Gaussian 09 GINC-KIMIK2076 CBGUSER 000205827 EM64L-G09RevD.01 15-Nov-2017 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 188.1411999999999 1 1 AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3228.inp" -scrdir="/scratch/" chk=000205827.chk nprocshared=4 mem=3GB #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 000205827 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 3 5 6 7 8 11 5 9 10 12 14 16 17 9 18 10 19 20 21 12 13 22 15 23 24 25 26 27 28 29 30 1.3697 1.4193 1.5038 1.3788 1.3812 1.3428 1.4439 1.4104 1.4133 1.3752 1.5174 1.1185 1.1182 1.3917 1.1042 1.3888 1.1044 1.0988 1.1038 1.4567 1.4893 1.0751 1.5252 1.1166 1.1133 1.0995 1.1057 1.0997 1.0955 1.0999 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 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 3 6 6 7 1 5 5 9 1 1 4 2 2 2 14 14 16 2 2 9 2 2 10 4 4 7 4 4 8 3 3 12 5 5 11 11 11 11 15 15 23 6 6 6 25 25 26 13 13 13 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 7 8 8 11 9 10 10 4 12 12 14 16 17 16 17 17 9 18 18 10 19 19 7 20 20 8 21 21 12 13 13 11 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.8288 120.0091 119.8871 120.0728 109.4106 121.4009 120.5674 118.0318 115.3744 108.6077 136.0179 110.4689 109.1454 109.2329 111.0101 111.02 105.8387 120.6679 118.2452 121.0868 120.4813 118.2524 121.2662 120.2741 120.3737 119.3522 120.4676 119.7055 119.8269 108.8232 124.3582 126.8187 105.3297 129.9566 124.7136 111.4356 110.2313 109.5867 109.6996 110.4448 105.2655 113.3005 110.4932 113.2913 105.9824 107.3131 105.9384 112.4664 110.7332 111.7892 107.1128 107.7431 106.7036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 9 9 10 10 5 5 10 10 5 5 9 9 1 1 4 4 2 2 2 16 16 16 17 17 17 2 2 18 18 2 2 19 19 3 3 13 13 3 3 3 12 12 12 11 11 11 23 23 23 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 4 12 14 16 17 14 16 17 9 18 9 18 10 19 10 19 12 13 1 12 1 12 7 20 7 20 8 21 8 21 11 22 11 22 25 26 27 25 26 27 25 26 27 4 20 4 20 4 21 4 21 5 22 5 22 15 23 24 15 23 24 28 29 30 28 29 30 28 29 30 -0.0574 -179.9577 0.0598 89.7863 -147.891 -32.6068 -88.1917 34.131 149.4152 -178.7517 1.3514 -0.7775 179.3256 178.738 -1.3674 0.7613 -179.3441 0.0338 -179.9821 -179.3599 0.6164 0.6182 -179.4056 -179.9736 0.0841 0.0478 -179.8945 179.9588 -0.0718 -0.0624 179.9069 -0.0383 -179.928 179.9844 0.0947 -61.3582 179.8902 61.2008 177.4195 58.6679 -60.0214 59.9812 -58.7703 -177.4597 0.3713 -179.6858 -179.7347 0.2082 -0.3405 179.6901 179.7681 -0.2013 0.0037 179.9008 -179.9799 -0.0828 -113.9322 8.1169 123.5195 66.0491 -171.9019 -56.4992 -61.4349 178.7633 59.9284 176.2093 56.4075 -62.4274 60.6189 -59.1829 -178.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6375 LenP2D= 21108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.16D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00432 0.00536 0.00904 0.01314 0.01322 0.01507 0.01725 0.01808 0.01851 0.01942 0.02017 0.02036 0.02056 0.02082 0.02086 0.02118 0.02133 0.04197 0.04202 0.04457 0.05213 0.05438 0.05477 0.05486 0.05694 0.05841 0.09383 0.09568 0.10780 0.12710 0.12854 0.14572 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16029 0.16179 0.16363 0.21527 0.22002 0.22025 0.22854 0.23537 0.24033 0.24651 0.24970 0.25180 0.28865 0.29490 0.30311 0.31733 0.31858 0.31999 0.32129 0.32281 0.32741 0.33066 0.33212 0.33247 0.33500 0.33700 0.33726 0.33776 0.33814 0.33962 0.34186 0.35614 0.37515 0.38337 0.40651 0.41716 0.42128 0.45002 0.46081 0.47473 0.48879 0.49952 0.50279 0.54790 RFO step: Lambda=-4.11191625D-06. 1 2 3 0.00156356 0.00000264 0.00000000 0.00000196 0.00000138 0.00000138 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.76197 2.65751 2.84905 2.60487 2.60631 2.57653 2.73822 2.69560 2.69995 2.63108 2.91009 2.08490 2.08479 2.63534 2.06391 2.63314 2.06404 2.06443 2.06455 2.71998 2.84614 2.05534 2.93243 2.08601 2.09087 2.08505 2.08506 2.08508 2.08789 2.08420 2.08476 1.88889 2.09522 2.09331 2.09365 1.83831 2.13089 2.10137 2.05092 2.02512 1.90164 2.35642 1.95074 1.87329 1.87404 1.94092 1.94144 1.87985 2.11409 2.03559 2.13349 2.11373 2.03575 2.13370 2.09697 2.11689 2.06933 2.09699 2.09782 2.08837 1.94558 2.08478 2.25274 1.85035 2.23529 2.19754 1.96337 1.89298 1.90299 1.91894 1.91333 1.86974 1.95068 1.90151 1.95075 1.88227 1.89456 1.88160 1.95203 1.91551 1.93848 1.88058 1.88978 1.88529 0.00491 3.13418 -0.00469 1.56438 -2.58627 -0.56931 -1.52902 0.60352 2.62047 -3.10048 0.04549 -0.00709 3.13888 3.09986 -0.04636 0.00642 -3.13980 -0.00337 3.12561 -3.13727 0.00068 0.00772 -3.13752 -3.13756 0.00139 0.00073 3.13968 3.13697 -0.00089 -0.00138 -3.13924 0.00259 3.14156 -3.13554 0.00342 -1.06346 3.14145 1.06397 3.12645 1.04817 -1.02931 1.03112 -1.04715 -3.12464 0.00350 -3.13552 3.14047 0.00144 -0.00217 3.13571 -3.13887 -0.00099 0.00061 -3.13843 -3.12683 0.01731 -1.98926 0.13718 2.16759 1.13721 -3.01953 -0.98912 -1.05168 -3.13787 1.06184 3.11987 1.03367 -1.04980 1.06877 -1.01742 -3.10090 -0.00035 0.00013 -0.00006 -0.00006 -0.00007 -0.00033 0.00008 0.00025 0.00021 -0.00011 -0.00031 -0.00017 -0.00017 0.00007 -0.00018 0.00011 -0.00019 -0.00010 -0.00016 0.00054 -0.00006 0.00019 -0.00019 -0.00010 -0.00005 0.00015 0.00001 0.00015 0.00021 0.00010 0.00018 0.00029 -0.00001 -0.00003 0.00004 -0.00015 0.00009 -0.00008 -0.00001 0.00019 -0.00009 -0.00010 0.00012 -0.00005 -0.00006 0.00000 0.00000 -0.00002 0.00007 -0.00008 0.00001 0.00005 -0.00009 0.00005 -0.00008 0.00011 -0.00003 -0.00006 0.00010 -0.00003 0.00020 0.00032 -0.00052 -0.00024 0.00026 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00017 0.00009 0.00013 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00014 0.00011 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00198 0.00110 -0.00007 -0.00006 -0.00003 0.00012 -0.00018 0.00028 0.00021 0.00018 0.00003 -0.00020 -0.00020 0.00007 -0.00020 0.00009 -0.00021 -0.00010 -0.00018 0.00020 0.00001 0.00019 0.00016 -0.00015 -0.00005 0.00011 0.00001 0.00011 0.00017 0.00008 0.00012 -0.00006 0.00001 0.00000 -0.00001 0.00090 -0.00002 0.00008 -0.00006 -0.00041 -0.00038 0.00078 0.00030 -0.00026 -0.00026 0.00013 0.00015 -0.00011 0.00008 -0.00017 0.00009 0.00009 -0.00019 0.00010 -0.00004 0.00008 -0.00004 -0.00006 0.00011 -0.00005 -0.00058 0.00106 -0.00050 0.00012 0.00032 -0.00044 0.00023 -0.00006 0.00000 -0.00001 0.00001 -0.00019 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00008 0.00011 -0.00001 -0.00007 -0.00007 -0.00006 -0.00321 0.00180 0.00235 -0.00007 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-3.10104 0.04532 -0.00789 3.13847 3.10037 -0.04614 0.00717 -3.13934 -0.00041 3.12812 -3.13605 0.00037 0.00876 -3.13800 -3.13760 0.00126 0.00086 3.13972 3.13695 -0.00073 -0.00156 -3.13924 0.00109 3.14013 -3.13560 0.00344 -1.06348 3.14144 1.06401 3.12605 1.04779 -1.02965 1.03157 -1.04669 -3.12412 0.00386 -3.13507 3.14041 0.00148 -0.00242 3.13529 -3.13882 -0.00111 -0.00040 -3.13952 -3.12739 0.01668 -1.99000 0.13706 2.16647 1.13597 -3.02016 -0.99075 -1.05276 -3.13906 1.06090 3.11813 1.03183 -1.05140 1.06755 -1.01874 -3.10198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000117 0.005594 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.687836e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 3 5 6 7 8 11 5 9 10 12 14 16 17 9 18 10 19 20 21 12 13 22 15 23 24 25 26 27 28 29 30 1.4616 1.4063 1.5077 1.3784 1.3792 1.3634 1.449 1.4265 1.4288 1.3923 1.54 1.1033 1.1032 1.3946 1.0922 1.3934 1.0922 1.0924 1.0925 1.4394 1.5061 1.0876 1.5518 1.1039 1.1064 1.1034 1.1034 1.1034 1.1049 1.1029 1.1032 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 3 6 6 7 1 5 5 9 1 1 4 2 2 2 14 14 16 2 2 9 2 2 10 4 4 7 4 4 8 3 3 12 5 5 11 11 11 11 15 15 23 6 6 6 25 25 26 13 13 13 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 7 8 8 11 9 10 10 4 12 12 14 16 17 16 17 17 9 18 18 10 19 19 7 20 20 8 21 21 12 13 13 11 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.2253 120.0474 119.9377 119.9573 105.3272 122.0908 120.3996 117.5093 116.0309 108.9558 135.0131 111.7693 107.3316 107.3744 111.2066 111.2365 107.7077 121.1286 116.6309 122.24 121.1079 116.6398 122.2517 120.1473 121.2887 118.5639 120.1484 120.1962 119.6551 111.4737 119.4493 129.0723 106.0172 128.0728 125.9098 112.4928 108.46 109.0333 109.9471 109.6259 107.128 111.7658 108.9487 111.7699 107.8461 108.5505 107.8075 111.8431 109.7504 111.0668 107.7492 108.2766 108.0192 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 5 3 3 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 9 9 10 10 5 5 10 10 5 5 9 9 1 1 4 4 2 2 2 16 16 16 17 17 17 2 2 18 18 2 2 19 19 3 3 13 13 3 3 3 12 12 12 11 11 11 23 23 23 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 11 4 12 14 16 17 14 16 17 9 18 9 18 10 19 10 19 12 13 1 12 1 12 7 20 7 20 8 21 8 21 11 22 11 22 25 26 27 25 26 27 25 26 27 4 20 4 20 4 21 4 21 5 22 5 22 15 23 24 15 23 24 28 29 30 28 29 30 28 29 0.2812 179.5755 -0.2685 89.6321 -148.1824 -32.6192 -87.6066 34.579 150.1421 -177.6446 2.6064 -0.4065 179.8445 177.609 -2.6563 0.3678 -179.8974 -0.1932 179.084 -179.7524 0.039 0.4421 -179.7666 -179.7691 0.0796 0.0417 179.8905 179.7352 -0.0509 -0.0791 -179.8651 0.1484 179.9979 -179.6533 0.1961 -60.9317 179.9918 60.9607 179.1324 60.056 -58.9751 59.079 -59.9974 -179.0285 0.2006 -179.6522 179.9354 0.0826 -0.1242 179.663 -179.8438 -0.0566 0.0349 -179.8188 -179.1544 0.992 -113.9763 7.86 124.1938 65.1573 -173.0064 -56.6726 -60.2567 -179.7866 60.8389 178.7552 59.2252 -60.1493 61.2362 -58.2938 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 188.1411999999999 AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018875 0.000000 1.369726 6.309192 0.000000 2.419905 2.806209 3.583837 0.000000 1.419332 4.250107 2.254133 1.443936 0.000000 6.482757 1.503802 7.792991 4.309780 5.753668 0.000000 4.848251 1.378750 5.987054 2.430077 3.759088 2.497261 0.000000 4.160316 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2.189815 10.532200 10.544168 8.809975 8.778312 6.447507 6.382620 4.056396 0.000000 4.294014 8.234920 3.215153 5.499895 4.152466 9.710424 7.423332 7.878353 6.039879 6.603852 2.139972 2.958777 1.106442 10.218122 2.187597 10.277809 10.020389 8.041622 8.772452 5.585164 6.610884 3.080231 1.778243 0.000000 7.213542 2.812034 8.511637 5.044253 6.379588 2.202042 3.174994 3.766121 4.323970 4.783222 8.497185 7.272192 9.847195 1.103362 10.539941 3.119244 2.557525 3.003981 4.033086 4.940648 5.658697 7.258276 10.546635 9.853307 0.000000 8.235323 3.465607 9.628696 6.136019 7.550894 2.166186 4.275584 4.260708 5.562556 5.549544 9.767942 8.589365 11.186740 1.103364 11.832018 2.520551 2.520589 4.137415 4.110411 6.309869 6.303493 8.669193 11.835950 11.307822 1.783535 0.000000 6.885159 2.812328 8.273669 5.044744 6.373986 2.202104 3.789194 3.147601 4.803162 4.302086 8.546317 7.502465 9.987205 1.103377 10.792075 2.556533 3.119495 4.070603 2.953063 5.679452 4.920568 7.743314 10.535832 10.117658 1.791499 1.783109 0.000000 4.813481 8.090952 4.017861 5.532946 4.359792 9.526627 7.156423 7.913120 5.819832 6.748599 2.831759 3.105076 2.214619 10.353894 1.104863 10.038139 9.610855 7.648623 8.866764 5.220298 6.921662 2.868474 3.119173 2.561066 10.060291 11.381409 10.472397 0.000000 5.608262 9.571525 4.432609 6.865226 5.528609 11.046436 8.727267 9.233535 7.354707 7.962838 3.486559 4.328065 2.186575 11.817464 1.102913 11.514632 11.220804 9.294224 10.120574 6.833239 7.941269 4.331232 2.519299 2.509700 11.539796 12.874561 11.828292 1.783284 0.000000 4.513184 8.503285 3.493000 5.845632 4.561150 9.971361 7.805337 8.061892 6.483523 6.798197 2.823703 3.638971 2.203586 10.883990 1.103207 10.311747 10.171146 8.468214 8.882090 6.148415 6.709882 3.908490 2.545261 3.109999 10.752257 11.918859 10.887013 1.789494 1.785006 0.000000 2.1460509 0.2248490 0.2108341 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6351 LenP2D= 21017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.638072207424 -649.709540935572 -0.071468728148 -649.772550214305 -0.063009278733 -649.334875316021 0.437674898284 -649.833223837353 -0.498348521332 -649.864769125542 -0.031545288189 -649.872755290770 -0.007986165228 -649.873436092869 -0.000680802100 -649.873489393169 -0.000053300300 -649.873492805540 -0.000003412370 -649.873493058413 -0.000000252873 -649.873492344274 0.000000714139 -649.873493443750 -0.000001099476 -649.873493464769 -0.000000021019 -649.873493482988 -0.000000018219 -649.873493484102 -0.000000001114 -649.873493484216 -0.000000000114 -649.873493484227 -0.000000000011 -649.873493484209 0.000000000018 -649.873493484 19 6.470423236633e+02 -3.339275868905e+03 1.120489604908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38256673e+00 1.41740150e+00 -2.34264076e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031995950 0.006142348 -0.004081448 0.002492348 -0.000263614 -0.005395660 -0.049649957 -0.025717667 0.005761204 -0.010937248 0.000232314 0.001244439 0.016093046 -0.003228203 -0.001975257 0.006809521 0.000649389 -0.013491883 0.002934864 0.007394800 -0.000402978 0.005261796 -0.005034786 -0.000703549 0.000009990 0.013827846 0.000589549 -0.001525025 -0.017730701 0.000663023 0.018501656 0.018140129 0.001994338 -0.015370274 -0.005590874 0.001174805 -0.011166775 -0.010539720 0.013523322 0.013042962 0.000316463 0.011840798 -0.008593239 0.004486926 -0.008386133 -0.006538913 0.005238928 0.005307942 -0.005870067 -0.006127097 0.004879278 -0.000789484 -0.008944775 -0.000405917 -0.002099863 0.008826079 -0.000152496 0.004078617 -0.002580463 -0.000446365 0.004366512 0.006344813 -0.000442566 0.002139873 0.008767978 -0.000066826 0.006757375 0.003758520 -0.002266250 0.001848911 -0.001338316 -0.003729091 -0.003042723 0.003197626 -0.000125418 -0.000939865 0.000034183 -0.002753943 -0.002620768 -0.003414574 -0.000386267 0.003915690 0.005225965 -0.001010287 -0.002190708 0.000922991 0.001531374 0.001085800 -0.002996509 -0.002287738 0.049649957 0.009474777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.881513366219 -649.881582182144 -0.000068815925 -649.881575436824 0.000006745321 -649.881584568452 -0.000009131629 -649.881584875016 -0.000000306564 -649.881584969592 -0.000000094576 -649.881584973565 -0.000000003973 -649.881584974766 -0.000000001201 -649.881584974912 -0.000000000146 -649.881584974935 -0.000000000023 -649.881584974947 -0.000000000011 -649.881584975 11 6.467399178237e+02 -3.325434062820e+03 1.113828657022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 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 -18.974126 -14.260671 -14.180812 -10.134714 -10.132631 -10.119643 -10.116693 -10.105245 -10.096967 -10.090989 -10.073679 -10.059651 -10.034789 -10.014289 -9.984417 -1.167697 -1.098193 -0.950807 -0.927148 -0.891442 -0.874084 -0.843444 -0.800149 -0.776448 -0.772927 -0.729235 -0.697560 -0.685733 -0.655670 -0.638255 -0.622337 -0.601493 -0.593849 -0.577108 -0.574923 -0.555246 -0.549061 -0.542049 -0.525243 -0.513355 -0.501816 -0.494507 -0.484877 -0.478112 -0.468268 -0.463358 -0.452368 -0.440502 -0.425389 -0.414639 -0.405822 -0.380429 -0.378921 -0.365579 -0.269978 -0.227402 -0.179928 -0.127420 -0.111133 -0.089644 -0.070698 -0.059898 -0.057474 -0.041391 -0.038995 -0.036078 -0.024232 -0.012698 -0.003066 0.002645 0.016517 0.023119 0.027678 0.037499 0.052239 0.052557 0.054824 0.055728 0.067327 0.069336 0.078597 0.086690 0.091870 0.099873 0.104343 0.111051 0.117065 0.126884 0.135075 0.138967 0.140454 0.156132 0.162118 0.167671 0.173122 0.182461 0.187095 0.192698 0.194060 0.202644 0.209859 0.219246 0.227127 0.234301 0.244388 0.250496 0.266774 0.276282 0.278563 0.285019 0.304400 0.310355 0.317102 0.322563 0.333583 0.344938 0.359484 0.376081 0.393482 0.402951 0.414808 0.429111 0.459591 0.471976 0.476189 0.495450 0.504668 0.512144 0.535689 0.581466 0.623678 0.629791 0.666903 0.718658 0.720577 0.742402 0.759157 0.763776 0.785271 0.816036 0.832039 0.848636 0.867109 0.877532 0.882403 0.914630 0.930855 0.936456 0.961328 0.978100 0.983003 0.991877 1.006446 1.027361 1.033904 1.037053 1.062137 1.135708 1.160130 1.178979 1.238699 1.251031 1.285298 1.356523 1.620028 22.138537 22.320110 22.323648 22.350185 22.358631 22.468982 22.475119 22.503832 22.514918 22.542681 22.550841 22.602624 31.269424 31.343814 41.376935 29.115534 22.045660 22.047476 15.954847 15.954994 15.954050 15.952879 15.958374 15.953250 15.953109 15.953352 15.952852 15.956814 15.957154 15.957579 2.398176 1.906117 1.721925 2.020043 1.702160 1.677362 1.711156 1.474999 1.656591 1.599386 1.443211 1.574773 1.530110 1.468680 1.394428 1.553000 1.499243 1.296624 1.191798 1.282035 1.421972 1.113114 1.419621 1.498321 1.353404 1.267015 1.301149 1.201252 1.147813 1.903004 1.091421 1.476506 1.538408 1.196028 1.216167 1.161780 2.033523 1.694547 1.565175 1.747302 1.457617 2.026686 1.761566 2.781660 1.802558 1.810414 1.405110 1.484969 1.398869 1.297347 1.794623 1.412062 1.317811 1.385393 1.148860 1.099575 1.180704 1.143629 1.102800 1.960576 1.247476 1.337366 1.468660 1.151882 1.081569 1.316438 1.219413 1.231630 1.368268 1.201689 1.303607 1.118206 1.301666 1.238378 1.787868 1.451961 1.528686 1.924508 1.352371 1.954021 1.474801 1.494489 1.519973 1.580105 1.696337 2.150550 1.596290 1.917316 2.005373 1.668668 2.142385 2.193841 1.795837 1.841707 1.907007 2.200000 2.096466 1.578222 2.062638 2.159462 2.352795 1.876013 2.806794 1.930845 1.800562 2.369477 2.516745 2.260556 1.991589 1.971350 1.867098 2.170410 2.373784 2.605265 2.194717 2.393735 2.363714 2.612497 2.737570 2.508746 2.910489 2.745200 2.856597 2.813822 2.983611 2.981502 2.888511 2.856462 2.980998 3.002799 2.754196 2.489397 2.646137 2.568162 2.643306 2.507798 2.856067 2.723214 2.824088 2.744543 2.664493 2.828988 2.789905 2.821601 3.002047 2.829821 2.808893 3.830423 3.502342 5.328409 57.407688 57.406261 57.402771 57.411449 57.410756 57.385712 57.399709 57.401590 57.400371 57.383667 57.385471 57.387844 80.072176 80.065664 105.841445 6.467399178237D+02 PT1239.500S 2017-11-15T14:15:26.000+01:00 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.197414 -0.056209 0.005813 0.328241 0.265664 -0.353750 -0.156730 -0.153820 -0.283738 -0.265973 0.236682 -0.464802 -0.491058 -0.649318 -0.671918 0.255152 0.252473 0.288757 0.292257 0.265689 0.304706 0.287018 0.258130 0.235860 0.244215 0.267597 0.245990 0.215494 0.253084 0.241906 1.00000 -10.11964 -10.11669 -10.10525 -10.09697 -10.09099 -10.07368 -10.05965 -10.03479 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13263 0.85892 0.97769 0.92243 0.98318 1.13194 1.22703 0.24737 0.30114 0.44282 1.15930 0.83096 0.84721 0.67560 1.01167 1.00249 1.04461 0.08925 0.02276 0.37509 1.16052 0.82940 0.95806 0.86102 0.69824 1.09092 0.88793 0.05566 0.19803 0.26994 1.17441 0.81380 0.76545 0.46175 0.92204 0.93331 0.73335 -0.09926 -0.22555 0.20590 1.17438 0.81383 0.77345 0.35477 0.92732 0.78180 0.85102 -0.12600 -0.03317 0.20065 1.17436 0.81422 0.74185 0.64915 0.69620 0.98920 0.93998 0.03073 0.20765 0.10647 1.17440 0.81409 0.76987 0.48146 0.93215 0.88796 0.76377 0.05422 0.08949 0.19150 1.17441 0.81412 0.77079 0.48397 0.95637 0.86532 0.76075 0.07188 0.06484 0.19257 1.17433 0.81398 0.75178 0.58860 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AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000205827 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 1 1 AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3733.inp" -scrdir="/scratch/" chk=000205827-Freq.chk nprocshared=4 mem=3GB #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 000205827 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001134 0.000213 0.106790 0.031480 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.607830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.9838797978 180 420 180 54 54 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 30 30 30 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 0 188.1411999999999 AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.040155 0.000000 1.461569 6.419952 0.000000 2.421939 2.824072 3.672047 0.000000 1.406292 4.272955 2.323684 1.449002 0.000000 6.507831 1.507651 7.907987 4.331046 5.779888 0.000000 4.865100 1.378438 6.087471 2.444933 3.783196 2.500857 0.000000 4.182716 1.379201 5.632872 2.445944 3.770341 2.500128 2.387672 0.000000 3.753169 2.415043 4.839341 1.426451 2.516055 3.793188 1.394565 2.788096 0.000000 2.789342 2.414440 4.240484 1.428754 2.497233 3.791555 2.787441 1.393396 2.441070 0.000000 2.246920 6.524705 1.363440 3.703769 2.261898 8.030840 5.909327 6.002792 4.544966 4.669599 0.000000 2.277772 5.356749 2.316791 2.625242 1.392309 6.845252 4.588725 5.058628 3.199423 3.857236 1.439352 0.000000 3.688532 7.963516 2.479222 5.160087 3.738440 9.464569 7.248075 7.498970 5.858638 6.174125 1.506110 2.659485 0.000000 7.171323 2.523209 8.550894 5.076945 6.476412 1.539956 3.333816 3.314765 4.549633 4.534033 8.682227 7.516684 10.100071 0.000000 4.603159 8.500002 3.538658 5.797681 4.475425 9.977179 7.689971 8.149546 6.322053 6.886724 2.542557 3.316635 1.551774 10.778651 0.000000 6.758641 2.116905 8.197025 4.789494 6.209221 1.103283 3.324440 2.615072 4.494924 3.986007 8.464886 7.375873 9.932232 2.194964 10.424822 0.000000 7.092250 2.117419 8.437043 4.790120 6.216112 1.103221 2.608298 3.331260 3.982893 4.499436 8.416749 7.144003 9.793415 2.195294 10.166102 1.781786 0.000000 5.866851 2.107744 7.016153 3.450996 4.692819 2.643920 1.092173 3.354256 2.182362 3.878270 6.698195 5.310019 7.948502 3.358015 8.294798 3.602411 2.340163 0.000000 4.850646 2.108574 6.310975 3.452381 4.674676 2.642577 3.354250 1.092242 3.879003 2.181483 6.843414 6.016316 8.349199 3.324839 9.035877 2.354172 3.612552 4.212512 0.000000 4.164584 3.389901 4.987115 2.201552 2.779212 4.644153 2.143625 3.879770 1.092447 3.447575 4.392476 2.956882 5.522191 5.334770 5.860774 5.425999 4.652752 2.499799 4.969873 0.000000 2.433585 3.397364 3.866288 2.192055 2.728641 4.654056 3.879708 2.154423 3.440347 1.092513 4.599249 4.111545 6.085997 5.323701 6.887377 4.673554 5.442341 4.970051 2.516942 4.369999 0.000000 3.336053 5.542347 3.355451 3.092425 2.233640 6.966846 4.544951 5.509499 3.177951 4.474511 2.256337 1.087641 3.040322 7.624438 3.407421 7.609435 7.119221 5.068012 6.541893 2.573984 4.923771 0.000000 3.952102 8.627737 2.534483 5.804116 4.355641 10.133775 8.037077 8.017303 6.668889 6.645630 2.130674 3.507299 1.103871 10.742783 2.189815 10.532201 10.544168 8.809976 8.778312 6.447508 6.382620 4.056396 0.000000 4.294014 8.234920 3.215153 5.499894 4.152465 9.710424 7.423331 7.878353 6.039879 6.603851 2.139972 2.958777 1.106441 10.218121 2.187597 10.277808 10.020389 8.041621 8.772451 5.585164 6.610883 3.080230 1.778242 0.000000 7.213541 2.812034 8.511637 5.044253 6.379588 2.202043 3.174994 3.766121 4.323970 4.783222 8.497185 7.272192 9.847195 1.103362 10.539940 3.119243 2.557525 3.003981 4.033086 4.940648 5.658697 7.258277 10.546635 9.853306 0.000000 8.235322 3.465607 9.628696 6.136018 7.550894 2.166186 4.275584 4.260707 5.562556 5.549544 9.767941 8.589365 11.186739 1.103364 11.832017 2.520550 2.520588 4.137414 4.110410 6.309869 6.303493 8.669193 11.835950 11.307821 1.783535 0.000000 6.885159 2.812328 8.273670 5.044745 6.373987 2.202105 3.789194 3.147602 4.803162 4.302086 8.546317 7.502465 9.987204 1.103376 10.792075 2.556533 3.119494 4.070602 2.953063 5.679452 4.920568 7.743314 10.535832 10.117658 1.791499 1.783108 0.000000 4.813481 8.090952 4.017862 5.532945 4.359792 9.526627 7.156423 7.913119 5.819831 6.748598 2.831759 3.105076 2.214618 10.353894 1.104862 10.038139 9.610855 7.648623 8.866764 5.220298 6.921661 2.868474 3.119173 2.561066 10.060290 11.381408 10.472397 0.000000 5.608263 9.571525 4.432610 6.865226 5.528609 11.046437 8.727268 9.233536 7.354708 7.962838 3.486560 4.328066 2.186576 11.817464 1.102914 11.514633 11.220804 9.294225 10.120574 6.833239 7.941270 4.331232 2.519299 2.509700 11.539796 12.874561 11.828292 1.783284 0.000000 4.513185 8.503285 3.493001 5.845631 4.561150 9.971361 7.805337 8.061892 6.483522 6.798197 2.823703 3.638972 2.203587 10.883990 1.103207 10.311747 10.171146 8.468214 8.882090 6.148415 6.709882 3.908490 2.545261 3.109999 10.752257 11.918858 10.887013 1.789494 1.785006 0.000000 C12H15N2O(1+) 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 0 188.1411999999999 AuxInfo=1/0/N:15,14,13,6,9,10,7,8,12,4,11,5,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:30ONN2C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s1;;s1s4;s2;s2;s2;s4s7;s4s8;s3;s5s11;s11;s6;s13;s6;s6;s7;s8;s9;s10;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1460504 0.2248491 0.2108341 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= 7260 NPrTT= 36945 LenC2= 6351 LenP2D= 21017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.655756774989 -649.716472425618 -0.060715650629 -649.773084462250 -0.056612036631 -649.367125844175 0.405958618074 -649.847166497150 -0.480040652975 -649.879207080835 -0.032040583685 -649.880975848192 -0.001768767357 -649.881354851161 -0.000379002969 -649.881388045021 -0.000033193860 -649.881391263939 -0.000003218918 -649.881393721207 -0.000002457268 -649.881577290576 -0.000183569369 -649.881577440228 -0.000000149653 -649.881577383141 0.000000057088 -649.881577575372 -0.000000192231 -649.881577587376 -0.000000012004 -649.881577587746 -0.000000000370 -649.881577587841 -0.000000000095 -649.881577587846 -0.000000000005 -649.881577588 19 6.467399706788e+02 -3.325434118902e+03 1.113828690838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663878. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.32D-15 1.08D-09 XBig12= 9.32D+02 2.66D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 3.36D+02 4.84D+00. 90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 1.25D+00 1.07D-01. 90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 5.40D-04 2.41D-03. 55 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 4.88D-08 1.76D-05. 5 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 1.95D-12 1.62D-07. 1 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 5.70D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.142 1.934 130.185 10.131 -4.347 80.707 529.557 20.175 293.507 38.467 -17.539 125.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327S 2017-11-15T14:21:57.000+01:00 -18.97412 -14.26068 -14.18081 -10.13471 -10.13264 -10.11964 -10.11669 -10.10524 -10.09696 -10.09099 -10.07368 -10.05965 -10.03478 -10.01429 -9.98441 -1.16769 -1.09820 -0.95081 -0.92715 -0.89144 -0.87408 -0.84344 -0.80015 -0.77645 -0.77293 -0.72924 -0.69756 -0.68573 -0.65567 -0.63825 -0.62234 -0.60149 -0.59385 -0.57711 -0.57492 -0.55524 -0.54905 -0.54205 -0.52524 -0.51335 -0.50182 -0.49450 -0.48487 -0.47811 -0.46827 -0.46336 -0.45237 -0.44050 -0.42539 -0.41464 -0.40582 -0.38043 -0.37892 -0.36558 -0.26998 -0.22741 -0.17993 -0.12742 -0.11113 -0.08964 -0.07069 -0.05990 -0.05747 -0.04139 -0.03900 -0.03607 -0.02423 -0.01270 -0.00306 0.00265 0.01651 0.02310 0.02769 0.03750 0.05223 0.05255 0.05483 0.05572 0.06733 0.06933 0.07860 0.08669 0.09187 0.09987 0.10437 0.11106 0.11708 0.12689 0.13506 0.13897 0.14046 0.15613 0.16212 0.16766 0.17312 0.18247 0.18710 0.19270 0.19409 0.20269 0.20986 0.21923 0.22714 0.23432 0.24440 0.25049 0.26680 0.27630 0.27856 0.28502 0.30441 0.31036 0.31712 0.32256 0.33357 0.34495 0.35950 0.37609 0.39347 0.40296 0.41481 0.42910 0.45959 0.47197 0.47618 0.49549 0.50464 0.51216 0.53571 0.58143 0.62366 0.62980 0.66690 0.71864 0.72058 0.74241 0.75916 0.76377 0.78528 0.81604 0.83203 0.84868 0.86710 0.87756 0.88243 0.91460 0.93086 0.93645 0.96133 0.97811 0.98300 0.99185 1.00644 1.02734 1.03390 1.03704 1.06214 1.13571 1.16014 1.17899 1.23868 1.25107 1.28529 1.35652 1.62002 22.13854 22.32011 22.32365 22.35019 22.35864 22.46899 22.47512 22.50383 22.51492 22.54269 22.55084 22.60263 31.26942 31.34381 41.37694 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.225160 -0.059018 -0.009724 0.314814 0.281986 -0.349566 -0.158898 -0.155046 -0.280746 -0.265046 0.250839 -0.450343 -0.488856 -0.627279 -0.659447 0.254238 0.250758 0.288258 0.291595 0.267509 0.307912 0.277331 0.258369 0.236724 0.239051 0.265843 0.240871 0.212514 0.251223 0.239295 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.225160 -0.059018 -0.009724 0.314814 0.281986 0.155429 0.129360 0.136549 -0.013237 0.042867 0.250839 -0.173013 0.006237 0.118486 0.043585 1.00000 -3.37951945e+00 -1.49913353e+00 -1.06528618e-01 2.81141932e+02 1.93381262e+00 1.30185425e+02 1.01306206e+01 -4.34657289e+00 8.07072288e+01 -26.3955 -0.0002 0.0007 0.0007 4.3580 6.4128 17.3745 40.3011 43.4233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7292 40.0151 43.3897 66.9771 95.8904 108.7281 168.3097 197.2813 216.3037 227.7588 301.4571 308.9213 363.5730 384.3524 404.7335 425.6998 466.4605 523.2524 579.7732 632.0930 645.8818 660.4990 687.4694 736.1517 765.3674 785.4142 790.7575 823.2885 852.7160 859.1363 873.1991 919.4518 945.4855 970.1323 974.4204 991.4085 1004.9455 1012.5214 1039.9823 1056.0981 1071.5611 1077.6961 1084.5857 1155.9735 1157.7516 1193.2953 1223.6966 1234.1103 1250.6017 1258.1673 1314.2781 1328.1551 1334.8942 1379.6736 1386.6075 1394.5005 1402.3298 1427.1380 1463.8000 1467.5667 1468.3778 1469.9376 1477.5531 1480.1283 1485.6680 1502.5364 1540.8801 1592.8423 1643.1539 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