010 -0.00051 0.00008 -0.00033 0.00075 0.00063 0.00014 0.00001 -0.00028 -0.00022 -0.00016 -0.00011 -0.00001 -0.00018 0.00037 0.00020 -0.00030 0.00010 -0.00013 0.00026 -0.00006 -0.00019 -0.00021 -0.00034 0.00026 -0.00027 0.00020 -0.00033 0.00004 -0.00036 0.00023 -0.00017 -0.00230 -0.00213 -0.00222 -0.00179 -0.00163 -0.00171 0.00019 0.00005 0.00001 -0.00013 -0.00003 0.00013 0.00013 0.00029 -0.00010 -0.00012 0.00003 0.00001 -0.00016 -0.00011 -0.00032 -0.00027 0.00007 0.00006 0.00009 0.00008 0.00005 0.00006 0.00000 0.00001 -0.00010 -0.00017 0.00002 0.00034 -0.00016 0.00006 0.00009 0.00003 -0.00009 0.00016 0.00009 -0.00017 0.00006 0.00033 0.00007 0.00004 0.00020 -0.00001 -0.00001 -0.00013 0.00006 -0.00007 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00008 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00024 -0.00017 0.00004 -0.00002 0.00009 0.00010 -0.00008 0.00041 -0.00073 0.00043 0.00037 -0.00006 0.00000 -0.00015 -0.00001 0.00003 0.00030 -0.00018 -0.00011 -0.00016 0.00002 0.00016 0.00003 -0.00006 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00007 -0.00039 0.00035 -0.00004 -0.00025 0.00030 0.00002 -0.00007 0.00005 -0.00001 -0.00018 0.00019 -0.00001 0.00007 -0.00007 -0.00029 0.00014 0.00014 -0.00002 -0.00013 0.00001 0.00026 -0.00014 0.00003 0.00000 -0.00028 0.00029 -0.00013 0.00003 0.00010 0.00006 0.00009 -0.00015 0.00007 -0.00003 -0.00005 0.00007 -0.00045 0.00038 0.00014 0.00007 0.00016 -0.00054 0.00010 0.00012 -0.00021 -0.00006 -0.00032 0.00024 -0.00003 0.00039 0.00078 0.00004 0.00043 0.00166 0.00161 0.00202 0.00197 0.00097 -0.00007 0.00006 -0.00090 0.00120 0.00025 -0.00008 0.00021 0.00023 0.00044 -0.00065 -0.00026 -0.00081 0.00027 -0.00075 0.00033 0.00070 0.00033 0.00064 0.00027 -0.00022 -0.00052 -0.00017 -0.00046 0.00085 0.00045 0.00002 -0.00038 -0.00053 -0.00107 -0.00014 -0.00069 0.00009 -0.00003 0.00036 0.00025 -0.00022 0.00000 0.00033 0.00055 0.00013 -0.00030 -0.00036 -0.00079 -0.00012 -0.00034 0.00039 0.00018 0.00002 -0.00020 0.00015 -0.00008 -0.00275 -0.00253 -0.00257 -0.00255 -0.00232 -0.00237 0.00001 -0.00036 0.00006 -0.00031 0.00020 0.00055 0.00013 0.00049 -0.00009 -0.00023 0.00026 0.00011 -0.00016 -0.00007 -0.00052 -0.00043 0.00005 -0.00008 0.00020 0.00007 -0.00001 0.00012 -0.00010 0.00003 2.65154 2.76860 2.67597 2.68369 1.93468 2.64378 2.63570 1.92315 2.61947 2.56287 2.57080 2.71054 2.72325 2.73616 2.70251 2.65721 2.73118 2.70745 2.71621 2.70030 2.06486 2.62688 2.06670 2.06901 2.86355 2.05718 2.67220 2.69264 2.09058 2.07983 2.09040 2.67313 2.06495 2.65874 2.07230 2.67934 2.67222 2.07031 2.06543 2.09253 2.09243 2.07829 2.05290 2.23176 2.00262 2.00559 1.96703 2.06315 2.23338 2.06241 1.82592 2.19638 2.02948 2.05733 2.30703 1.84042 2.13547 2.06385 2.15391 2.06398 2.13777 2.04293 2.10246 2.09416 1.83957 2.34818 2.09491 2.10500 2.08196 2.12684 2.02906 2.12728 2.07397 2.09901 2.10987 2.14472 2.04369 2.09437 1.95158 2.08169 2.24982 2.12797 2.06618 2.08727 1.94198 1.91094 1.94043 1.89857 1.87064 1.90013 2.09130 2.12512 2.06633 2.08873 2.09579 2.09859 1.99810 2.17096 2.11407 2.12006 2.08232 2.08075 2.06477 2.12362 2.09479 1.94295 1.94318 1.83372 1.91345 1.91431 1.91471 3.11809 -0.01227 1.08230 -1.05857 -3.13003 -2.80022 0.40031 0.67181 -2.41084 0.56218 -2.64359 -2.91032 0.16709 0.02076 2.96769 3.10458 -0.01204 0.18092 -2.93570 0.01589 -3.13194 0.05106 -3.12125 -0.02132 3.13341 0.11369 -3.05639 -3.02628 0.08682 0.16083 -3.03662 -2.98241 0.10333 3.04676 -0.08840 -0.09335 3.05468 3.09356 -0.00134 -0.02613 -3.12103 3.03971 -0.04628 -0.04294 -3.12893 -3.10475 0.03299 0.03074 -3.11470 -0.03627 3.13281 3.04214 -0.07196 0.01464 3.14151 -3.07020 0.05667 -0.03756 3.13562 3.04918 -0.06084 0.03359 -3.13567 -3.10394 0.00999 -2.09705 0.00221 2.10243 1.01475 3.11401 -1.06895 3.09304 -0.01638 0.01638 -3.09304 -3.08240 0.07121 -0.00345 -3.13302 3.13740 -0.01502 -0.03529 3.09548 -0.01135 -3.14112 3.11820 -0.01157 3.13015 -0.01043 0.00050 -3.14009 0.01277 -3.12981 -3.14064 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000030 0.008195 0.002087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.210182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 23 20 23 8 16 27 5 7 28 9 14 15 7 8 9 10 11 12 13 15 14 24 13 25 26 17 29 18 19 30 31 32 20 33 21 34 22 22 35 36 37 38 39 1.4032 1.4652 1.4161 1.42 1.0239 1.399 1.3947 1.0177 1.3862 1.3561 1.3604 1.4344 1.441 1.4477 1.4301 1.4061 1.4452 1.4327 1.4374 1.429 1.0926 1.3901 1.0936 1.0949 1.5153 1.0886 1.4141 1.4249 1.1063 1.1006 1.1062 1.4146 1.0927 1.4069 1.0966 1.4177 1.4142 1.0955 1.093 1.1073 1.1072 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A66 A67 A68 A69 20 8 8 16 5 5 7 9 3 7 7 8 3 3 6 2 2 6 4 4 6 7 7 13 8 8 14 9 9 13 10 10 12 4 4 11 5 5 10 2 2 18 14 14 14 30 30 31 16 16 20 16 16 21 1 1 18 19 19 22 20 20 21 1 1 1 37 37 38 1 2 2 2 3 3 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 16 27 27 7 28 28 14 15 8 9 9 6 10 10 6 11 11 6 12 12 13 15 15 14 24 24 13 25 25 12 26 26 11 17 17 10 29 29 18 19 19 30 31 32 31 32 32 20 33 33 21 34 34 18 22 22 22 35 35 21 36 36 37 38 39 38 39 39 117.5987 127.9124 114.717 114.8908 112.7058 118.2097 127.9719 118.1679 104.6158 125.8263 116.2908 117.8829 132.1921 105.4474 122.3442 118.2482 123.4129 118.2569 122.4838 117.0539 120.4612 119.9873 105.3991 134.5392 120.0252 120.6302 119.2675 121.8614 116.271 121.8672 118.8285 120.2686 120.8842 122.8836 117.105 119.9877 111.8181 119.2681 128.909 121.9398 118.3755 119.5835 111.2687 109.4964 111.1777 108.7652 107.1876 108.8679 119.8227 121.7764 118.3755 119.6833 120.0785 120.2349 114.4791 124.3819 121.136 121.466 119.3096 119.221 118.2988 121.7003 120.0008 111.3151 111.3324 105.0553 109.664 109.6764 109.6981 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 23 23 20 20 20 16 16 27 27 8 8 27 27 7 28 5 5 28 28 14 14 9 9 3 3 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 2 2 6 6 4 4 6 6 7 7 15 15 7 7 13 13 8 8 24 24 9 9 25 25 4 4 4 11 11 11 2 2 19 19 2 2 18 18 16 16 33 33 16 16 34 34 1 1 18 18 19 19 35 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 23 23 23 8 8 8 8 16 16 16 16 5 5 7 7 7 7 9 9 14 14 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 18 22 37 38 39 6 11 6 11 18 19 18 19 15 15 6 10 6 10 6 12 11 17 10 29 3 10 3 10 2 11 2 11 4 12 4 12 13 15 13 15 14 24 14 24 13 25 13 25 12 26 12 26 5 29 5 29 4 17 4 17 10 26 10 26 30 31 32 30 31 32 20 33 20 33 21 34 21 34 1 22 1 22 22 35 22 35 21 36 21 36 20 36 20 178.6654 -0.6996 62.0291 -60.6656 -179.3357 -160.4636 22.8913 38.4895 -138.1557 32.1155 -151.5588 -166.8651 9.4605 1.1337 170.0401 177.8763 -0.6384 10.2971 -168.2176 0.9145 -179.4588 2.9125 -178.8598 -1.1843 179.5462 6.5605 -175.1342 -173.3499 4.9555 9.1749 -174.0041 -170.916 5.9049 174.5792 -5.0351 -5.3385 175.0471 177.199 -0.1023 -1.4985 -178.7998 174.1929 -2.5904 -2.452 -179.2353 -177.8941 1.892 1.7407 -178.4733 -2.0655 179.4969 174.2831 -4.1544 0.8313 180.0124 -175.8888 3.2923 -2.1446 179.6769 174.6825 -3.4959 1.9233 -179.6492 -177.8508 0.5768 -119.9945 0.2714 120.6076 58.2871 178.553 -61.1108 177.2178 -0.9182 0.9353 -177.2007 -176.6198 4.0485 -0.2052 -179.5368 179.7646 -0.8475 -2.0363 177.3515 -0.6415 -179.9687 178.6891 -0.6381 179.3419 -0.5928 0.017 -179.9177 0.7321 -179.332 -179.9402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2187999999998 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816535 0.000000 7.147022 2.885475 0.000000 7.162169 4.206935 4.933597 0.000000 8.295070 4.208268 1.342940 5.941823 0.000000 6.538637 2.473113 2.551841 2.398715 3.665488 0.000000 7.209270 2.918272 1.370868 3.668823 2.280529 1.413871 0.000000 5.374634 1.411786 3.094357 2.795665 4.405270 1.404830 2.464783 0.000000 7.337105 3.747146 3.762991 1.345570 4.663394 1.411426 2.428359 2.433040 0.000000 8.465494 4.307970 2.189529 4.175461 2.286367 2.454998 1.389698 3.742682 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11.303010 7.790674 11.158899 5.143631 7.849647 4.098283 5.197579 2.783177 4.236094 2.877201 1.107272 5.765775 11.373178 12.387251 7.209938 8.239529 12.211700 7.696974 8.902625 7.241906 4.516814 6.225477 4.766002 2.382625 0.000000 2.133760 6.430651 8.578329 9.321442 9.714557 8.402349 8.940461 7.169381 9.397519 10.307945 7.072742 10.714260 11.136000 8.236446 10.670519 5.124149 8.537342 4.079120 5.177228 2.773771 4.216804 2.867692 1.107211 6.329942 11.469154 12.188502 7.120511 7.695387 11.669476 8.584335 9.570962 7.914493 4.482240 6.208032 4.748132 2.386972 1.810265 0.000000 2.047803 6.892660 9.196108 8.990560 10.412150 8.546645 9.304283 7.305885 9.309446 10.639549 6.889887 10.654796 11.266954 7.832467 11.200513 5.714962 7.842713 4.416681 6.107614 3.328664 5.362360 3.957695 1.099827 6.083809 11.272061 12.317557 7.742692 8.429557 12.223487 7.909366 8.814484 7.055696 4.455504 7.196191 6.055976 3.684259 1.804373 1.804564 0.000000 0.4128298 0.1523722 0.1197735 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= 253 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12373 LenP2D= 39097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -988.083715535443 -988.148023495168 -0.064307959725 -988.295783042409 -0.147759547241 -987.864992961476 0.430790080933 -988.377913934559 -0.512920973083 -988.411052023807 -0.033138089248 -988.413991942168 -0.002939918361 -988.414185098070 -0.000193155902 -988.414198201219 -0.000013103148 -988.414200962303 -0.000002761084 -988.414103181800 0.000097780503 -988.414116611415 -0.000013429615 -988.414116109239 0.000000502176 -988.414116691362 -0.000000582123 -988.414116696687 -0.000000005325 -988.414116697115 -0.000000000428 -988.414116697219 -0.000000000104 -988.414116697217 0.000000000002 -988.414116697 18 9.853579072861e+02 -5.874662004238e+03 2.113986457854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72280714e+00 -2.02534960e-01 -5.32004881e-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 39 8 7 7 7 7 6 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 1 1 -0.012838605 0.022230700 0.022778779 -0.016421398 -0.023014942 -0.009772980 0.047484857 0.005275111 -0.015210016 0.005270934 0.029895075 -0.001272457 -0.008577191 -0.027477702 0.003157238 0.013893132 -0.029952756 -0.005256851 0.014226773 0.008292852 -0.003130034 0.036346833 0.004601591 -0.000947242 0.012168452 -0.006365950 -0.005131179 -0.012824632 -0.003591484 0.003286610 0.009293870 -0.005923094 -0.000849455 -0.049946289 -0.014554525 0.014447531 -0.006096045 0.026698224 0.001004166 -0.019973615 0.029591386 0.006415910 -0.039462561 -0.017515079 0.011626932 -0.010445272 0.019494568 0.005374496 -0.002107385 0.009177603 -0.000037741 -0.002986906 0.012439625 0.014920246 -0.001024721 -0.014618691 -0.014601741 0.003819691 -0.010191534 -0.011448927 -0.004087764 -0.002530019 -0.000758134 0.015456426 -0.015245161 -0.014741998 0.015369605 0.007541557 0.011917993 0.004890733 -0.001237872 -0.000789214 0.001505068 0.005168160 -0.000538456 -0.005635986 -0.000528550 0.001599633 -0.001238833 -0.006464675 -0.005774605 0.004864941 0.000975761 0.003282225 -0.005319606 -0.002136805 0.001545569 0.005169847 0.002882965 -0.005887815 -0.003938276 0.000832154 0.000966596 0.007369417 0.002762437 0.002064266 -0.002516973 0.002859067 0.002393453 -0.004533159 -0.002446917 -0.005163371 0.002788948 -0.003623659 -0.003454356 0.004807393 0.002747099 0.003750874 0.004385416 -0.002373174 -0.007521610 0.003398255 -0.007944782 -0.002591919 -0.002535372 0.004271435 0.004347582 0.049946289 0.013127414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.446399755278 -988.446430893092 -0.000031137813 -988.446430005180 0.000000887912 -988.446431140946 -0.000001135767 -988.446431147048 -0.000000006102 -988.446431163298 -0.000000016250 -988.446431163737 -0.000000000439 -988.446431163778 -0.000000000041 -988.446431163775 0.000000000004 -988.446431164 9 9.836391881074e+02 -5.809339520074e+03 2.082502373575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.799154 -14.072085 -14.045983 -14.032754 -13.987256 -9.974542 -9.972120 -9.965335 -9.957413 -9.956933 -9.946004 -9.944906 -9.933258 -9.927441 -9.919910 -9.917632 -9.916426 -9.912252 -9.911033 -9.909359 -9.908688 -9.903455 -9.886871 -0.974976 -0.961733 -0.891076 -0.860024 -0.786321 -0.775880 -0.759756 -0.730645 -0.706565 -0.696872 -0.681479 -0.676843 -0.644170 -0.639481 -0.596664 -0.583438 -0.563235 -0.559388 -0.547617 -0.543901 -0.505900 -0.500975 -0.483204 -0.459487 -0.456351 -0.446612 -0.437197 -0.429973 -0.422898 -0.418916 -0.409197 -0.400134 -0.392604 -0.392127 -0.381459 -0.380754 -0.376998 -0.362703 -0.357069 -0.344470 -0.341839 -0.339191 -0.336381 -0.332627 -0.322610 -0.307301 -0.290087 -0.287482 -0.279708 -0.264007 -0.251107 -0.244965 -0.215871 -0.206376 -0.202336 -0.200174 -0.185116 -0.075355 -0.065677 -0.043173 -0.030332 -0.010293 -0.003609 0.029807 0.038267 0.052964 0.082276 0.083466 0.088292 0.094522 0.101846 0.103364 0.117105 0.117672 0.122835 0.126788 0.137215 0.139825 0.145476 0.150472 0.155578 0.159839 0.162299 0.163004 0.166577 0.177201 0.183091 0.187228 0.191947 0.194970 0.210309 0.214040 0.219839 0.226469 0.232022 0.235294 0.236455 0.248544 0.256316 0.261647 0.266420 0.266756 0.269406 0.281583 0.285672 0.291559 0.294001 0.297151 0.303565 0.307240 0.318438 0.327370 0.330387 0.332440 0.342705 0.346876 0.354425 0.354612 0.358462 0.362246 0.369068 0.376835 0.381489 0.384541 0.387757 0.393482 0.396476 0.397955 0.403090 0.404994 0.408577 0.413600 0.420714 0.424211 0.429833 0.439630 0.441219 0.453361 0.457641 0.461568 0.467696 0.484661 0.496127 0.508705 0.511193 0.517518 0.535113 0.545386 0.560209 0.569147 0.573926 0.576768 0.593406 0.601132 0.610894 0.621528 0.625795 0.629173 0.643744 0.649497 0.659640 0.670918 0.682254 0.695665 0.703972 0.714962 0.736784 0.766358 0.768431 0.788228 0.806519 0.818785 0.844843 0.850886 0.861574 0.876906 0.887773 0.905726 0.918902 0.929251 0.941305 0.963366 0.967576 0.974697 0.984256 0.997733 1.003139 1.019421 1.029750 1.039020 1.042088 1.056960 1.066577 1.079198 1.083371 1.094084 1.133776 1.142249 1.147397 1.171522 1.174615 1.185931 1.202174 1.210177 1.231825 1.270868 1.294073 1.347357 1.368699 1.389581 1.425020 1.456889 1.477245 1.508756 1.539437 1.780354 22.267712 22.310755 22.497942 22.506725 22.533849 22.545127 22.549173 22.556743 22.618420 22.632612 22.636563 22.645060 22.681860 22.697700 22.725441 22.753061 22.768704 22.791274 31.433543 31.498955 31.537952 31.567494 41.552572 29.116487 22.045025 22.045303 22.049351 22.045526 15.956860 15.955720 15.957133 15.952423 15.958312 15.956059 15.954026 15.951971 15.953623 15.955951 15.952478 15.955148 15.954802 15.954779 15.952755 15.953214 15.954251 15.955330 2.537925 1.899645 1.831264 1.823858 1.634530 1.637418 1.880154 1.740558 1.692398 1.637862 1.698003 1.739629 1.565704 1.611464 1.586004 1.550451 1.618284 1.558635 1.590232 1.548958 1.434051 1.473149 1.645754 1.340989 1.497731 1.499797 1.510580 1.435329 1.414034 1.171256 1.396332 1.232589 1.360396 1.255418 1.352683 1.060627 1.413063 1.187372 1.385105 1.100318 1.423559 1.446052 1.384342 1.308622 1.365711 1.531107 1.277152 2.092699 1.404668 1.330411 1.290538 1.938368 1.403770 1.553530 1.609693 1.868049 1.555249 1.581748 1.684432 1.463520 1.653646 1.775884 1.687459 1.540703 1.840064 1.697458 1.402295 1.369481 1.362894 1.658647 1.306351 1.596817 1.415830 1.513443 1.268647 1.365851 1.394723 1.866872 1.308147 1.345682 1.281121 1.587161 1.323446 1.337290 1.789225 1.475529 1.459765 1.429512 1.849292 1.168451 1.890073 1.441650 1.086355 1.152249 1.442535 1.563096 1.637563 1.520863 1.585488 1.554477 1.360397 1.313820 1.547607 1.398068 1.482449 1.375370 1.642902 1.936492 2.027134 1.692711 1.990253 1.677375 1.656446 1.440828 1.728002 1.586676 1.784635 1.648166 1.655405 1.592347 1.686983 2.133883 2.269153 1.992999 1.975613 1.752814 1.838122 1.673061 1.933664 2.044421 1.844833 2.063246 2.043973 2.069212 2.124027 1.779472 2.039364 2.138391 1.872890 2.218500 1.899537 2.274918 2.091850 1.882929 2.292211 1.827708 1.934189 2.077772 2.646850 2.815338 2.180632 1.990055 2.567571 2.258687 2.675631 2.820583 2.288952 2.416781 2.171051 2.979794 2.134328 2.052002 2.337409 2.936069 2.401386 2.218970 2.248758 2.501433 2.544264 2.600194 2.197641 2.361508 2.717966 2.837816 2.520817 2.806689 2.675976 2.803141 2.750415 2.767700 2.855796 2.855517 2.729359 2.784220 2.994082 2.806896 2.887252 2.769107 2.729049 2.595523 2.705353 2.810728 2.728976 2.840808 2.713615 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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1S|2S|38 H 1S|2S|39 H 1S|2S 1.13233 0.85936 0.94531 0.90290 1.01574 1.22161 1.19164 0.19609 0.41919 0.38908 1.15906 0.83117 0.80964 0.78467 0.96102 1.01587 1.15293 0.15568 0.25016 0.42959 1.15923 0.83100 0.83236 0.75516 0.98675 0.94449 1.14521 0.20834 0.14833 0.44115 1.15977 0.83026 0.88708 0.76648 1.01872 1.04648 0.85648 0.05976 0.13422 0.28842 1.16011 0.83003 0.91582 0.80212 0.86178 1.05514 0.88751 -0.01013 0.21163 0.29015 1.17422 0.81377 0.74129 0.48812 0.91069 0.90225 0.83229 -0.10265 -0.15608 0.21653 1.17428 0.81377 0.75264 0.40544 0.91658 0.85137 0.83560 -0.02127 -0.06770 0.20442 1.17438 0.81395 0.76322 0.30805 0.88911 0.88587 0.79656 -0.10670 -0.05376 0.17268 1.17439 0.81380 0.76365 0.42788 0.92814 0.86594 0.77827 -0.02046 0.12950 0.21725 1.17429 0.81391 0.75129 0.44755 0.89752 0.91733 0.82169 -0.15224 -0.08567 0.22825 1.17428 0.81400 0.74379 0.55684 0.94173 0.89840 0.80848 0.21193 0.04120 0.25918 1.17438 0.81402 0.75260 0.54985 0.90425 0.94416 0.76603 0.12681 0.07728 0.23652 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0.50719 0.23888 0.50707 0.26408 0.51033 0.19670 0.51467 0.25503 0.51580 0.25918 0.51500 0.23964 0.51179 0.26666 0.51155 0.26587 0.51283 0.24064 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 39 O N N N N C 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 H H -0.273244 -0.549783 -0.452028 -0.047658 -0.004151 0.179579 0.134865 0.356640 -0.078347 0.186077 -0.449816 -0.345894 -0.384709 0.143358 -0.463861 0.519627 -0.793639 -0.526262 -0.485285 0.358171 -0.183257 -0.396189 -0.535784 0.271205 0.262822 0.244758 0.305906 0.341353 0.270182 0.228271 0.253937 0.228849 0.292971 0.230295 0.225021 0.245355 0.221552 0.222577 0.246533 0.00000 1.78812848e+00 -1.92123423e-01 -4.04374910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5450 -0.4883 -1.0278 4.6853 -104.3422 -140.9533 -135.3610 0.1008 1.0992 4.4211 22.5433 -14.0678 -8.4755 0.1008 1.0992 4.4211 105.4573 40.9678 0.6962 36.8579 -22.2954 41.2527 8.6163 -8.2795 -15.9966 10.4839 -6478.2078 -3162.6477 -575.1620 66.6636 156.0601 -95.0601 20.2586 32.1275 10.0826 -1943.2913 -1497.0337 -580.7187 44.7078 -21.1171 -24.8672 0 -988.4464312 7.56E-9 5.693E-5 16.7604234,-10.4590762,-6.3013472,0.0749424,0.8171969,3.2869625 C01 [X(C18H16N4O1)] 1.7881285 -0.1921234 -0.4043749 @ 0.000051007 -0.000034931 -0.000017058 -0.000169069 -0.000149493 -0.000093927 0.000038933 -0.000000683 -0.000087371 -0.000075749 -0.000038587 0.000025998 0.000000249 -0.000007144 0.000058880 0.000078770 -0.000180345 -0.000020726 -0.000030267 0.000091136 0.000070415 0.000065573 0.000123643 0.000044873 0.000030287 0.000114236 0.000007282 -0.000022584 -0.000039253 0.000050444 -0.000077939 0.000054276 -0.000049870 -0.000135619 -0.000056612 0.000002493 0.000040647 0.000027444 -0.000018061 0.000124097 -0.000043085 -0.000025392 -0.000050143 0.000026566 -0.000061004 0.000155272 0.000028199 0.000001371 -0.000040721 0.000020843 -0.000006532 0.000008201 -0.000015336 0.000028572 -0.000010186 -0.000012740 -0.000005571 -0.000046427 0.000077786 0.000049873 0.000001527 0.000064963 0.000067561 -0.000006819 -0.000152645 -0.000148350 -0.000064368 0.000105953 0.000096646 0.000036162 -0.000041692 0.000020963 0.000036711 0.000024902 -0.000013072 0.000002040 -0.000011912 -0.000000319 0.000022135 0.000043120 0.000043061 0.000013171 0.000025305 0.000007294 -0.000004014 0.000008210 0.000000524 0.000028229 -0.000018197 0.000020096 -0.000002459 -0.000019160 -0.000006638 -0.000003317 0.000004518 -0.000000717 -0.000027534 0.000006114 -0.000021603 0.000010325 0.000027345 0.000001662 0.000002248 -0.000010183 0.000000592 -0.000022634 0.000034635 0.000034586 0.000026035 -0.000032139 -0.000011601 0.000022912 -0.000023649 -0.000023154 -0.000004680 -0.000021407 -0.000022221 288.2187999999998 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000132644 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11017.inp" -scrdir="/scratch/" chk=000132644-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 000132644 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 16 14 14 14 14 12 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 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 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 0 2 2 2 2 0 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 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 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| 0.000194 0.000059 0.160075 0.027725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.558947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.7515121287 262 616 262 80 80 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 39 39 39 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 0 288.2187999999998 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846864 0.000000 7.241394 2.980201 0.000000 7.259055 4.281125 5.036593 0.000000 8.503040 4.362296 1.398995 6.047068 0.000000 6.594345 2.452229 2.586538 2.484580 3.733024 0.000000 7.338612 2.958367 1.394707 3.743082 2.325663 1.434448 0.000000 5.322707 1.416050 3.219940 2.870300 4.575136 1.441049 2.560107 0.000000 7.454300 3.757755 3.806774 1.386210 4.712878 1.447736 2.448108 2.474654 0.000000 8.706084 4.378508 2.247846 4.226861 2.317335 2.509526 1.430071 3.859799 2.844263 0.000000 5.040113 2.485005 4.603197 2.446519 5.936769 2.443841 3.799073 1.406113 2.787119 4.948882 0.000000 8.812839 4.953024 4.179365 2.415040 4.688004 2.511134 2.818213 3.805631 1.445171 2.430198 4.231483 0.000000 9.376715 5.213676 3.608063 3.704626 3.728338 2.913916 2.479097 4.350846 2.478282 1.432727 5.122219 1.390121 0.000000 6.137508 3.775338 5.324959 1.356129 6.527873 2.804085 4.229335 2.455622 2.352759 5.061584 1.429004 3.655833 4.828043 0.000000 9.280942 4.993293 2.183630 5.629843 1.360364 3.660501 2.280958 4.832121 4.246284 1.437363 6.074015 3.833435 2.647179 6.372209 0.000000 3.681732 1.419969 4.124740 5.311894 5.453555 3.790968 4.313787 2.548047 5.012810 5.742352 3.096948 6.286559 6.601618 4.519427 6.250539 0.000000 6.407671 5.033700 6.826691 2.451109 8.038937 4.319080 5.741926 3.840880 3.728821 6.523278 2.550082 4.863517 6.146910 1.515338 7.860848 5.508934 0.000000 2.369576 2.477980 5.042121 5.492992 6.370976 4.407312 5.108667 3.106041 5.440968 6.517007 3.189318 6.786373 7.253997 4.521024 7.112856 1.414064 5.250968 0.000000 4.220591 2.443343 4.738296 6.543525 5.926977 4.887253 5.190009 3.753375 6.171050 6.573066 4.352230 7.372732 7.555215 5.770231 6.880004 1.424928 6.717076 2.453470 0.000000 1.403184 3.760594 6.262765 6.819478 7.536136 5.818320 6.466126 4.502800 6.844045 7.878584 4.466180 8.198235 8.658899 5.754776 8.384591 2.447483 6.270917 1.414576 2.821130 0.000000 3.751336 3.731515 6.011023 7.680791 7.154974 6.179756 6.520324 4.962694 7.427219 7.914515 5.350486 8.679045 8.901966 6.771159 8.177749 2.448560 7.532834 2.819775 1.406936 2.431193 0.000000 2.495114 4.269355 6.696953 7.823681 7.899465 6.596236 7.093211 5.290579 7.741436 8.514848 5.420762 9.066856 9.416422 6.787279 8.876583 2.850963 7.357932 2.466754 2.460995 1.417714 1.414168 0.000000 1.465174 6.171540 8.543710 8.694631 9.765620 8.036134 8.736446 6.747290 8.914964 10.112766 6.452811 10.276745 10.824470 7.537192 10.619656 4.898824 7.691354 3.715465 5.131340 2.453684 4.297703 2.885454 0.000000 4.285550 2.753637 5.342638 3.413845 6.722132 3.446448 4.720122 2.176372 3.877279 5.952931 1.092649 5.320324 6.201291 2.182345 6.999211 2.846298 2.745047 2.684863 4.009819 3.761166 4.791171 4.710839 5.629401 0.000000 9.499220 5.881693 5.272054 2.572538 5.734891 3.472502 3.910321 4.636478 2.164187 3.440199 4.799819 1.093647 2.175729 3.925661 4.789254 7.170891 4.865701 7.577907 8.294502 8.974879 9.576753 9.903449 10.961348 5.856724 0.000000 10.444801 6.284662 4.445060 4.580869 4.271123 4.008637 3.472372 5.444930 3.473779 2.198363 6.185089 2.166486 1.094866 5.791150 2.994650 7.676172 7.029684 8.337314 8.595147 9.739138 9.949861 10.488812 11.891694 7.269416 2.529555 0.000000 5.700402 1.023873 2.534365 4.749862 3.816735 2.647630 2.751237 2.065427 4.014126 4.086971 3.274978 5.019757 5.063573 4.444411 4.523161 2.070861 5.771851 3.350818 2.555107 4.508733 3.951056 4.767802 6.954314 3.624543 6.007873 6.079968 0.000000 6.493414 2.547867 1.017676 5.456580 2.082988 3.000192 2.174274 3.183157 4.371708 3.236839 4.558899 4.974432 4.552264 5.503983 3.131384 3.435079 6.953635 4.355883 3.949399 5.470912 5.143079 5.822746 7.732123 5.123786 6.060302 5.430785 2.149396 0.000000 10.325562 6.074526 3.216855 6.492882 2.117476 4.689307 3.347922 5.906276 5.118025 2.284005 7.121794 4.467456 3.131318 7.335648 1.088617 7.318831 8.801717 8.182752 7.898329 9.438699 9.182993 9.907476 11.652051 8.067197 5.296479 3.095921 5.568417 4.109449 0.000000 6.497489 5.224134 7.299423 3.191910 8.554774 4.847172 6.275974 4.190916 4.389386 7.125751 2.859155 5.553466 6.807712 2.176316 8.440652 5.573866 1.106297 5.388119 6.628421 6.292567 7.377728 7.246514 7.695919 2.764277 5.577525 7.703356 5.911679 7.373115 9.402955 0.000000 7.439062 5.898839 7.364303 2.506302 8.476730 4.793947 6.161180 4.604820 3.891265 6.731224 3.452484 4.760475 6.124481 2.149612 8.128674 6.504535 1.100609 6.287959 7.726676 7.340263 8.595765 8.444848 8.720724 3.806031 4.516722 6.886498 6.569488 7.615064 8.992120 1.794049 0.000000 5.798795 5.280787 7.196551 3.194453 8.439968 4.820316 6.214455 4.199393 4.380890 7.075814 2.876625 5.552934 6.789999 2.175090 8.356477 5.542960 1.106184 5.005131 6.799602 5.888869 7.463475 7.085383 7.027764 2.834089 5.597938 7.692692 6.140566 7.214490 9.317611 1.780670 1.795109 0.000000 2.535346 2.754620 5.071015 4.870928 6.396301 4.091238 4.927522 2.895074 4.937860 6.265784 2.756494 6.281363 6.856452 3.906498 6.986793 2.195680 4.580104 1.092721 3.456880 2.159695 3.911352 3.440985 3.997671 2.377660 6.996840 7.927090 3.746604 4.520996 8.048200 4.895550 5.568435 4.216017 0.000000 5.316892 2.667473 4.509296 6.759540 5.580726 4.935275 5.053318 4.000148 6.246206 6.346429 4.779019 7.329609 7.383791 6.135817 6.545655 2.190752 7.184848 3.448152 1.096646 3.917690 2.176224 3.451572 6.205723 4.592986 8.281628 8.374777 2.343388 3.797757 7.514424 7.059757 8.137318 7.415099 4.370420 0.000000 4.654896 4.606125 6.673734 8.628653 7.716759 7.052315 7.289625 5.891948 8.327475 8.643499 6.330327 9.536230 9.686159 7.745485 8.799436 3.439009 8.506368 3.915307 2.165350 3.424832 1.095539 2.170882 4.960201 5.775522 10.453550 10.708907 4.644820 5.797303 9.761930 8.281482 9.566074 8.479487 5.006810 2.495478 0.000000 2.793791 5.362016 7.735233 8.844815 8.901142 7.682417 8.172858 6.369028 8.810685 9.590988 6.428228 10.145554 10.502405 7.763161 9.916689 3.943864 8.224778 3.464118 3.445466 2.198421 2.177205 1.092994 2.590348 5.651484 10.969860 11.573708 5.838185 6.833093 10.934782 8.068054 9.318584 7.879364 4.348716 4.345273 2.495518 0.000000 2.133592 6.470652 9.044623 9.017926 10.306750 8.440814 9.206414 7.075410 9.304566 10.611658 6.696359 10.706985 11.303010 7.790674 11.158900 5.143631 7.849647 4.098283 5.197579 2.783177 4.236094 2.877201 1.107272 5.765775 11.373177 12.387251 7.209938 8.239529 12.211700 7.696974 8.902626 7.241906 4.516814 6.225477 4.766002 2.382625 0.000000 2.133759 6.430651 8.578328 9.321442 9.714557 8.402349 8.940461 7.169381 9.397518 10.307944 7.072741 10.714260 11.135999 8.236445 10.670519 5.124149 8.537341 4.079120 5.177227 2.773771 4.216803 2.867692 1.107210 6.329942 11.469154 12.188501 7.120511 7.695386 11.669475 8.584335 9.570962 7.914493 4.482239 6.208033 4.748132 2.386972 1.810265 0.000000 2.047803 6.892660 9.196108 8.990560 10.412149 8.546645 9.304283 7.305884 9.309446 10.639548 6.889886 10.654796 11.266954 7.832466 11.200513 5.714962 7.842713 4.416681 6.107613 3.328664 5.362360 3.957695 1.099827 6.083810 11.272061 12.317557 7.742692 8.429557 12.223487 7.909366 8.814484 7.055696 4.455504 7.196192 6.055975 3.684259 1.804372 1.804563 0.000000 C18H16N4O 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 0 288.2187999999998 AuxInfo=1/0/N:17,23,21,19,22,13,12,11,18,15,14,10,16,20,9,8,6,7,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;;s3s6;s2s6;s4s6;s7;s8;s9;s10s12;s4s11;s5s10;s2;s14;s16;s16;s1s18;s19;s20s21;s1;s11;s12;s13;s2;s3;s15;s17;s17;s17;s18;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4128298 0.1523722 0.1197735 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= 14535 NPrTT= 75222 LenC2= 12373 LenP2D= 39097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -988.142329471147 -988.179966817780 -0.037637346633 -988.324136722725 -0.144169904946 -987.964922874920 0.359213847805 -988.419928413383 -0.455005538463 -988.443357691150 -0.023429277767 -988.446172582134 -0.002814890984 -988.446410273291 -0.000237691157 -988.446423358374 -0.000013085083 -988.446425598545 -0.000002240171 -988.446431526698 -0.000005928153 -988.446431792142 -0.000000265444 -988.446431771531 0.000000020611 -988.446431976477 -0.000000204946 -988.446431990206 -0.000000013730 -988.446431990797 -0.000000000590 -988.446431990896 -0.000000000100 -988.446431990888 0.000000000008 -988.446431991 18 9.836391990737e+02 -5.809339491327e+03 2.082502348134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629074. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 8.22D+02 1.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.64D+02 2.27D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D+00 8.34D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 8.03D-04 2.25D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D-07 3.51D-05. 16 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.54D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.92D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.273 -11.192 265.486 -9.618 -9.210 129.808 628.707 -18.153 581.876 -24.206 -32.443 231.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3932.300S 2017-07-13T08:12:05.000+02:00 -18.79915 -14.07209 -14.04598 -14.03275 -13.98726 -9.97454 -9.97212 -9.96533 -9.95741 -9.95693 -9.94601 -9.94491 -9.93326 -9.92744 -9.91991 -9.91763 -9.91642 -9.91225 -9.91103 -9.90936 -9.90869 -9.90345 -9.88687 -0.97498 -0.96173 -0.89108 -0.86003 -0.78632 -0.77588 -0.75976 -0.73064 -0.70657 -0.69687 -0.68148 -0.67684 -0.64417 -0.63948 -0.59666 -0.58344 -0.56324 -0.55939 -0.54762 -0.54390 -0.50590 -0.50097 -0.48320 -0.45949 -0.45635 -0.44661 -0.43720 -0.42997 -0.42290 -0.41892 -0.40920 -0.40013 -0.39261 -0.39213 -0.38146 -0.38076 -0.37700 -0.36270 -0.35707 -0.34447 -0.34184 -0.33919 -0.33638 -0.33263 -0.32261 -0.30730 -0.29009 -0.28748 -0.27971 -0.26401 -0.25111 -0.24497 -0.21587 -0.20638 -0.20234 -0.20018 -0.18512 -0.07536 -0.06568 -0.04317 -0.03033 -0.01029 -0.00361 0.02981 0.03827 0.05296 0.08228 0.08347 0.08829 0.09452 0.10185 0.10336 0.11710 0.11767 0.12283 0.12679 0.13722 0.13983 0.14548 0.15047 0.15557 0.15984 0.16230 0.16300 0.16658 0.17720 0.18309 0.18723 0.19195 0.19497 0.21031 0.21404 0.21984 0.22647 0.23203 0.23529 0.23646 0.24855 0.25631 0.26164 0.26642 0.26675 0.26941 0.28160 0.28567 0.29156 0.29401 0.29715 0.30356 0.30724 0.31844 0.32736 0.33038 0.33244 0.34269 0.34688 0.35443 0.35461 0.35847 0.36225 0.36907 0.37683 0.38149 0.38454 0.38776 0.39348 0.39648 0.39797 0.40309 0.40499 0.40859 0.41362 0.42071 0.42421 0.42984 0.43963 0.44122 0.45336 0.45764 0.46157 0.46769 0.48466 0.49613 0.50871 0.51119 0.51753 0.53511 0.54538 0.56021 0.56915 0.57393 0.57677 0.59341 0.60113 0.61089 0.62153 0.62580 0.62917 0.64374 0.64950 0.65964 0.67092 0.68226 0.69566 0.70397 0.71496 0.73679 0.76635 0.76843 0.78823 0.80652 0.81879 0.84484 0.85089 0.86158 0.87691 0.88777 0.90572 0.91890 0.92926 0.94132 0.96336 0.96758 0.97470 0.98425 0.99774 1.00314 1.01942 1.02975 1.03902 1.04209 1.05695 1.06658 1.07920 1.08338 1.09408 1.13378 1.14225 1.14740 1.17151 1.17463 1.18593 1.20218 1.21018 1.23182 1.27087 1.29407 1.34736 1.36870 1.38958 1.42502 1.45689 1.47725 1.50875 1.53945 1.78035 22.26771 22.31076 22.49794 22.50673 22.53385 22.54512 22.54917 22.55674 22.61842 22.63261 22.63656 22.64506 22.68186 22.69770 22.72544 22.75306 22.76871 22.79127 31.43354 31.49895 31.53795 31.56749 41.55257 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 39 O N N N N C 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 H H -0.273249 -0.549811 -0.452058 -0.047623 -0.004149 0.179513 0.134929 0.356686 -0.078365 0.186076 -0.449793 -0.345906 -0.384696 0.143308 -0.463853 0.519658 -0.793631 -0.526276 -0.485297 0.358185 -0.183276 -0.396173 -0.535775 0.271207 0.262829 0.244755 0.305910 0.341352 0.270186 0.228273 0.253937 0.228849 0.292977 0.230283 0.225020 0.245346 0.221547 0.222573 0.246532 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 N N N N C C C C C C C C C C C C C C C C C C -0.273249 -0.243900 -0.110706 -0.047623 -0.004149 0.179513 0.134929 0.356686 -0.078365 0.186076 -0.178586 -0.083078 -0.139941 0.143308 -0.193667 0.519658 -0.082572 -0.233299 -0.255014 0.358185 0.041744 -0.150827 0.154877 0.00000 -1.78056339e+00 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