Gaussian 09 GINC-KIMIK2020 CBGUSER 000100310 EM64L-G09RevD.01 25-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 226.12139999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1480.inp" -scrdir="/scratch/" chk=000100310.chk nprocshared=4 mem=7GB #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 000100310 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 10 12 8 29 11 30 11 12 7 12 21 8 11 18 19 20 10 13 14 22 23 15 24 16 25 17 26 17 27 28 1.432 1.3666 1.4224 0.9724 1.3589 0.9809 1.2242 1.2267 1.4424 1.3803 1.0161 1.5217 1.5144 1.0962 1.0949 1.0949 1.5005 1.3905 1.3903 1.0971 1.0972 1.3949 1.0864 1.3949 1.0866 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 11 7 7 12 6 6 6 8 8 11 2 2 2 7 7 19 10 10 13 1 1 1 9 9 22 3 3 4 1 1 5 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 29 30 12 21 21 8 11 18 11 18 18 7 19 20 19 20 20 13 14 14 9 22 23 22 23 23 4 7 7 5 6 6 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 115.8524 107.0366 111.8637 123.7997 118.648 117.5407 111.6611 107.338 108.1846 110.5509 110.0813 108.9278 109.1736 108.2337 108.3561 110.9323 111.0351 109.0308 119.6852 119.681 120.6338 109.045 109.7113 109.7066 110.2147 110.225 107.9255 122.8852 111.9187 125.1556 124.5767 109.7649 125.6584 119.6867 120.929 119.3842 119.6853 120.9398 119.3748 119.9959 120.013 119.9911 119.9971 120.0151 119.9878 120.0011 120.002 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 29 29 29 30 30 12 12 12 21 21 21 7 7 21 21 6 6 6 11 11 11 18 18 18 6 6 8 8 18 18 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 12 12 8 8 8 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 22 23 5 6 7 19 20 4 7 8 11 18 8 11 18 1 5 1 5 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 1 22 23 1 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 179.9996 59.2039 -59.1949 -0.0004 179.9989 -179.9705 -59.1203 58.9807 0.8138 178.606 91.4908 -147.1982 -29.7962 -87.2435 34.0675 151.4695 179.9951 -0.0057 -1.2577 178.7416 58.1877 -61.0008 177.5903 -61.241 179.5705 58.1616 178.3678 59.1794 -62.2295 146.382 -35.8857 -91.612 86.1202 29.4664 -152.8014 -90.0236 30.4634 149.4887 90.0098 -149.5031 -30.4778 -179.9777 0.1543 -0.0115 -179.8795 179.978 -0.1566 0.0118 179.8772 0.007 -179.964 179.8771 -0.0939 -0.0076 179.9573 -179.8751 0.0897 -0.0029 -179.9897 179.9681 -0.0187 0.0032 179.99 -179.9617 0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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= 8256 NPrTT= 42591 LenC2= 7017 LenP2D= 22739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.01D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00286 0.00510 0.00542 0.00853 0.00873 0.01366 0.01622 0.02045 0.02156 0.02157 0.02157 0.02157 0.02159 0.02169 0.02185 0.02189 0.02212 0.02251 0.04408 0.04835 0.05497 0.05866 0.06235 0.06558 0.06672 0.06980 0.07497 0.10901 0.11326 0.13523 0.13744 0.15600 0.15921 0.15996 0.16000 0.16000 0.16000 0.16153 0.16663 0.18112 0.19026 0.21966 0.22000 0.22031 0.22311 0.22825 0.23508 0.24539 0.24762 0.24975 0.25568 0.26046 0.26631 0.29700 0.32218 0.33290 0.33994 0.34041 0.34131 0.34295 0.34417 0.35216 0.35236 0.35267 0.35270 0.35383 0.37062 0.39517 0.42266 0.42295 0.42765 0.44998 0.46470 0.46560 0.47133 0.48005 0.48522 0.51012 0.51555 0.52378 0.53102 0.90635 0.93564 RFO step: Lambda=-4.39948840D-08. 1 2 3 0.00219910 0.00000247 0.00000000 0.00000133 0.00000047 0.00000047 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 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 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 2.83716 2.65451 2.77267 1.86734 2.63346 1.87995 2.35719 2.38794 2.75701 2.59430 1.93229 2.92249 2.88820 2.09213 2.09251 2.09390 2.85092 2.67919 2.67847 2.08739 2.08714 2.66902 2.07248 2.66970 2.07260 2.67330 2.07047 2.67266 2.07047 2.07088 1.99639 1.92225 1.91189 2.10300 2.07370 2.10641 1.98313 1.88787 1.90929 1.92452 1.86133 1.89615 1.85247 1.96021 1.94357 1.88650 1.89934 1.91887 2.10290 2.10341 2.07687 1.87428 1.88399 1.88642 1.96290 1.96239 1.89088 2.15131 1.93277 2.19909 2.17545 1.91979 2.18794 2.10464 2.08501 2.09352 2.10492 2.08534 2.09292 2.09470 2.09358 2.09490 2.09443 2.09381 2.09494 2.09079 2.09607 2.09632 -3.13991 1.02290 -1.01877 0.00768 -3.13173 -2.98929 -0.93133 1.22947 -0.04606 3.10288 1.35747 -2.78277 -0.72022 -1.77089 0.37206 2.43461 3.14022 0.00084 -0.01486 3.12894 1.18503 -0.92127 -3.00467 -0.93763 -3.04394 1.15585 -2.99324 1.18364 -0.89976 3.04907 -0.08493 -1.05587 2.09331 0.97815 -2.15585 -1.52691 0.54324 2.68342 1.61247 -2.60057 -0.46038 3.13522 -0.00129 -0.00419 -3.14070 -3.13594 0.00111 0.00347 3.14052 0.00260 -3.14138 3.13909 -0.00489 -0.00117 -3.14113 -3.13820 0.00503 -0.00024 3.13886 -3.13944 -0.00033 -0.00047 -3.13957 3.13949 0.00039 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00021 0.00001 0.00004 0.00001 -0.00004 -0.00004 -0.00009 0.00012 -0.00003 -0.00013 0.00014 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00013 0.00007 0.00003 0.00013 -0.00013 -0.00004 0.00018 -0.00008 0.00003 0.00005 -0.00016 -0.00004 -0.00002 -0.00019 0.00007 0.00014 0.00006 -0.00011 0.00011 0.00000 0.00001 -0.00004 -0.00004 -0.00012 0.00014 0.00003 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00187 0.00203 0.00203 -0.00004 -0.00005 0.00202 0.00206 0.00198 -0.00016 0.00011 0.00239 0.00253 0.00240 0.00028 0.00042 0.00029 -0.00106 -0.00107 0.00109 0.00109 0.00025 0.00027 0.00008 0.00002 0.00003 -0.00015 0.00017 0.00018 -0.00001 0.00038 0.00066 0.00048 0.00075 0.00046 0.00074 -0.00116 -0.00126 -0.00120 -0.00118 -0.00128 -0.00122 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00003 -0.00007 0.00001 -0.00004 0.00000 0.00005 0.00005 0.00003 -0.00011 0.00002 0.00013 -0.00015 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00015 -0.00009 0.00001 -0.00017 0.00017 -0.00004 -0.00010 0.00005 0.00008 -0.00003 0.00005 0.00020 -0.00002 0.00002 -0.00014 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00006 0.00006 -0.00003 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00049 0.00049 -0.00038 -0.00051 0.00173 0.00168 0.00161 -0.00006 -0.00019 0.00048 0.00048 0.00051 -0.00014 -0.00014 -0.00011 -0.00049 -0.00061 0.00014 0.00001 -0.00039 -0.00040 -0.00026 -0.00029 -0.00031 -0.00016 -0.00037 -0.00038 -0.00024 -0.00027 -0.00041 -0.00034 -0.00047 -0.00031 -0.00044 -0.00097 -0.00105 -0.00109 -0.00097 -0.00104 -0.00109 -0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00015 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00003 -0.00007 0.00008 -0.00003 0.00011 0.00002 -0.00012 0.00016 -0.00004 -0.00017 -0.00007 0.00013 0.00001 -0.00011 0.00012 -0.00001 -0.00001 -0.00005 0.00004 -0.00018 0.00020 0.00000 0.00005 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00227 0.00252 0.00253 -0.00043 -0.00055 0.00375 0.00374 0.00359 -0.00021 -0.00008 0.00286 0.00301 0.00291 0.00013 0.00028 0.00017 -0.00155 -0.00168 0.00123 0.00110 -0.00014 -0.00014 -0.00018 -0.00027 -0.00027 -0.00032 -0.00020 -0.00020 -0.00025 0.00011 0.00025 0.00014 0.00028 0.00016 0.00030 -0.00213 -0.00231 -0.00229 -0.00215 -0.00233 -0.00231 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00005 0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 2.83718 2.65446 2.77282 1.86737 2.63345 1.87996 2.35720 2.38795 2.75695 2.59431 1.93228 2.92249 2.88819 2.09216 2.09250 2.09389 2.85089 2.67918 2.67849 2.08739 2.08714 2.66901 2.07248 2.66969 2.07261 2.67327 2.07047 2.67268 2.07048 2.07088 1.99640 1.92227 1.91188 2.10303 2.07367 2.10645 1.98305 1.88795 1.90927 1.92462 1.86135 1.89603 1.85262 1.96017 1.94340 1.88643 1.89947 1.91889 2.10279 2.10353 2.07687 1.87427 1.88394 1.88646 1.96272 1.96259 1.89088 2.15136 1.93272 2.19908 2.17548 1.91979 2.18792 2.10468 2.08499 2.09351 2.10489 2.08532 2.09296 2.09468 2.09359 2.09491 2.09446 2.09379 2.09494 2.09080 2.09609 2.09630 -3.13764 1.02542 -1.01625 0.00725 -3.13228 -2.98554 -0.92759 1.23306 -0.04627 3.10281 1.36033 -2.77976 -0.71732 -1.77076 0.37234 2.43478 3.13867 -0.00085 -0.01363 3.13004 1.18490 -0.92141 -3.00486 -0.93790 -3.04421 1.15553 -2.99344 1.18344 -0.90000 3.04918 -0.08468 -1.05573 2.09360 0.97831 -2.15555 -1.52904 0.54093 2.68113 1.61032 -2.60289 -0.46269 3.13519 -0.00127 -0.00420 -3.14067 -3.13592 0.00116 0.00347 3.14055 0.00261 -3.14136 3.13906 -0.00492 -0.00116 -3.14110 -3.13822 0.00502 -0.00024 3.13885 -3.13945 -0.00036 -0.00048 -3.13957 3.13946 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.009044 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690831e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 10 12 8 29 11 30 11 12 7 12 21 8 11 18 19 20 10 13 14 22 23 15 24 16 25 17 26 17 27 28 1.5014 1.4047 1.4672 0.9882 1.3936 0.9948 1.2474 1.2636 1.4589 1.3728 1.0225 1.5465 1.5284 1.1071 1.1073 1.108 1.5086 1.4178 1.4174 1.1046 1.1045 1.4124 1.0967 1.4127 1.0968 1.4146 1.0956 1.4143 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 8 11 7 7 12 6 6 6 8 8 11 2 2 2 7 7 19 10 10 13 1 1 1 9 9 22 3 3 4 1 1 5 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 29 30 12 21 21 8 11 18 11 18 18 7 19 20 19 20 20 13 14 14 9 22 23 22 23 23 4 7 7 5 6 6 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 114.3845 110.1367 109.5433 120.4927 118.8144 120.6884 113.6248 108.1669 109.3944 110.2666 106.6464 108.6411 106.1386 112.3116 111.3584 108.0883 108.824 109.9434 120.4875 120.5162 118.9961 107.3884 107.9446 108.0841 112.4658 112.4366 108.3393 123.2607 110.7395 125.9983 124.6442 109.9957 125.3599 120.5871 119.4622 119.9501 120.6028 119.481 119.9157 120.0178 119.9531 120.029 120.0021 119.9664 120.0314 119.7936 120.0961 120.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 29 29 29 30 30 12 12 12 21 21 21 7 7 21 21 6 6 6 11 11 11 18 18 18 6 6 8 8 18 18 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 24 24 9 9 25 25 13 13 26 26 14 14 27 1 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 12 12 8 8 8 11 11 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 22 23 5 6 7 19 20 4 7 8 11 18 8 11 18 1 5 1 5 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 1 22 23 1 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -179.9037 58.6081 -58.3714 0.4398 -179.4346 -171.2735 -53.3611 70.4434 -2.6388 177.7822 77.7772 -159.4409 -41.2658 -101.4644 21.3174 139.4926 179.9212 0.0479 -0.8515 179.2752 67.8973 -52.7851 -172.155 -53.7222 -174.4047 66.2255 -171.4999 67.8176 -51.5523 174.699 -4.8659 -60.497 119.9381 56.044 -123.5209 -87.4857 31.1254 153.7489 92.3875 -149.0014 -26.3779 179.6351 -0.074 -0.24 -179.949 -179.6762 0.0635 0.1988 179.9385 0.1492 -179.988 179.8568 -0.2804 -0.0669 -179.9735 -179.8055 0.288 -0.0138 179.8435 -179.8765 -0.0192 -0.0271 -179.8844 179.8794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627848 0.000000 5.638467 3.863816 0.000000 4.695986 3.076457 2.269778 0.000000 2.296687 4.467605 4.932561 4.952869 0.000000 2.246827 2.838977 3.519369 2.771711 2.320294 0.000000 3.628802 2.400057 2.382546 2.434547 2.904747 1.442385 0.000000 4.417711 1.422351 3.202018 3.228077 3.594584 2.452811 1.521678 0.000000 2.388401 6.794007 7.961469 6.867790 4.178283 4.625038 6.017098 6.723262 0.000000 1.431972 5.875527 6.872556 6.102465 2.701520 3.568760 4.848204 5.564660 1.500537 0.000000 4.542573 2.887058 1.358934 1.224197 4.232768 2.382387 1.514395 2.495352 6.865813 5.871193 0.000000 1.366553 3.878190 4.606575 4.112078 1.226656 1.380252 2.490093 3.329160 3.653866 2.371626 3.643657 0.000000 3.217028 7.713202 8.380641 7.266132 5.008758 5.322812 6.708468 7.623720 1.390462 2.500310 7.350665 4.456955 0.000000 3.216722 7.031493 8.791895 7.522367 5.008540 5.322482 6.708186 7.161452 1.390287 2.500107 7.603375 4.456674 2.415853 0.000000 4.439267 8.733566 9.550662 8.245558 6.363380 6.506955 7.922927 8.793117 2.408364 3.782133 8.471896 5.745251 1.394883 2.789751 0.000000 4.439010 8.137731 9.913501 8.472216 6.363185 6.506660 7.922668 8.395444 2.408198 3.781958 8.692062 5.745006 2.789636 1.394886 2.415994 0.000000 4.938077 8.924110 10.258461 8.802271 6.942150 7.024413 8.464932 9.137829 2.780822 4.281359 9.084747 6.291100 2.415868 2.416039 1.394779 1.394955 0.000000 3.913418 3.350245 2.457555 3.248544 2.589905 2.066145 1.096183 2.159299 6.238486 4.928894 2.138217 2.615572 6.881037 7.060166 8.179610 8.330854 8.827960 0.000000 4.270005 2.048493 4.129158 4.205156 3.184997 2.737295 2.169019 1.094860 6.438695 5.212257 3.454253 3.171057 7.468252 6.796221 8.661433 8.089091 8.935857 2.503465 0.000000 5.451309 2.050030 3.002653 3.584051 4.405172 3.400996 2.170301 1.094854 7.779998 6.577910 2.740525 4.290869 8.648918 8.248054 9.839299 9.488820 10.219031 2.524422 1.783022 0.000000 2.344155 2.890832 3.833481 2.436705 3.190694 1.016092 2.125608 2.979926 4.536961 3.774555 2.533296 2.057785 5.148788 5.139138 6.193853 6.185806 6.651372 2.944784 3.405082 3.926924 0.000000 2.077007 6.462544 6.885264 6.390700 2.669400 3.912854 5.058988 5.951356 2.143119 1.097112 6.044156 2.651117 2.640273 3.355125 4.010119 4.512962 4.772684 4.921638 5.625086 6.883600 4.258136 0.000000 2.077052 5.863813 7.252354 6.605119 2.669250 3.912786 5.058914 5.513675 2.143351 1.097249 6.269785 2.651041 3.355491 2.640376 4.513326 4.010215 4.772950 5.104733 4.960056 6.512372 4.249865 1.774437 0.000000 3.313409 7.823698 7.977444 7.049344 4.838271 5.213315 6.512317 7.593256 2.160232 2.717517 7.068398 4.364219 1.086437 3.404473 2.147836 3.876027 3.396236 6.564665 7.508325 8.558053 5.120021 2.454117 3.697331 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3.963169 5.096626 3.722612 3.236275 1.943975 7.433415 6.523473 3.759271 4.625813 8.440673 7.540608 9.434787 8.638857 9.524058 4.073591 2.270481 2.271412 3.807863 7.159116 6.378909 8.618648 6.973201 10.282951 8.952939 10.428368 0.000000 6.337021 4.465821 0.980932 2.391855 5.829372 4.264531 3.256051 4.020299 8.605538 7.609196 1.949812 5.413723 8.928897 9.441998 10.035351 10.494503 10.766275 3.418544 5.010671 3.765903 4.403926 7.621938 8.063521 8.496985 9.434816 10.460078 11.232964 11.681531 5.172038 0.000000 1.0263563 0.1697917 0.1673637 -14.02143 -10.04725 -10.03984 -9.96558 -9.95705 -9.94835 -9.91054 -9.90394 -9.90351 -9.90335 -9.90292 -9.90286 -1.04895 -1.02828 -0.96325 -0.95751 -0.94114 -0.86207 -0.79079 -0.73154 -0.70422 -0.68250 -0.63862 -0.62629 -0.57963 -0.55342 -0.53767 -0.53226 -0.50937 -0.48123 -0.47181 -0.46369 -0.44462 -0.43560 -0.42914 -0.41478 -0.40660 -0.40331 -0.39709 -0.38418 -0.37963 -0.37414 -0.36623 -0.34674 -0.34422 -0.33236 -0.31833 -0.30383 -0.29632 -0.29279 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2.476473 2.853454 1.458947 0.000000 4.426351 1.467235 2.912397 3.522631 3.341540 2.515675 1.546514 0.000000 2.425666 7.013307 8.316014 6.935590 4.242767 4.695822 6.078309 6.751506 0.000000 1.501359 6.012202 7.216179 6.162011 2.762447 3.644485 4.896823 5.528692 1.508640 0.000000 4.646930 2.796391 1.393566 1.247371 4.288536 2.419687 1.528370 2.522916 7.033175 6.029769 0.000000 1.404709 3.892274 4.808843 4.077441 1.263642 1.372845 2.458840 3.224862 3.715550 2.443091 3.695015 0.000000 3.249022 7.964752 8.842275 7.309817 5.098928 5.383784 6.769735 7.670581 1.417766 2.540944 7.548668 4.524409 0.000000 3.294853 7.317302 9.087439 7.654727 5.106953 5.445566 6.826608 7.268080 1.417387 2.540982 7.785528 4.560331 2.442801 0.000000 4.482771 9.041587 10.012827 8.306151 6.469959 6.581129 8.004942 8.888954 2.458201 3.840648 8.679800 5.826238 1.412384 2.823639 0.000000 4.516811 8.476476 10.231150 8.612653 6.476773 6.632596 8.053903 8.544082 2.458378 3.841070 8.887736 5.854844 2.823961 1.412746 2.447399 0.000000 5.004589 9.273674 10.656547 8.911214 7.062388 7.131198 8.581723 9.281443 2.841520 4.350150 9.294868 6.394264 2.448500 2.448330 1.414647 1.414311 0.000000 3.966921 3.350876 2.629790 3.182524 2.627588 2.104029 1.107108 2.144374 6.306036 5.002623 2.154834 2.645634 6.921009 7.201794 8.235115 8.473538 8.934283 0.000000 4.121844 2.147674 3.938471 4.411553 2.757643 2.705230 2.163612 1.107307 6.283220 4.989354 3.467353 2.923161 7.320502 6.742388 8.566184 8.077399 8.902500 2.502568 0.000000 5.426591 2.136527 2.629976 3.958878 4.064800 3.443514 2.173775 1.108045 7.763966 6.480801 2.804436 4.143453 8.647512 8.329835 9.899753 9.623657 10.343118 2.403177 1.814082 0.000000 2.415645 3.162100 3.901208 2.366863 3.247042 1.022523 2.147581 3.150823 4.673244 3.911710 2.526679 2.088811 5.257696 5.333031 6.314274 6.378076 6.813469 2.948828 3.486162 4.093418 0.000000 2.120406 6.521307 7.284960 6.397079 2.693106 3.942359 5.048624 5.822715 2.183973 1.104601 6.188030 2.684181 2.724374 3.419757 4.112490 4.603866 4.881443 4.918127 5.295932 6.665029 4.345429 0.000000 2.122118 5.884650 7.451162 6.625059 2.686265 3.949347 5.055282 5.385576 2.183513 1.104468 6.343815 2.684552 3.433911 2.705846 4.613909 4.100264 4.880913 5.166611 4.663253 6.320339 4.350540 1.791012 0.000000 3.320055 8.027580 8.495076 7.045992 4.908894 5.238204 6.535648 7.590422 2.177695 2.744383 7.259905 4.404060 1.096708 3.436334 2.178125 3.920667 3.442013 6.549794 7.303817 8.492843 5.182570 2.524581 3.760476 0.000000 3.399788 6.845427 8.943410 7.669627 4.924198 5.350852 6.640317 6.850723 2.177613 2.744963 7.691955 4.469859 3.436585 1.096775 3.920411 2.178137 3.441670 7.067783 6.237053 7.908747 5.317887 3.737781 2.489814 4.341905 0.000000 5.287978 9.847808 10.554003 8.792630 7.228545 7.272543 8.668011 9.666944 3.448916 4.716826 9.237406 6.582032 2.177280 3.919281 1.095646 3.441024 2.180132 8.847224 9.406690 10.647982 6.970670 4.817707 5.566507 2.506961 5.016053 0.000000 5.339068 8.910138 10.919486 9.301609 7.239241 7.354996 8.748064 9.097627 3.449070 4.717331 9.582076 6.626836 3.919604 2.177749 3.441095 1.095647 2.179857 9.238373 8.604163 10.188268 7.072974 5.551370 4.799331 5.016311 2.507008 4.347657 0.000000 6.062567 10.223828 11.619656 9.788421 8.153983 8.141567 9.598115 10.301119 3.937384 5.446015 10.245210 7.459895 3.441858 3.441894 2.181035 2.180882 1.095865 9.979536 9.945672 11.371714 7.760751 5.957497 5.957039 4.347595 4.347436 2.512474 2.512410 0.000000 5.408718 0.988155 4.101728 4.368486 4.881116 3.809651 3.285983 2.031622 7.512364 6.520619 3.748037 4.555998 8.567866 7.675187 9.620193 8.833710 9.741911 4.127201 2.395598 2.484567 4.033633 7.088214 6.243338 8.711117 7.079248 10.482654 9.170640 10.680302 0.000000 6.602457 3.948848 0.994828 2.413214 6.050208 4.377726 3.277481 3.800019 8.978225 7.968551 1.964494 5.610882 9.423365 9.741330 10.529987 10.816801 11.182282 3.558360 4.863571 3.518589 4.439725 8.053661 8.271415 9.061492 9.640884 11.016273 11.499189 12.104190 4.706753 0.000000 1.0804335 0.1628895 0.1584869 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= 186 186 186 186 187 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 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 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= 8256 NPrTT= 42591 LenC2= 6955 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.13D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -856.412776737740 -856.320747148324 0.092029589415 -856.665095103479 -0.344347955155 -856.699743274579 -0.034648171100 -856.782945479147 -0.083202204568 -856.786907836334 -0.003962357188 -856.788069768374 -0.001161932039 -856.788140422746 -0.000070654372 -856.788150633394 -0.000010210647 -856.788023525010 0.000127108383 -856.788023949864 -0.000000424853 -856.788024075875 -0.000000126011 -856.788024282645 -0.000000206770 -856.788024297120 -0.000000014475 -856.788024298148 -0.000000001028 -856.788024298387 -0.000000000239 -856.788024298390 -0.000000000003 -856.788024298405 -0.000000000015 -856.788024298 18 8.540175022869e+02 -4.322605494957e+03 1.453751519969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28669510e-01 -2.76291143e-01 2.29361963e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000484655 0.021102305 0.022968448 0.009360432 0.018800631 0.020389234 -0.016699583 -0.010681429 -0.021977924 0.013230366 0.026962101 0.024542227 -0.008433502 -0.034032882 -0.037622855 0.017956519 0.004894052 0.001562729 0.006495038 -0.000123797 -0.007996508 -0.010696798 -0.013357710 -0.008008371 -0.020854160 -0.007833801 -0.008593597 0.021556504 -0.011155304 -0.012396427 0.001695833 -0.016315388 -0.002969220 -0.022448834 0.021423670 0.024534864 0.003231819 0.010204379 -0.006748488 0.003547221 -0.007787110 0.009843054 0.004605957 0.010594796 -0.005117217 0.004886305 -0.005825752 0.010049757 0.010609712 0.004762729 0.005249101 -0.003316964 -0.004607845 -0.003131776 0.004963404 -0.006085179 -0.012459306 -0.010090074 -0.001250850 -0.010629521 -0.000773663 0.002733533 0.006317840 -0.002218639 -0.000234270 -0.006211674 -0.002169340 -0.006155205 -0.000749358 -0.004172537 0.001641140 -0.005202924 -0.004168798 -0.005275766 0.001093778 0.002925515 0.005433491 -0.002478097 0.002945947 -0.002961331 0.005149341 0.005710935 0.002436318 0.002658909 -0.002981059 -0.007457385 0.013949212 -0.005182210 0.010151858 0.003984769 0.037622855 0.011961254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.807419663011 -856.807589117090 -0.000169454079 -856.807589681792 -0.000000564702 -856.807441866551 0.000147815241 -856.807437034050 0.000004832501 -856.807443074195 -0.000006040145 -856.807443055351 0.000000018845 -856.807443107117 -0.000000051766 -856.807443109038 -0.000000001921 -856.807443109494 -0.000000000456 -856.807443109526 -0.000000000032 -856.807443109520 0.000000000007 -856.807443110 12 8.528682323916e+02 -4.290330826334e+03 1.438412205521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.825233 -18.794863 -18.782159 -18.771322 -18.742912 -14.029274 -10.053412 -10.041426 -9.972452 -9.960222 -9.954762 -9.919050 -9.911059 -9.910401 -9.910150 -9.910064 -9.909830 -1.033164 -1.001642 -0.954061 -0.939599 -0.920588 -0.858901 -0.781589 -0.725627 -0.700594 -0.678049 -0.631523 -0.617409 -0.575481 -0.550362 -0.538917 -0.529171 -0.497799 -0.479386 -0.465194 -0.450482 -0.434945 -0.432304 -0.421864 -0.414712 -0.408766 -0.400694 -0.389028 -0.379992 -0.376599 -0.371696 -0.361915 -0.347864 -0.341812 -0.327753 -0.316925 -0.302562 -0.298754 -0.296860 -0.289745 -0.251245 -0.246172 -0.234114 -0.231055 -0.229146 -0.223348 -0.219412 -0.063111 -0.049680 -0.041130 -0.004988 0.025923 0.029743 0.058186 0.085692 0.093772 0.095225 0.101027 0.104973 0.115498 0.128493 0.133730 0.136228 0.137171 0.148147 0.150951 0.160951 0.165974 0.172060 0.180035 0.189659 0.205414 0.211190 0.219200 0.228701 0.246060 0.254866 0.267510 0.271162 0.283171 0.291857 0.294550 0.296572 0.307504 0.312944 0.325325 0.332527 0.338547 0.344788 0.347353 0.354530 0.366986 0.368058 0.377584 0.378605 0.391835 0.401264 0.404715 0.407169 0.426462 0.430241 0.434319 0.437685 0.463467 0.475580 0.483081 0.497089 0.515514 0.523395 0.537537 0.574810 0.593683 0.606048 0.610072 0.617466 0.621540 0.632365 0.638857 0.655197 0.662870 0.676536 0.695603 0.722113 0.733491 0.745700 0.759852 0.778214 0.801500 0.816725 0.828662 0.849830 0.863282 0.866156 0.882720 0.892258 0.906038 0.918245 0.921311 0.955423 0.977152 0.981705 1.011529 1.029203 1.040600 1.080240 1.091998 1.102591 1.123022 1.131248 1.142244 1.163037 1.170301 1.230261 1.298704 1.309455 1.364597 1.486932 1.509797 1.606081 1.631935 1.674071 1.680369 1.742472 22.311401 22.359690 22.391410 22.518200 22.536601 22.549282 22.595588 22.599002 22.655214 22.664176 22.773791 31.496456 41.444835 41.465155 41.511358 41.523391 41.545119 29.115986 29.116157 29.117039 29.119142 29.117860 22.044918 15.957052 15.959096 15.957210 15.959376 15.958113 15.954953 15.956254 15.954740 15.955751 15.955993 15.955617 2.508217 2.404721 2.840857 2.530533 2.745353 2.091054 1.503937 1.676392 1.666171 1.606943 1.704859 1.760225 1.848286 1.431628 1.553332 1.527269 1.773748 1.491518 1.077792 1.581409 2.011832 1.521240 1.579697 1.580381 1.732159 1.488658 1.575711 1.862252 1.263357 1.595988 1.591430 2.234730 1.542863 1.154529 1.719275 1.385624 1.894918 2.092781 2.409445 2.399006 2.247987 1.775006 1.994104 1.269753 1.924478 2.107408 2.324640 1.548380 1.381151 2.395324 1.619561 1.527999 2.050924 1.594152 1.376856 1.457600 1.677744 1.553248 1.629022 1.164469 1.499818 1.186862 2.202992 1.837818 1.371576 1.637895 1.325398 1.657562 2.396905 1.479346 1.740174 1.657410 0.915514 1.194880 1.404461 1.440470 1.497836 1.530621 1.253241 1.602853 1.927439 1.543956 1.826636 1.721175 1.594889 1.728750 1.811344 1.944701 1.792026 1.864350 1.756218 1.866349 1.896376 1.634194 1.860817 1.719577 1.788805 2.007120 1.875907 2.025479 1.835242 1.905332 2.742214 1.953076 2.544754 2.125704 3.200529 2.125896 2.624318 2.204002 2.503965 2.277190 2.220222 2.376945 2.465071 2.813365 2.348906 2.391935 1.974387 2.447362 2.643204 2.776944 2.646124 2.492830 2.525489 2.666303 2.715191 2.617109 2.984561 2.756904 2.747381 3.099261 2.908315 2.868998 2.989744 2.920614 2.946756 2.822326 2.974133 2.953054 2.910220 3.033713 2.879622 2.800956 2.723708 2.610686 2.570449 2.990857 2.702967 2.561842 3.020852 2.842785 2.680738 3.244829 2.882061 3.053264 3.593867 4.749381 4.873616 5.112842 5.048909 5.298486 57.407625 57.399607 57.399581 57.409402 57.400357 57.406487 57.398885 57.384980 57.386881 57.395205 57.381313 80.073963 105.855422 105.851160 105.842963 105.847833 105.843470 8.528682323916D+02 PT2965.400S 2017-07-25T22:00:14.000+02:00 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.258073 -0.430185 -0.396005 -0.200622 -0.274904 -0.397774 -0.160843 -0.354379 0.488716 -0.429191 0.158804 0.279322 -0.403231 -0.402801 -0.230928 -0.231046 -0.237526 0.289705 0.234524 0.214587 0.363109 0.226740 0.225542 0.242395 0.241774 0.232897 0.232642 0.235084 0.357096 0.384571 0.00000 -14.02927 -10.05341 -10.04143 -9.97245 -9.96022 -9.95476 -9.91905 -9.91106 -9.91040 -9.91015 -9.91006 -9.90983 -1.03316 -1.00164 -0.95406 -0.93960 -0.92059 -0.85890 -0.78159 -0.72563 -0.70059 -0.67805 -0.63152 -0.61741 -0.57548 -0.55036 -0.53892 -0.52917 -0.49780 -0.47939 -0.46519 -0.45048 -0.43494 -0.43230 -0.42186 -0.41471 -0.40877 -0.40069 -0.38903 -0.37999 -0.37660 -0.37170 -0.36192 -0.34786 -0.34181 -0.32775 -0.31693 -0.30256 -0.29875 -0.29686 -0.28974 -0.25124 -0.24617 -0.23411 -0.23106 -0.22915 -0.22335 -0.21941 -0.06311 -0.04968 -0.04113 -0.00499 0.02592 0.02974 0.05819 0.08569 0.09377 0.09523 0.10103 0.10497 0.11550 0.12849 0.13373 0.13623 0.13717 0.14815 0.15095 0.16095 0.16597 0.17206 0.18003 0.18966 0.20541 0.21119 0.21920 0.22870 0.24606 0.25487 0.26751 0.27116 0.28317 0.29186 0.29455 0.29657 0.30750 0.31294 0.32532 0.33253 0.33855 0.34479 0.34735 0.35453 0.36699 0.36806 0.37758 0.37861 0.39183 0.40126 0.40471 0.40717 0.42646 0.43024 0.43432 0.43769 0.46347 0.47558 0.48308 0.49709 0.51551 0.52339 0.53754 0.57481 0.59368 0.60605 0.61007 0.61747 0.62154 0.63236 0.63886 0.65520 0.66287 0.67654 0.69560 0.72211 0.73349 0.74570 0.75985 0.77821 0.80150 0.81673 0.82866 0.84983 0.86328 0.86616 0.88272 0.89226 0.90604 0.91824 0.92131 0.95542 0.97715 0.98170 1.01153 1.02920 1.04060 1.08024 1.09200 1.10259 1.12302 1.13125 1.14224 1.16304 1.17030 1.23026 1.29870 1.30946 1.36460 1.48693 1.50980 1.60608 1.63194 1.67407 1.68037 1.74247 22.31140 22.35969 22.39141 22.51820 22.53660 22.54928 22.59559 22.59900 22.65521 22.66418 22.77379 31.49646 41.44484 41.46515 41.51136 41.52339 41.54512 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 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13242 0.85927 0.95289 0.89254 0.95960 1.21782 1.23191 0.17448 0.43006 0.43947 1.13235 0.85953 0.94323 0.91681 1.34567 1.12774 0.96588 0.53094 0.39867 0.23821 1.13235 0.85938 0.95400 0.88734 1.02434 1.17590 1.24893 0.24557 0.39390 0.49055 1.13255 0.85914 0.97881 0.85192 1.25656 1.09462 1.02246 0.42687 0.26427 0.33824 1.13251 0.85921 0.97107 0.85784 1.27828 1.05084 1.05578 0.44620 0.31651 0.33712 1.15906 0.83124 0.81912 0.70303 0.93626 1.09144 1.11163 0.10208 0.30899 0.33009 1.17430 0.81408 0.73595 0.57615 0.78221 0.87701 0.96298 0.02389 0.03362 0.16025 1.17442 0.81422 0.74645 0.61914 0.96782 0.90576 0.70639 0.21080 0.15305 0.02807 1.17438 0.81398 0.75635 0.39051 0.86412 0.86168 0.86463 -0.06043 -0.06558 -0.07404 1.17440 0.81409 0.74405 0.70139 0.76529 0.90318 0.92486 0.04836 0.16653 0.18154 1.17467 0.81391 0.80964 0.23304 0.80222 0.88143 0.73819 0.09396 0.12039 0.15221 1.17451 0.81436 0.80068 0.13369 0.82435 0.83083 0.81833 0.06161 0.11721 0.12608 1.17441 0.81405 0.75509 0.55013 0.87379 0.85455 0.87649 0.12050 0.13485 0.22550 1.17441 0.81405 0.75501 0.54975 0.87451 0.87214 0.85807 0.12450 0.22813 0.13861 1.17442 0.81415 0.75632 0.51636 0.87127 0.87069 0.86152 0.08311 0.18748 0.08908 1.17442 0.81415 0.75625 0.51646 0.87119 0.85766 0.87468 0.08358 0.09150 0.18467 1.17443 0.81417 0.75697 0.53045 0.88516 0.85504 0.85837 0.17293 0.09571 0.08838 0.50405 0.21348 0.51147 0.24692 0.51238 0.26552 0.47790 0.15780 0.51221 0.25642 0.51251 0.25800 0.51546 0.24961 0.51565 0.25113 0.51586 0.25619 0.51591 0.25642 0.51574 0.25417 0.48838 0.15419 0.47111 0.13974 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.290441 -0.459028 -0.412270 -0.225444 -0.305360 -0.392924 -0.140441 -0.326122 0.474399 -0.423689 0.180346 0.298344 -0.379375 -0.389191 -0.224418 -0.224566 -0.231624 0.282470 0.241617 0.222104 0.364304 0.231377 0.229493 0.234933 0.233215 0.227948 0.227673 0.230085 0.357434 0.389151 0.00000 -3.77013602e-01 -4.06940656e-01 2.84667109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9583 -1.0343 0.7236 1.5848 -71.3182 -95.9033 -98.6524 5.0177 0.2296 -11.9951 17.3064 -7.2787 -10.0278 5.0177 0.2296 -11.9951 -77.9949 -11.2672 5.6039 -11.9228 33.2609 31.0807 12.6104 -4.1593 10.5228 13.2455 -6381.9562 -780.5509 -541.0490 -22.9747 92.8594 37.6063 -56.7901 -20.3326 -48.7449 -1145.2125 -1271.7223 -207.8697 -118.5048 -41.3585 27.8364 0 -856.8074431 5.601E-9 2.08E-5 12.8669102,-5.4114985,-7.4554118,3.7305011,0.1706788,-8.9180717 C01 [X(C11H13N1O5)] -0.3770136 -0.4069407 0.2846671 @ 0.000014233 -0.000002792 -0.000010526 -0.000042570 -0.000004138 -0.000007263 0.000017603 0.000001743 -0.000008465 0.000019583 0.000029417 0.000010864 -0.000002583 -0.000029234 -0.000034397 0.000054927 -0.000086973 0.000043047 -0.000004183 0.000071056 -0.000030361 0.000005318 -0.000001991 0.000018758 -0.000012569 0.000000206 -0.000010580 -0.000004995 0.000009008 0.000013783 -0.000025036 -0.000048286 -0.000024010 -0.000019253 0.000077730 0.000011095 0.000016500 -0.000000916 0.000003989 0.000009886 0.000005615 0.000015812 -0.000000456 -0.000003376 0.000008517 -0.000008160 -0.000006459 -0.000002465 -0.000002212 -0.000001632 0.000002700 -0.000001271 -0.000005793 -0.000004943 -0.000003817 0.000000861 -0.000010092 -0.000003343 0.000005351 -0.000003024 -0.000024705 0.000014125 -0.000004265 -0.000000701 0.000008062 0.000003202 0.000003452 -0.000007024 -0.000009032 -0.000002137 0.000001988 0.000004772 -0.000004965 -0.000004621 -0.000003774 0.000000783 0.000000888 0.000008606 -0.000001877 -0.000006683 0.000001841 -0.000000180 -0.000004417 0.000006417 0.000025339 -0.000017747 0.000003177 -0.000002609 0.000006031 0.000006616 226.12139999999988 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000100310 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2331.inp" -scrdir="/scratch/" chk=000100310-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 000100310 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000124 0.000036 0.086668 0.031592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.2429216939 196 460 196 63 63 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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781773 0.000000 5.906541 3.319591 0.000000 4.696608 3.407747 2.324800 0.000000 2.363927 4.348304 5.144960 4.936125 0.000000 2.275253 2.966821 3.654054 2.744287 2.342941 0.000000 3.656250 2.409551 2.405496 2.476472 2.853454 1.458946 0.000000 4.426351 1.467235 2.912397 3.522631 3.341540 2.515675 1.546515 0.000000 2.425666 7.013307 8.316014 6.935590 4.242766 4.695823 6.078309 6.751507 0.000000 1.501359 6.012203 7.216179 6.162010 2.762447 3.644485 4.896823 5.528692 1.508640 0.000000 4.646931 2.796391 1.393566 1.247371 4.288536 2.419688 1.528371 2.522916 7.033175 6.029770 0.000000 1.404708 3.892275 4.808843 4.077440 1.263643 1.372845 2.458840 3.224863 3.715549 2.443091 3.695015 0.000000 3.249022 7.964753 8.842275 7.309817 5.098928 5.383785 6.769735 7.670582 1.417766 2.540944 7.548669 4.524409 0.000000 3.294853 7.317303 9.087439 7.654727 5.106953 5.445566 6.826608 7.268081 1.417386 2.540982 7.785529 4.560331 2.442802 0.000000 4.482770 9.041587 10.012827 8.306150 6.469958 6.581129 8.004942 8.888954 2.458201 3.840648 8.679801 5.826238 1.412384 2.823639 0.000000 4.516811 8.476477 10.231151 8.612652 6.476773 6.632596 8.053903 8.544083 2.458378 3.841070 8.887737 5.854844 2.823962 1.412746 2.447399 0.000000 5.004589 9.273674 10.656547 8.911214 7.062388 7.131198 8.581722 9.281444 2.841520 4.350150 9.294869 6.394263 2.448500 2.448329 1.414647 1.414311 0.000000 3.966922 3.350875 2.629790 3.182523 2.627588 2.104029 1.107107 2.144373 6.306036 5.002623 2.154834 2.645635 6.921009 7.201794 8.235115 8.473538 8.934283 0.000000 4.121844 2.147674 3.938471 4.411553 2.757644 2.705230 2.163612 1.107307 6.283219 4.989354 3.467353 2.923161 7.320502 6.742388 8.566184 8.077399 8.902500 2.502568 0.000000 5.426591 2.136527 2.629975 3.958878 4.064800 3.443514 2.173776 1.108044 7.763966 6.480802 2.804436 4.143453 8.647512 8.329835 9.899752 9.623657 10.343118 2.403177 1.814082 0.000000 2.415645 3.162100 3.901208 2.366863 3.247041 1.022522 2.147580 3.150823 4.673244 3.911710 2.526679 2.088811 5.257697 5.333032 6.314274 6.378076 6.813469 2.948827 3.486161 4.093418 0.000000 2.120406 6.521307 7.284960 6.397079 2.693106 3.942359 5.048623 5.822715 2.183974 1.104600 6.188030 2.684180 2.724374 3.419758 4.112490 4.603866 4.881443 4.918127 5.295933 6.665029 4.345429 0.000000 2.122117 5.884650 7.451162 6.625058 2.686265 3.949347 5.055281 5.385576 2.183512 1.104469 6.343815 2.684552 3.433911 2.705846 4.613909 4.100264 4.880913 5.166611 4.663253 6.320339 4.350540 1.791012 0.000000 3.320055 8.027580 8.495076 7.045991 4.908893 5.238203 6.535648 7.590422 2.177695 2.744382 7.259905 4.404059 1.096708 3.436334 2.178126 3.920668 3.442014 6.549794 7.303816 8.492842 5.182570 2.524580 3.760475 0.000000 3.399788 6.845427 8.943411 7.669626 4.924198 5.350853 6.640316 6.850723 2.177613 2.744964 7.691955 4.469859 3.436585 1.096775 3.920411 2.178137 3.441670 7.067783 6.237053 7.908747 5.317887 3.737781 2.489814 4.341905 0.000000 5.287978 9.847809 10.554003 8.792630 7.228545 7.272543 8.668011 9.666945 3.448916 4.716826 9.237406 6.582031 2.177280 3.919281 1.095646 3.441024 2.180132 8.847224 9.406690 10.647983 6.970670 4.817707 5.566507 2.506962 5.016054 0.000000 5.339067 8.910139 10.919487 9.301608 7.239241 7.354996 8.748064 9.097627 3.449069 4.717331 9.582077 6.626836 3.919604 2.177749 3.441095 1.095647 2.179857 9.238373 8.604163 10.188268 7.072974 5.551371 4.799331 5.016311 2.507008 4.347657 0.000000 6.062566 10.223829 11.619656 9.788420 8.153982 8.141567 9.598115 10.301120 3.937384 5.446015 10.245211 7.459895 3.441858 3.441894 2.181034 2.180882 1.095865 9.979536 9.945672 11.371714 7.760751 5.957497 5.957039 4.347595 4.347436 2.512473 2.512410 0.000000 5.408718 0.988154 4.101729 4.368485 4.881115 3.809650 3.285983 2.031622 7.512363 6.520619 3.748037 4.555998 8.567866 7.675187 9.620192 8.833710 9.741910 4.127200 2.395598 2.484566 4.033632 7.088214 6.243337 8.711116 7.079247 10.482654 9.170640 10.680301 0.000000 6.602457 3.948847 0.994828 2.413214 6.050208 4.377726 3.277481 3.800019 8.978225 7.968552 1.964494 5.610883 9.423365 9.741331 10.529987 10.816801 11.182282 3.558360 4.863571 3.518588 4.439725 8.053661 8.271415 9.061492 9.640884 11.016273 11.499189 12.104190 4.706753 0.000000 C11H13NO5 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 0 226.12139999999988 AuxInfo=1/0/N:17,15,16,13,14,8,10,9,7,11,12,6,2,3,4,5,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:30OOOO1O1NCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s2s7;;s1s9;s3s4s7;s1s5s6;s9;s9;s13;s14;s15s16;s7;s8;s8;s6;s10;s10;s13;s14;s15;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0804335 0.1628895 0.1584869 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= 8256 NPrTT= 42591 LenC2= 6955 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.13D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -856.448316780913 -856.311909608713 0.136407172200 -856.673840336112 -0.361930727398 -856.695576930489 -0.021736594377 -856.800320150891 -0.104743220402 -856.806577479252 -0.006257328361 -856.807408352390 -0.000830873137 -856.807538746238 -0.000130393848 -856.807561398565 -0.000022652327 -856.807434265151 0.000127133414 -856.807434558969 -0.000000293817 -856.807434814259 -0.000000255290 -856.807434969554 -0.000000155295 -856.807435003094 -0.000000033540 -856.807435004690 -0.000000001595 -856.807435005060 -0.000000000371 -856.807435005102 -0.000000000042 -856.807435005078 0.000000000025 -856.807435005 18 8.528683051460e+02 -4.290330854004e+03 1.438412192159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202064. 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= 19306 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= 9.01D-15 1.08D-09 XBig12= 2.34D+02 6.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 6.95D+01 2.46D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 2.96D-01 6.51D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 1.26D-04 9.44D-04. 69 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 2.85D-08 2.62D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 2.15D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 5.66D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.783 14.983 124.078 17.558 -5.248 113.202 269.776 44.491 237.404 48.650 -0.625 218.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.300S 2017-07-25T22:07:01.000+02:00 -18.82523 -18.79486 -18.78216 -18.77133 -18.74291 -14.02928 -10.05341 -10.04143 -9.97245 -9.96022 -9.95476 -9.91905 -9.91106 -9.91040 -9.91015 -9.91006 -9.90983 -1.03316 -1.00164 -0.95406 -0.93960 -0.92059 -0.85890 -0.78158 -0.72563 -0.70059 -0.67805 -0.63152 -0.61741 -0.57548 -0.55036 -0.53892 -0.52917 -0.49780 -0.47939 -0.46519 -0.45048 -0.43494 -0.43230 -0.42186 -0.41471 -0.40877 -0.40069 -0.38903 -0.37999 -0.37660 -0.37170 -0.36192 -0.34786 -0.34181 -0.32775 -0.31692 -0.30256 -0.29875 -0.29686 -0.28974 -0.25124 -0.24617 -0.23411 -0.23106 -0.22915 -0.22335 -0.21941 -0.06311 -0.04968 -0.04113 -0.00499 0.02592 0.02974 0.05818 0.08569 0.09378 0.09523 0.10103 0.10497 0.11550 0.12849 0.13373 0.13623 0.13717 0.14815 0.15095 0.16095 0.16597 0.17206 0.18004 0.18966 0.20541 0.21120 0.21920 0.22870 0.24606 0.25486 0.26751 0.27116 0.28317 0.29186 0.29455 0.29657 0.30750 0.31294 0.32532 0.33253 0.33855 0.34479 0.34735 0.35453 0.36699 0.36807 0.37759 0.37862 0.39183 0.40130 0.40472 0.40717 0.42647 0.43025 0.43433 0.43769 0.46347 0.47558 0.48308 0.49709 0.51551 0.52339 0.53754 0.57481 0.59368 0.60605 0.61007 0.61747 0.62154 0.63236 0.63886 0.65519 0.66286 0.67654 0.69561 0.72211 0.73350 0.74570 0.75985 0.77821 0.80150 0.81673 0.82867 0.84983 0.86328 0.86616 0.88272 0.89226 0.90604 0.91825 0.92131 0.95543 0.97715 0.98170 1.01153 1.02920 1.04060 1.08024 1.09200 1.10259 1.12302 1.13125 1.14224 1.16304 1.17030 1.23026 1.29870 1.30946 1.36459 1.48693 1.50980 1.60609 1.63194 1.67407 1.68037 1.74247 22.31140 22.35969 22.39141 22.51820 22.53660 22.54928 22.59559 22.59900 22.65521 22.66418 22.77379 31.49645 41.44483 41.46515 41.51136 41.52339 41.54512 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.290426 -0.459032 -0.412267 -0.225454 -0.305359 -0.392961 -0.140368 -0.326097 0.474437 -0.423755 0.180349 0.298335 -0.379325 -0.389260 -0.224433 -0.224548 -0.231624 0.282455 0.241588 0.222100 0.364307 0.231400 0.229503 0.234933 0.233218 0.227954 0.227662 0.230083 0.357436 0.389148 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 O O O O O N C C C C C C C C C C C -0.290426 -0.101597 -0.023118 -0.225454 -0.305359 -0.028654 0.142087 0.137592 0.474437 0.037148 0.180349 0.298335 -0.144392 -0.156042 0.003521 0.003113 -0.001541 0.00000 -3.78393803e-01 -4.20125844e-01 2.62906728e-01 1.84782798e+02 1.49828133e+01 1.24077521e+02 1.75582757e+01 -5.24760842e+00 1.13201857e+02 -0.0009 -0.0009 -0.0007 2.2795 4.5421 11.7563 17.3584 28.4489 41.3956 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 16.8915 24.8622 41.1883 44.0289 62.3877 79.4296 99.2106 114.0613 132.8380 189.5063 195.2020 214.6758 231.3724 265.7611 323.9534 332.6042 358.7131 402.8809 464.1862 498.1797 546.0381 560.7313 565.6309 583.6090 618.6471 625.6693 686.0230 702.0621 703.7085 728.4896 759.9530 821.0417 846.4385 853.8455 892.8823 899.8947 933.2778 952.0602 977.4423 990.1942 991.0098 997.6281 1002.8106 1028.2100 1047.2947 1065.4238 1089.6784 1153.3740 1161.5173 1173.3026 1187.9489 1192.9743 1199.2193 1229.5906 1239.9687 1254.7078 1315.8904 1325.6940 1335.8428 1362.5663 1387.2673 1396.8074 1441.9114 1475.5589 1476.0974 1486.5131 1490.6771 1597.7147 1618.7027 1639.7622 1673.0446 2979.3738 3012.4218 3019.0392 3044.9926 3075.8413 3121.9443 3124.5455 3136.4320 3149.1129 3165.1477 3527.7989 3551.0512 3595.3492 3.9524 5.3065 5.1504 5.6873 8.2894 8.6203 4.7985 5.7009 6.2941 1.5076 4.6349 3.0057 3.9217 8.2543 2.2259 3.7334 5.4283 2.7945 3.5172 3.0709 4.8632 2.8890 4.3244 1.1814 6.3398 1.6913 6.3802 9.6016 1.8341 4.0401 2.0754 4.8559 3.8405 1.2478 4.0089 3.0503 1.7028 1.6168 1.3931 4.8270 5.5291 1.3432 3.9701 2.1739 2.2652 2.6677 1.5062 1.7078 1.3076 1.0536 1.1223 1.0892 1.5093 2.3564 1.6187 1.4402 1.5382 1.2742 1.5957 1.6861 8.8094 1.4033 2.2090 1.1275 1.0790 2.1627 2.2243 6.1766 6.2344 10.8525 9.1528 1.0554 1.0575 1.0826 1.1090 1.1079 1.0854 1.0880 1.0920 1.0964 1.1017 1.0642 1.0779 1.0669 0.0007 0.0019 0.0051 0.0065 0.0190 0.0320 0.0278 0.0437 0.0654 0.0319 0.1041 0.0816 0.1237 0.3435 0.1376 0.2433 0.4115 0.2672 0.4465 0.4490 0.8543 0.5352 0.8152 0.2371 1.4296 0.3901 1.7691 2.7883 0.5351 1.2632 0.7062 1.9286 1.6212 0.5360 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