Gaussian 09 GINC-KIMIK2035 CBGUSER 000250466 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7240.inp" -scrdir="/scratch/" chk=000250466.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250466 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 3 24 3 4 8 12 5 13 6 14 15 7 16 17 7 18 19 20 21 9 22 23 10 11 25 26 27 28 29 1.4379 0.9742 1.5488 1.5396 1.5406 1.1165 1.5369 1.113 1.5337 1.1077 1.1065 1.5323 1.1067 1.1057 1.5351 1.1069 1.1063 1.1074 1.1062 1.5072 1.113 1.1082 1.4982 1.3358 1.0975 1.0991 1.0975 1.0777 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 2 9 9 22 8 8 10 9 9 9 25 25 26 9 9 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 24 4 8 12 8 12 12 2 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 11 11 25 26 27 26 27 27 28 29 29 111.3861 109.3523 109.8336 108.5831 111.5641 108.6902 108.7583 110.2615 109.4519 101.721 111.7478 111.6608 111.5461 111.3965 109.3984 110.0762 110.1473 109.9855 105.6788 110.6536 109.3983 110.24 110.601 110.1795 105.6529 111.3779 109.8917 109.785 109.8535 109.887 105.8994 111.223 109.8351 109.8488 109.8352 110.0261 105.9367 112.1121 108.849 110.0639 110.2418 110.5653 104.7402 115.5337 122.158 122.3038 112.5316 110.7783 111.6346 107.0895 107.2445 107.2885 123.6045 123.674 112.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 24 24 24 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 22 22 23 23 8 8 8 11 11 11 8 8 10 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 2 5 13 1 5 13 1 5 13 1 5 13 6 14 15 6 14 15 6 14 15 9 22 23 9 22 23 9 22 23 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 25 26 27 25 26 27 28 29 28 29 -60.9469 62.3682 -179.5294 178.7397 56.772 -68.9509 -58.5224 179.5099 53.787 60.2888 -61.6789 172.5982 -56.3688 -178.3855 65.9096 -178.069 59.9142 -55.7907 62.0154 -60.0013 -175.7062 166.0545 43.8247 -70.4373 -72.5241 165.246 50.9841 47.3512 -74.8786 170.8594 -179.0397 58.8612 -56.9055 -56.6076 -178.7068 65.5265 69.1783 -52.9209 -168.6876 56.4755 -65.4954 178.4156 178.058 56.0871 -60.0019 -65.8551 172.1739 56.0849 55.2503 -66.5553 177.3063 176.6419 54.8363 -61.302 -66.9193 171.2751 55.1367 -55.4656 66.3399 -177.4188 66.5275 -171.667 -55.4257 -177.3465 -55.541 60.7003 -82.3272 98.429 39.1061 -140.1377 154.4465 -24.7973 170.8858 -69.2668 50.2342 -9.8716 109.9758 -130.5232 -0.2096 179.5617 -179.4024 0.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5059 LenP2D= 17569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.40D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00288 0.00358 0.00459 0.00488 0.00608 0.00778 0.01386 0.01838 0.01902 0.02923 0.02994 0.03596 0.03687 0.03984 0.04081 0.04267 0.04497 0.04579 0.04816 0.04848 0.05443 0.05476 0.05676 0.06098 0.06366 0.07102 0.07292 0.07379 0.08016 0.08057 0.08113 0.08298 0.08731 0.09438 0.09668 0.12028 0.12873 0.13091 0.14691 0.15345 0.16003 0.16017 0.16072 0.16135 0.16553 0.17317 0.17377 0.20529 0.23112 0.24101 0.25058 0.26605 0.27433 0.27545 0.28515 0.28611 0.28984 0.29756 0.31740 0.32212 0.32282 0.32455 0.32789 0.32823 0.32886 0.32929 0.32939 0.32955 0.33003 0.33036 0.33048 0.33249 0.33813 0.33990 0.34138 0.36223 0.36333 0.37836 0.52530 0.58341 RFO step: Lambda=-1.73713741D-08. 1 2 3 0.00137697 0.00000113 0.00000000 0.00000084 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.79942 1.87505 2.93111 2.93261 2.94066 2.10511 2.91622 2.09180 2.92064 2.09105 2.09967 2.92438 2.09019 2.10238 2.92229 2.09769 2.09219 2.09682 2.09178 2.87830 2.09622 2.09442 2.87343 2.57109 2.08519 2.09342 2.09353 2.07248 2.07245 1.88417 1.92139 1.93452 1.86505 1.95203 1.88695 1.90108 1.95003 1.93068 1.79800 1.95585 1.90549 1.91717 1.96198 1.90975 1.89466 1.93278 1.90689 1.85427 1.95328 1.90178 1.89540 1.93984 1.90207 1.86906 1.93642 1.90888 1.92146 1.90630 1.92520 1.86405 1.93393 1.90775 1.91905 1.90637 1.93211 1.86312 2.00146 1.87469 1.89244 1.91409 1.91127 1.86480 2.03559 2.12719 2.12023 1.94766 1.93340 1.94611 1.89054 1.88054 1.86227 2.12065 2.12590 2.03661 -1.20338 0.98856 3.03655 3.11901 0.94102 -1.18695 -0.99525 3.10995 0.98198 1.07388 -1.10411 3.05111 -0.95657 -3.11163 1.15496 -3.11535 1.01277 -1.00382 1.07489 -1.08017 -3.09677 2.98030 0.84821 -1.16113 -1.15151 2.99958 0.99024 0.93312 -1.19897 3.07488 3.13483 0.98242 -1.04785 -0.95969 -3.11211 1.14081 1.16158 -0.99083 -3.02110 0.97856 -1.12545 3.11471 3.12071 1.01670 -1.02633 -1.12593 3.05324 1.01021 0.96143 -1.14037 3.10298 3.09220 0.99041 -1.04943 -1.13518 3.04621 1.00638 -0.96386 1.13875 -3.09782 1.14168 -3.03890 -0.99228 -3.09784 -0.99523 1.05139 -1.10418 2.05740 1.00638 -2.11522 3.04744 -0.07417 -3.04303 -0.93507 1.13617 0.07866 2.18662 -2.02533 -0.01682 3.11758 -3.13746 -0.00306 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00022 0.00001 -0.00010 0.00003 0.00008 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00004 -0.00005 -0.00008 0.00001 0.00004 0.00003 -0.00003 -0.00005 -0.00001 -0.00008 -0.00006 -0.00010 0.00006 0.00011 0.00005 -0.00002 -0.00003 0.00000 0.00006 -0.00005 0.00004 -0.00004 0.00002 0.00004 0.00004 -0.00006 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00012 -0.00004 -0.00007 0.00007 0.00008 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00004 -0.00002 0.00006 -0.00002 -0.00011 -0.00006 0.00017 0.00057 0.00054 0.00053 -0.00015 -0.00006 -0.00025 -0.00015 -0.00006 -0.00024 -0.00012 -0.00003 -0.00021 0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00007 0.00005 0.00001 -0.00002 -0.00105 -0.00102 -0.00108 -0.00102 -0.00100 -0.00106 -0.00110 -0.00108 -0.00114 0.00011 0.00008 0.00003 0.00001 -0.00002 -0.00007 0.00023 0.00020 0.00015 0.00007 0.00010 0.00007 0.00006 0.00009 0.00006 0.00011 0.00014 0.00011 0.00008 0.00011 0.00008 0.00010 0.00013 0.00010 0.00009 0.00012 0.00009 -0.00014 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00010 -0.00144 -0.00150 -0.00153 -0.00158 -0.00132 -0.00138 -0.00127 -0.00133 -0.00138 -0.00121 -0.00128 -0.00132 0.00023 0.00018 0.00017 0.00012 0.00009 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 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0.00007 0.00004 0.00004 0.00009 0.00007 0.00006 0.00008 0.00006 0.00005 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00012 0.00002 -0.00011 0.00003 0.00031 0.00003 -0.00009 0.00000 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00012 0.00000 0.00011 0.00008 -0.00008 -0.00008 -0.00004 -0.00009 -0.00008 -0.00010 0.00007 0.00014 0.00006 -0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00007 -0.00004 0.00003 0.00002 0.00004 -0.00007 0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00016 -0.00002 -0.00005 0.00009 0.00006 0.00009 -0.00004 0.00005 -0.00001 0.00002 -0.00006 0.00004 -0.00003 0.00005 -0.00001 -0.00007 -0.00005 0.00011 0.00082 0.00078 0.00076 -0.00013 0.00000 -0.00022 -0.00015 -0.00002 -0.00024 -0.00008 0.00005 -0.00017 -0.00002 -0.00003 -0.00008 -0.00011 -0.00012 -0.00018 0.00003 0.00002 -0.00003 -0.00090 -0.00089 -0.00096 -0.00087 -0.00086 -0.00093 -0.00103 -0.00103 -0.00110 0.00016 0.00012 0.00007 0.00003 -0.00001 -0.00006 0.00030 0.00025 0.00021 0.00007 0.00007 0.00006 0.00003 0.00004 0.00002 0.00012 0.00012 0.00011 -0.00001 0.00003 0.00001 0.00003 0.00007 0.00005 0.00003 0.00006 0.00005 -0.00007 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00004 -0.00007 -0.00006 -0.00144 -0.00148 -0.00150 -0.00155 -0.00130 -0.00135 -0.00130 -0.00136 -0.00140 -0.00125 -0.00131 -0.00135 0.00011 0.00021 0.00006 0.00016 2.79973 1.87507 2.93102 2.93261 2.94072 2.10512 2.91615 2.09179 2.92063 2.09105 2.09966 2.92443 2.09017 2.10236 2.92231 2.09769 2.09218 2.09681 2.09178 2.87827 2.09621 2.09440 2.87343 2.57111 2.08518 2.09342 2.09352 2.07245 2.07242 1.88405 1.92139 1.93463 1.86513 1.95195 1.88687 1.90105 1.94994 1.93059 1.79790 1.95592 1.90563 1.91724 1.96195 1.90971 1.89465 1.93283 1.90685 1.85434 1.95324 1.90181 1.89542 1.93988 1.90201 1.86907 1.93639 1.90892 1.92144 1.90629 1.92522 1.86406 1.93392 1.90774 1.91906 1.90635 1.93213 1.86313 2.00130 1.87467 1.89239 1.91418 1.91133 1.86489 2.03555 2.12724 2.12022 1.94768 1.93334 1.94614 1.89051 1.88059 1.86226 2.12058 2.12586 2.03673 -1.20256 0.98934 3.03731 3.11888 0.94102 -1.18717 -0.99539 3.10993 0.98174 1.07380 -1.10406 3.05094 -0.95658 -3.11166 1.15488 -3.11546 1.01266 -1.00400 1.07492 -1.08015 -3.09680 2.97941 0.84732 -1.16209 -1.15238 2.99872 0.98931 0.93209 -1.20000 3.07378 3.13499 0.98254 -1.04778 -0.95966 -3.11212 1.14075 1.16188 -0.99058 -3.02090 0.97863 -1.12538 3.11476 3.12074 1.01674 -1.02631 -1.12581 3.05337 1.01032 0.96142 -1.14034 3.10299 3.09223 0.99047 -1.04938 -1.13515 3.04628 1.00642 -0.96394 1.13865 -3.09791 1.14163 -3.03898 -0.99235 -3.09787 -0.99529 1.05134 -1.10562 2.05592 1.00488 -2.11677 3.04613 -0.07552 -3.04433 -0.93643 1.13477 0.07741 2.18531 -2.02668 -0.01671 3.11778 -3.13740 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000007 0.008540 0.001377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.475795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 3 24 3 4 8 12 5 13 6 14 15 7 16 17 7 18 19 20 21 9 22 23 10 11 25 26 27 28 29 1.4814 0.9922 1.5511 1.5519 1.5561 1.114 1.5432 1.1069 1.5455 1.1065 1.1111 1.5475 1.1061 1.1125 1.5464 1.1101 1.1071 1.1096 1.1069 1.5231 1.1093 1.1083 1.5206 1.3606 1.1034 1.1078 1.1078 1.0967 1.0967 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 2 9 9 22 8 8 10 9 9 9 25 25 26 9 9 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 24 4 8 12 8 12 12 2 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 11 11 25 26 27 26 27 27 28 29 29 107.955 110.0874 110.8399 106.8595 111.8429 108.1142 108.9241 111.7285 110.6197 103.0181 112.062 109.1768 109.8459 112.4133 109.4203 108.5559 110.7403 109.2565 106.2421 111.9149 108.9638 108.5984 111.1448 108.9808 107.0892 110.9487 109.371 110.0917 109.223 110.3058 106.8023 110.8062 109.3059 109.9535 109.2271 110.7017 106.749 114.6752 107.4118 108.429 109.6695 109.5075 106.8451 116.6306 121.8792 121.48 111.593 110.7755 111.5036 108.3199 107.7472 106.7002 121.5042 121.8053 116.6893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 24 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 22 22 23 23 8 8 8 11 11 11 8 8 10 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 2 5 13 1 5 13 1 5 13 1 5 13 6 14 15 6 14 15 6 14 15 9 22 23 9 22 23 9 22 23 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 25 26 27 25 26 27 28 29 28 -68.9485 56.6403 173.9817 178.7061 53.9164 -68.0071 -57.0234 178.1869 56.2634 61.529 -63.2607 174.8158 -54.8072 -178.2833 66.1742 -178.4962 58.0276 -57.5148 61.5868 -61.8893 -177.4318 170.7587 48.5988 -66.5277 -65.9769 171.8632 56.7368 53.464 -68.6959 176.1776 179.6126 56.2884 -60.0376 -54.9864 -178.3107 65.3634 66.5537 -56.7706 -173.0965 56.0675 -64.4835 178.4595 178.8036 58.2526 -58.8045 -64.5111 174.9379 57.8809 55.0857 -65.3382 177.7877 177.1698 56.746 -60.1281 -65.041 174.5352 57.6611 -55.2254 65.2453 -177.4921 65.4132 -174.1161 -56.8535 -177.4929 -57.0222 60.2404 -63.2648 117.8806 57.6614 -121.1931 174.6052 -4.2494 -174.3528 -53.5753 65.0977 4.5067 125.2842 -116.0429 -0.964 178.6241 -179.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451236 0.000000 1.437865 1.548776 0.000000 3.792747 1.539558 2.519768 0.000000 2.429237 2.554314 1.536861 2.963717 0.000000 4.269034 2.538771 2.947416 1.533710 2.531324 0.000000 3.783561 2.980539 2.524108 2.534830 1.532298 1.535130 0.000000 2.912087 1.540621 2.528114 2.547015 3.905102 3.909705 4.395992 0.000000 4.198546 2.528477 3.867299 3.154084 5.069976 4.540686 5.398373 1.507180 0.000000 4.483066 3.289132 4.517100 4.188789 5.608462 5.342189 6.164242 2.542246 1.498244 0.000000 5.359037 3.408602 4.805817 3.475917 5.933174 4.906709 5.961529 2.489805 1.335802 2.483584 0.000000 2.701209 1.116485 2.178844 2.172192 2.800900 2.788650 3.355277 2.174012 2.674544 2.931697 3.683274 0.000000 1.989087 2.215863 1.113011 2.863635 2.203889 3.433122 2.872785 2.749705 4.219300 5.099760 5.001063 3.118043 0.000000 4.612871 2.174881 3.484120 1.107714 3.970223 2.179364 3.495884 2.786199 2.822762 3.845562 2.837573 2.497312 3.867321 0.000000 4.130091 2.182679 2.809485 1.106491 3.391210 2.176378 2.831411 2.763504 3.528850 4.795586 3.637453 3.094533 2.704883 1.764601 0.000000 2.672835 3.507626 2.171749 3.962998 1.106686 3.495457 2.183125 4.696029 5.980014 6.504779 6.876431 3.807886 2.491805 5.013554 4.210005 0.000000 2.670182 2.850507 2.181810 3.405477 1.105707 2.838766 2.177026 4.253971 5.219226 5.480365 6.175560 2.643251 3.110376 4.236909 4.093959 1.762854 0.000000 4.495283 2.830411 3.385811 2.175491 2.831858 1.106909 2.176249 4.254273 4.667659 5.184807 5.124529 2.622910 4.126013 2.491919 3.089745 3.845274 2.692304 0.000000 5.319369 3.495936 3.946929 2.173634 3.488967 1.106254 2.176188 4.714069 5.213792 6.120544 5.327326 3.798458 4.256263 2.515020 2.486833 4.334242 3.844397 1.766341 0.000000 4.130043 3.419279 2.822132 2.833996 2.173924 2.176412 1.107441 4.611853 5.727464 6.685241 6.170645 4.065991 2.724248 3.840081 2.682182 2.488712 3.088915 3.089494 2.484431 0.000000 4.593650 3.978649 3.484596 3.493047 2.173177 2.177932 1.106207 5.447746 6.382900 7.048252 6.937970 4.166225 3.877282 4.334005 3.839181 2.529456 2.483183 2.485871 2.519810 1.767162 0.000000 2.425355 2.172626 2.627118 3.486817 4.099340 4.693028 4.919568 1.113020 2.161294 2.677495 3.310478 2.598144 2.841311 3.841185 3.703131 4.719770 4.382741 4.972112 5.597806 5.150353 5.941320 0.000000 3.413522 2.184748 2.859182 2.727743 4.259289 4.163217 4.562126 1.108216 2.161756 3.449416 2.650265 3.093858 2.638579 3.034846 2.479624 4.941249 4.840602 4.747545 4.811211 4.510364 5.662520 1.759157 0.000000 0.974189 2.660858 2.009495 4.064571 2.648793 4.417602 4.056207 3.236256 4.274824 4.254369 5.520117 2.488830 2.839859 4.767104 4.620013 2.996246 2.469137 4.399694 5.515729 4.620342 4.746632 2.741349 3.973409 0.000000 5.548223 4.168331 5.504169 4.826231 6.502267 5.933239 6.925143 3.492325 2.170088 1.097455 2.641596 3.733031 6.100853 4.259057 5.458076 7.452210 6.312499 5.680314 6.601042 7.479001 7.760554 3.746093 4.303782 5.269220 0.000000 4.533416 3.879595 4.861022 4.977889 6.079549 6.169917 6.818992 2.890775 2.149697 1.099126 3.145487 3.616484 5.354125 4.772205 5.477646 6.858430 5.978174 6.071371 7.007282 7.284207 7.734453 2.616999 3.709351 4.324244 1.766756 0.000000 4.035939 3.006774 4.132670 4.025026 5.018600 4.926334 5.671746 2.762376 2.159072 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1.28292 0.46793 0.90673 0.21676 0.13816 -0.02630 -0.15948 1.11089 0.37455 -0.29188 -0.25680 -0.55871 -0.61035 -0.38738 0.22397 0.46356 -0.14790 0.06401 0.59560 -0.35728 -0.16338 -0.63645 0.12314 -0.59474 0.40399 0.56965 0.19113 0.66409 -2.95525 0.14379 -0.59637 -0.12250 0.45647 0.17698 -0.27909 -0.83293 0.18058 0.62093 -0.08709 -0.32924 -0.57716 0.58865 0.25184 -0.13883 0.35865 0.10958 0.40933 -0.02325 -0.01898 0.07514 -0.61681 -0.09016 -0.67958 0.51013 2.12076 -1.76636 -0.77835 -2.64031 0.75904 0.86179 -0.00247 -0.15611 -0.08603 -0.05864 -0.05061 0.03162 -0.04244 -0.01043 0.07803 0.06065 0.01290 0.06179 0.04140 0.00135 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13227 0.85952 0.94127 0.89992 1.34482 1.09455 1.02875 0.53431 0.37387 0.22181 1.17434 0.81406 0.72658 0.54744 0.85872 0.87097 0.88724 0.02273 0.04487 0.13110 1.17445 0.81404 0.74275 0.53743 0.89623 0.74501 0.90296 0.04293 0.05084 0.21330 1.17427 0.81420 0.72208 0.62728 0.89545 0.87532 0.89816 0.12473 0.13364 0.18405 1.17428 0.81417 0.72490 0.61835 0.88912 0.88603 0.89526 0.15528 0.11976 0.18118 1.17428 0.81424 0.72261 0.62296 0.86061 0.89671 0.90685 0.05874 0.15755 0.19508 1.17428 0.81427 0.72315 0.61548 0.89348 0.86301 0.90834 0.13282 0.07538 0.19227 1.17424 0.81410 0.71894 0.71948 0.86441 0.91654 0.90602 0.08410 0.21649 0.19319 1.17445 0.81400 0.76232 0.31941 0.85850 0.83581 0.86823 -0.07453 0.02859 -0.16583 1.17419 0.81427 0.72592 0.72394 0.92266 0.92673 0.89301 0.23219 0.25759 0.16906 1.17436 0.81417 0.74782 0.60641 0.88996 0.85907 0.90768 0.26171 0.21984 0.29745 0.51450 0.27638 0.51645 0.24761 0.51368 0.25526 0.51412 0.29164 0.51322 0.26600 0.51479 0.29605 0.51465 0.29294 0.51551 0.28170 0.51397 0.28632 0.51567 0.28208 0.50686 0.26160 0.51309 0.26568 0.49724 0.18295 0.51334 0.25607 0.51072 0.25504 0.51409 0.26805 0.52265 0.24929 0.52239 0.25317 0.4522 -1.3278 -1.2371 1.8703 -70.1754 -75.5461 -64.7479 -2.2758 1.0067 -3.2112 -0.0189 -5.3896 5.4085 -2.2758 1.0067 -3.2112 6.0865 -3.6557 7.0168 -8.6183 -1.8908 -4.6470 4.3612 9.5995 -2.2162 0.4773 -1950.2522 -752.6288 -273.8266 61.3982 -0.8403 9.9393 37.1997 -39.0339 47.2838 -444.3319 -371.1725 -149.1808 14.3481 -15.7863 24.1482 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 0 136.1064 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.510309 0.000000 1.481388 1.551079 0.000000 3.867599 1.551870 2.543144 0.000000 2.487189 2.566210 1.543197 2.968112 0.000000 4.359698 2.574097 2.985638 1.545534 2.546813 0.000000 3.866163 3.011236 2.561032 2.547366 1.547514 1.546407 0.000000 2.978108 1.556129 2.558271 2.574264 3.940049 3.956381 4.443928 0.000000 4.336297 2.592384 3.937766 3.168087 5.153370 4.594016 5.463344 1.523132 0.000000 4.712823 3.203905 4.548508 3.928969 5.573996 5.078158 6.017341 2.590027 1.520551 0.000000 5.491749 3.636212 4.957716 3.776664 6.166319 5.266780 6.245555 2.521899 1.360564 2.514732 0.000000 2.738695 1.113978 2.156164 2.173528 2.798414 2.812559 3.374729 2.187894 2.794408 2.829204 4.009348 0.000000 2.039255 2.181539 1.106930 2.840274 2.183255 3.421608 2.861569 2.758932 4.233991 5.137290 5.035140 3.075283 0.000000 4.683150 2.185095 3.502138 1.106535 3.979752 2.196443 3.513743 2.796943 2.810664 3.469579 3.219525 2.510818 3.839198 0.000000 4.183054 2.177215 2.817196 1.111095 3.373131 2.180801 2.820938 2.780999 3.504686 4.583121 3.827427 3.086964 2.662929 1.773896 0.000000 2.698896 3.513281 2.171234 3.971648 1.106080 3.515930 2.202977 4.725249 6.056365 6.518810 7.060981 3.797121 2.485132 5.024818 4.196424 0.000000 2.725598 2.840423 2.171246 3.377858 1.112532 2.820993 2.180016 4.269341 5.303884 5.414449 6.439695 2.614892 3.089651 4.214237 4.055917 1.784478 0.000000 4.557989 2.852654 3.394222 2.181508 2.826462 1.110052 2.180356 4.289004 4.744520 4.887016 5.552299 2.637064 4.095173 2.518492 3.095863 3.842269 2.645848 0.000000 5.413447 3.529834 3.991811 2.188620 3.510546 1.107139 2.192128 4.757736 5.239237 5.794141 5.688305 3.821961 4.253415 2.531638 2.505247 4.365584 3.832900 1.780027 0.000000 4.193232 3.420991 2.845502 2.826265 2.182058 2.180065 1.109588 4.629111 5.736835 6.529015 6.355410 4.061207 2.699921 3.833819 2.645848 2.515483 3.094818 3.093071 2.502648 0.000000 4.669458 4.016190 3.516460 3.513298 2.188428 2.197016 1.106924 5.500448 6.464118 6.892311 7.262783 4.197979 3.864452 4.365348 3.835651 2.545536 2.499836 2.507711 2.544463 1.778867 0.000000 2.492139 2.164507 2.673060 3.506037 4.144119 4.729216 4.979505 1.109272 2.165135 2.840093 3.242607 2.545550 2.924630 3.827591 3.741762 4.772020 4.388699 4.969193 5.636686 5.203598 5.998856 0.000000 3.403071 2.177236 2.834789 2.772864 4.240386 4.208759 4.576835 1.108319 2.162344 3.520790 2.615400 3.093536 2.584296 3.089814 2.517218 4.907372 4.811179 4.785149 4.868775 4.491793 5.679827 1.780841 0.000000 0.992232 2.750748 2.021206 4.140543 2.628682 4.471757 4.073879 3.378110 4.526083 4.579186 5.796637 2.562723 2.868208 4.858589 4.677999 2.926341 2.439262 4.424659 5.571629 4.626835 4.745355 2.870481 4.038629 0.000000 5.809589 4.224935 5.622962 4.741761 6.622081 5.888144 6.958306 3.534901 2.182786 1.103433 2.641926 3.859345 6.169136 4.086886 5.351979 7.592020 6.443148 5.660023 6.484889 7.457874 7.810853 3.820794 4.333223 5.666071 0.000000 4.404164 3.517236 4.596442 4.575164 5.687995 5.667845 6.393651 2.827058 2.175834 1.107792 3.269989 3.063703 5.227728 4.323600 5.220911 6.525429 5.461466 5.444999 6.506338 6.931634 7.259977 2.626693 3.813631 4.182866 1.792542 0.000000 4.631121 2.960012 4.327517 3.547711 5.082024 4.431949 5.445354 2.922870 2.185034 1.107848 3.226979 2.293708 5.079120 3.076798 4.409771 6.088134 4.773508 4.051161 5.154648 6.099427 6.210818 3.282435 3.927071 4.352311 1.786094 1.777603 0.000000 5.668692 3.886754 5.028095 3.849566 6.262621 5.368679 6.235406 2.761482 2.147876 3.524385 1.096708 4.514008 4.866855 3.439731 3.578791 7.079117 6.713240 5.856703 5.692854 6.151653 7.286364 3.535873 2.387909 6.138895 3.737151 4.200732 4.172423 0.000000 6.461059 4.562516 5.959923 4.612786 7.107097 6.023099 7.133145 3.532083 2.150968 2.756829 1.096691 4.770019 6.104216 3.871336 4.741335 8.045205 7.290215 6.197598 6.362200 7.297971 8.104957 4.172236 3.710357 6.676253 2.418921 3.570571 3.490146 1.867066 0.000000 1.6517126 0.6677348 0.5480475 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5047 LenP2D= 17511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.119032574958 -466.212018735980 -0.092986161022 -466.420171286842 -0.208152550862 -466.421743107993 -0.001571821151 -466.424318365789 -0.002575257796 -466.424407834704 -0.000089468915 -466.424416891201 -0.000009056497 -466.424418944222 -0.000002053021 -466.424768431665 -0.000349487443 -466.424768798241 -0.000000366577 -466.424768796581 0.000000001661 -466.424768808532 -0.000000011951 -466.424768810271 -0.000000001738 -466.424768810524 -0.000000000254 -466.424768810521 0.000000000003 -466.424768810529 -0.000000000008 -466.424768811 16 4.643441270910e+02 -2.392684649960e+03 8.079631020795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77919906e-01 -5.22408281e-01 -4.86723103e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002609540 0.030476119 0.006748990 0.004379605 0.000624446 0.010133425 0.002259044 -0.005447929 -0.005233609 -0.006086531 -0.006822092 -0.004640418 0.006139521 0.001435228 0.007978812 0.001325846 -0.008190105 0.002195157 0.008363731 -0.005543596 -0.001735620 -0.002530377 0.010341865 0.004968012 0.006718519 0.013320420 -0.003165236 -0.006045574 -0.000410343 -0.007239654 -0.010677401 -0.014554912 0.009193532 0.002741953 0.000734591 0.001715874 -0.000455917 -0.007988459 -0.002820112 0.000331859 0.000467301 0.000037200 0.001430935 0.002336742 0.002129991 -0.000753589 0.000997237 0.001048607 -0.003769953 -0.001110928 -0.003186859 -0.000333618 0.001360743 -0.001978902 0.000334072 -0.001102338 0.000527203 -0.001281971 0.000583571 0.001404637 0.001143871 -0.000611577 -0.000203502 0.000387864 -0.003063238 -0.002258260 0.001662028 -0.003948863 -0.000250525 -0.000419534 -0.003429511 -0.014169991 -0.003379071 -0.003112672 -0.000792710 -0.000074077 0.005998752 0.000076852 0.004976641 0.001241421 -0.004025613 0.007401122 -0.000592268 0.012887789 -0.011179460 -0.003989606 -0.009345070 0.030476119 0.006208872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.431203386203 -466.431231367375 -0.000027981172 -466.431230846729 0.000000520646 -466.431442545476 -0.000211698748 -466.431443000658 -0.000000455181 -466.431442962811 0.000000037847 -466.431443022606 -0.000000059796 -466.431443024714 -0.000000002108 -466.431443025150 -0.000000000436 -466.431443025169 -0.000000000020 -466.431443025167 0.000000000002 -466.431443025 11 4.638953419457e+02 -2.377406177693e+03 8.005830953013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.752303 -9.942062 -9.906323 -9.899792 -9.893671 -9.893094 -9.890860 -9.888035 -9.886643 -9.885930 -9.876716 -0.918961 -0.754502 -0.724488 -0.676851 -0.660440 -0.613936 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1.198690 1.205429 1.225162 1.252163 1.256278 1.346685 1.398580 1.447400 1.479982 1.735163 22.405082 22.489101 22.586591 22.596754 22.626291 22.667729 22.679411 22.687142 22.701927 22.714145 41.531220 29.118330 15.959925 15.957642 15.958029 15.958610 15.956957 15.958294 15.957605 15.956180 15.956390 15.955899 2.510105 1.375011 1.417410 1.446869 1.525052 1.398384 1.470438 1.452113 1.420958 1.148170 1.316104 1.284687 1.002605 1.025483 1.156067 1.087295 1.101007 1.158278 1.211016 1.196180 1.186877 1.181263 1.280125 1.269841 1.264067 1.441094 1.243131 1.091365 1.498707 1.746200 1.874475 1.473435 1.352261 1.438963 1.309434 1.035555 1.009077 1.123989 1.051447 1.180947 1.113225 1.037552 1.097636 1.355236 1.061363 1.167709 1.544998 1.275080 1.298365 1.092958 1.237971 1.417849 1.210425 1.286452 1.419512 1.344406 1.363632 0.982980 1.184201 1.444239 1.493161 1.357573 1.382542 1.330960 1.307942 1.586776 1.437768 1.662066 1.606834 1.532487 1.865230 1.996386 1.739501 1.784363 1.874702 2.069243 1.540658 1.845011 2.550040 2.145093 2.225750 2.336368 2.373612 2.129951 2.199451 2.035059 2.021093 2.818516 2.023829 1.780971 2.044026 2.004506 2.118364 2.073873 2.787336 2.938152 3.041481 3.024094 3.037680 3.078665 3.138222 3.059950 2.878461 2.902647 2.771165 2.793560 2.802736 2.654745 2.683780 2.636493 2.627262 2.720744 2.701315 2.682075 2.659936 2.710667 2.713095 2.793411 2.558014 2.744216 2.849450 2.944926 2.997046 4.865167 57.411458 57.412493 57.411405 57.411836 57.393478 57.366114 57.402074 57.384872 57.390283 57.390713 105.847812 4.638953419457D+02 PT1609.100S 2018-02-10T13:19:32.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.431097 -0.078050 -0.119941 -0.449174 -0.458345 -0.409627 -0.392489 -0.607516 0.579046 -0.839569 -0.778471 0.209118 0.235941 0.231056 0.194237 0.220775 0.189160 0.192412 0.202790 0.199715 0.202243 0.231542 0.221229 0.319812 0.230589 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1.10334 1.11483 1.13816 1.14199 1.17048 1.18738 1.19869 1.20543 1.22516 1.25216 1.25628 1.34669 1.39858 1.44740 1.47998 1.73516 22.40508 22.48910 22.58659 22.59675 22.62629 22.66773 22.67941 22.68714 22.70193 22.71414 41.53122 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13237 0.85943 0.94684 0.91972 1.34672 1.05377 1.02982 0.54399 0.36404 0.24469 1.17435 0.81408 0.72454 0.55916 0.85659 0.86267 0.89014 0.01411 0.03162 0.12852 1.17448 0.81402 0.74050 0.55036 0.89286 0.71614 0.92047 0.03978 0.03283 0.23808 1.17430 0.81421 0.72174 0.63614 0.89085 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C C C C C H H H H H H H H H H H H H H H H H H -0.441384 -0.055782 -0.119529 -0.440542 -0.446793 -0.398219 -0.386855 -0.596496 0.572208 -0.829685 -0.759150 0.196477 0.222325 0.225077 0.190207 0.222146 0.179290 0.188100 0.202836 0.196483 0.202780 0.236863 0.207843 0.318802 0.227444 0.224506 0.222007 0.221903 0.217138 0.00000 3.06116754e-01 -5.82723047e-01 -5.86300043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7781 -1.4811 -1.4902 2.2405 -70.1090 -76.0826 -65.1129 -1.5193 0.5498 -3.9189 0.3259 -5.6478 5.3219 -1.5193 0.5498 -3.9189 9.8304 -5.5469 7.2227 -3.3903 -5.0174 -5.8469 3.2430 8.0413 -8.9355 -2.2648 -2006.9429 -740.5398 -294.5554 56.4832 17.4103 -8.3715 -10.0024 -19.3803 13.4243 -464.5150 -381.5058 -153.7430 -0.9433 -9.9069 16.7003 0 -466.431443 4.465E-9 1.7E-5 0.2422711,-4.1989843,3.9567132,-1.1295916,0.4087774,-2.9136235 C01 [X(C10H18O1)] 0.3061168 -0.582723 -0.5863 @ -0.000000418 0.000073248 -0.000000755 0.000016114 0.000026151 -0.000002649 0.000012962 -0.000117217 0.000025308 -0.000002261 -0.000004331 0.000003177 -0.000004198 0.000029915 0.000000831 -0.000008607 -0.000001334 -0.000012750 0.000000899 -0.000013979 -0.000005629 -0.000011003 -0.000000326 0.000009650 0.000008866 -0.000002473 0.000009867 -0.000000660 0.000012807 -0.000000788 -0.000010347 -0.000000499 0.000006578 -0.000009291 -0.000002562 -0.000001312 0.000004801 -0.000000225 0.000004995 -0.000005502 -0.000000179 -0.000010279 0.000002051 -0.000005225 -0.000008567 0.000000418 -0.000007763 0.000000300 0.000000562 -0.000002770 0.000003865 -0.000001952 0.000003084 -0.000008275 -0.000006678 -0.000002742 -0.000014315 -0.000002030 -0.000009383 -0.000010090 -0.000002824 -0.000005477 -0.000008834 0.000006162 -0.000000965 0.000009274 0.000003430 -0.000007458 0.000002374 -0.000000496 -0.000001691 0.000001405 0.000000608 0.000014485 0.000003781 -0.000002016 0.000007798 0.000011455 0.000000635 0.000014394 0.000001150 0.000004397 -0.000003789 -0.000007029 0.000006380 0.000008506 -0.000002741 136.1064 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000250466 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7935.inp" -scrdir="/scratch/" chk=000250466-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 000250466 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000057 0.054560 0.011018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.112951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.4962846503 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.510309 0.000000 1.481389 1.551078 0.000000 3.867599 1.551870 2.543143 0.000000 2.487190 2.566210 1.543198 2.968112 0.000000 4.359698 2.574097 2.985637 1.545534 2.546814 0.000000 3.866164 3.011236 2.561032 2.547365 1.547515 1.546406 0.000000 2.978108 1.556129 2.558271 2.574265 3.940051 3.956381 4.443928 0.000000 4.336297 2.592384 3.937765 3.168088 5.153370 4.594016 5.463343 1.523132 0.000000 4.712823 3.203906 4.548507 3.928970 5.573996 5.078158 6.017341 2.590027 1.520551 0.000000 5.491748 3.636212 4.957715 3.776664 6.166319 5.266779 6.245555 2.521898 1.360564 2.514732 0.000000 2.738695 1.113978 2.156164 2.173527 2.798414 2.812558 3.374729 2.187895 2.794408 2.829204 4.009347 0.000000 2.039255 2.181539 1.106930 2.840275 2.183256 3.421608 2.861570 2.758932 4.233990 5.137290 5.035140 3.075283 0.000000 4.683150 2.185095 3.502137 1.106534 3.979752 2.196443 3.513742 2.796943 2.810664 3.469579 3.219524 2.510818 3.839197 0.000000 4.183054 2.177215 2.817195 1.111096 3.373131 2.180801 2.820937 2.780999 3.504686 4.583122 3.827427 3.086964 2.662929 1.773896 0.000000 2.698896 3.513281 2.171234 3.971648 1.106080 3.515930 2.202977 4.725249 6.056364 6.518810 7.060980 3.797121 2.485132 5.024818 4.196424 0.000000 2.725598 2.840423 2.171247 3.377858 1.112531 2.820992 2.180016 4.269342 5.303884 5.414450 6.439695 2.614892 3.089651 4.214237 4.055916 1.784478 0.000000 4.557989 2.852653 3.394222 2.181507 2.826463 1.110052 2.180356 4.289004 4.744520 4.887016 5.552299 2.637063 4.095173 2.518492 3.095862 3.842269 2.645848 0.000000 5.413447 3.529834 3.991810 2.188619 3.510546 1.107139 2.192127 4.757736 5.239237 5.794142 5.688305 3.821960 4.253415 2.531638 2.505246 4.365583 3.832899 1.780027 0.000000 4.193233 3.420990 2.845502 2.826264 2.182058 2.180064 1.109588 4.629111 5.736835 6.529015 6.355409 4.061207 2.699922 3.833818 2.645847 2.515484 3.094817 3.093071 2.502647 0.000000 4.669458 4.016190 3.516460 3.513297 2.188428 2.197016 1.106925 5.500449 6.464118 6.892311 7.262782 4.197979 3.864452 4.365348 3.835651 2.545536 2.499835 2.507711 2.544463 1.778867 0.000000 2.492139 2.164508 2.673060 3.506038 4.144119 4.729216 4.979506 1.109273 2.165135 2.840093 3.242607 2.545550 2.924630 3.827591 3.741763 4.772020 4.388700 4.969194 5.636686 5.203598 5.998856 0.000000 3.403071 2.177236 2.834788 2.772864 4.240386 4.208759 4.576835 1.108318 2.162344 3.520790 2.615400 3.093536 2.584295 3.089813 2.517219 4.907371 4.811179 4.785149 4.868775 4.491793 5.679827 1.780841 0.000000 0.992232 2.750748 2.021206 4.140543 2.628682 4.471756 4.073879 3.378110 4.526083 4.579186 5.796637 2.562723 2.868207 4.858588 4.677998 2.926340 2.439263 4.424658 5.571629 4.626835 4.745354 2.870481 4.038628 0.000000 5.809590 4.224936 5.622962 4.741761 6.622082 5.888144 6.958306 3.534901 2.182786 1.103433 2.641926 3.859345 6.169136 4.086887 5.351979 7.592020 6.443149 5.660023 6.484890 7.457875 7.810853 3.820795 4.333223 5.666072 0.000000 4.404163 3.517236 4.596441 4.575165 5.687995 5.667845 6.393651 2.827057 2.175834 1.107792 3.269989 3.063703 5.227728 4.323600 5.220911 6.525428 5.461466 5.444999 6.506338 6.931634 7.259977 2.626692 3.813631 4.182866 1.792543 0.000000 4.631121 2.960013 4.327517 3.547712 5.082024 4.431949 5.445354 2.922870 2.185034 1.107848 3.226979 2.293708 5.079120 3.076799 4.409771 6.088134 4.773508 4.051161 5.154648 6.099427 6.210818 3.282435 3.927071 4.352311 1.786095 1.777604 0.000000 5.668693 3.886755 5.028095 3.849567 6.262622 5.368679 6.235406 2.761482 2.147877 3.524386 1.096708 4.514009 4.866854 3.439731 3.578792 7.079117 6.713240 5.856702 5.692854 6.151653 7.286365 3.535874 2.387910 6.138895 3.737151 4.200732 4.172423 0.000000 6.461059 4.562517 5.959923 4.612786 7.107098 6.023100 7.133145 3.532083 2.150968 2.756829 1.096692 4.770019 6.104216 3.871336 4.741336 8.045205 7.290216 6.197598 6.362201 7.297971 8.104958 4.172236 3.710358 6.676254 2.418920 3.570572 3.490147 1.867067 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,10,6,7,4,5,8,9,2,3,1/CRV:1.3,8.3/rA:29OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s9;s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6517124 0.6677348 0.5480475 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= 5253 NPrTT= 25936 LenC2= 5047 LenP2D= 17511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.59D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.143868764752 -466.231099987037 -0.087231222285 -466.426165995368 -0.195066008331 -466.427882497681 -0.001716502313 -466.431232311388 -0.003349813707 -466.431326128133 -0.000093816745 -466.431332487604 -0.000006359471 -466.431466433660 -0.000133946056 -466.431465990521 0.000000443139 -466.431466744843 -0.000000754322 -466.431466770668 -0.000000025826 -466.431466774369 -0.000000003700 -466.431466774472 -0.000000000103 -466.431466774463 0.000000000009 -466.431466774 14 4.638952742696e+02 -2.377406089920e+03 8.005830642254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.11D+02 5.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.19D+01 1.08D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 3.31D-02 2.28D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 5.44D-06 2.69D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.08D-10 1.46D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 8.57D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.055 -6.936 102.472 -5.219 7.048 97.620 174.590 -20.159 169.677 -14.012 19.571 175.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.400S 2018-02-10T13:24:39.000+01:00 -18.75231 -9.94207 -9.90631 -9.89979 -9.89367 -9.89310 -9.89087 -9.88804 -9.88664 -9.88593 -9.87671 -0.91896 -0.75451 -0.72449 -0.67685 -0.66044 -0.61394 -0.59915 -0.54931 -0.53065 -0.50445 -0.46248 -0.44171 -0.40637 -0.40307 -0.39815 -0.38949 -0.37247 -0.36915 -0.36038 -0.35425 -0.32666 -0.32033 -0.31559 -0.30855 -0.29652 -0.29063 -0.28332 -0.27608 -0.26862 -0.25283 -0.21462 -0.20320 -0.01071 0.04461 0.08015 0.08450 0.10621 0.10764 0.11830 0.12349 0.12587 0.13081 0.13905 0.14728 0.15367 0.15893 0.16558 0.17011 0.17375 0.17679 0.18659 0.18896 0.19534 0.20404 0.21299 0.21985 0.22696 0.23210 0.23865 0.25315 0.26282 0.26610 0.27918 0.28824 0.30278 0.30643 0.32038 0.33367 0.34878 0.35619 0.36504 0.36955 0.38506 0.38578 0.41519 0.42585 0.43067 0.43911 0.46274 0.46717 0.48744 0.49405 0.51153 0.52296 0.53279 0.55728 0.55822 0.60125 0.63570 0.67976 0.68887 0.73616 0.74577 0.78586 0.81812 0.84859 0.86831 0.89258 0.92080 0.95462 0.96214 0.96847 1.00745 1.03138 1.04215 1.06175 1.07432 1.07726 1.10335 1.11483 1.13816 1.14198 1.17048 1.18737 1.19870 1.20542 1.22515 1.25216 1.25628 1.34670 1.39858 1.44741 1.47999 1.73517 22.40509 22.48910 22.58659 22.59675 22.62629 22.66773 22.67941 22.68714 22.70193 22.71415 41.53121 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.441360 -0.055528 -0.119912 -0.440305 -0.446574 -0.398521 -0.386812 -0.596708 0.572470 -0.829754 -0.759352 0.196407 0.222432 0.225029 0.190163 0.222128 0.179275 0.188186 0.202873 0.196474 0.202753 0.236894 0.207884 0.318804 0.227437 0.224521 0.222003 0.221925 0.217168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.122555 0.140879 0.102520 -0.025112 -0.045171 -0.007462 0.012415 -0.151930 0.572470 -0.155793 -0.320258 0.00000 -3.10974592e-01 -5.10599953e-01 6.47865787e-01 1.24054975e+02 -6.93624181e+00 1.02471526e+02 -5.21887324e+00 7.04807591e+00 9.76199044e+01 -8.2806 -0.0008 -0.0004 0.0004 8.0735 14.8493 27.1407 65.1544 90.9335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9617 65.0982 90.8906 135.5498 172.3058 185.9292 222.0684 287.5280 318.3355 333.2460 359.0520 394.1027 404.0609 424.5596 440.6263 481.0719 534.8384 556.0739 698.2736 776.6866 808.0129 821.0811 848.1201 876.8472 884.7559 920.4070 937.6500 960.4117 970.5380 998.3743 1004.1388 1036.4012 1052.9103 1060.6733 1067.1903 1092.5347 1110.9936 1129.6910 1174.1697 1199.6564 1203.7477 1250.5982 1257.5109 1284.4837 1290.4324 1299.9206 1314.1915 1329.0511 1336.3083 1339.8791 1341.4521 1351.1963 1365.6928 1391.0899 1426.8582 1457.5225 1460.5048 1462.5230 1468.0124 1468.5315 1475.1795 1477.1258 1665.9034 2931.3671 2947.1972 2959.4764 2962.7002 2966.2456 2967.4017 2971.7018 3016.1623 3027.1200 3030.5754 3032.0961 3034.9825 3038.8385 3046.7436 3083.0622 3084.4093 3186.7836 3537.5445 2.8814 2.8650 3.0128 3.1970 1.2736 1.6693 4.3958 1.1903 1.5930 2.3581 2.7749 2.7747 2.1600 3.4410 2.8768 2.6463 2.1265 1.9715 1.1185 1.9838 2.3730 1.9715 2.0613 2.3916 1.5000 1.7715 1.3448 1.8642 1.8927 2.6383 1.3864 1.5055 1.3668 2.1705 1.5892 1.7143 2.5915 1.7949 1.3292 1.4996 1.5037 1.2885 1.2320 1.3292 1.5673 1.9989 1.3653 1.4055 1.4354 1.4683 1.4939 1.4980 1.2100 1.2396 1.1750 1.0797 1.0916 1.0886 1.0737 1.0665 1.0933 1.0720 4.9822 1.0801 1.0670 1.0624 1.0415 1.0585 1.0618 1.0622 1.0856 1.0999 1.0961 1.0987 1.0965 1.0983 1.0997 1.0979 1.0629 1.1139 1.0656 0.0012 0.0072 0.0147 0.0346 0.0223 0.0340 0.1277 0.0580 0.0951 0.1543 0.2108 0.2539 0.2078 0.3654 0.3291 0.3608 0.3584 0.3592 0.3213 0.7051 0.9128 0.7831 0.8736 1.0834 0.6918 0.8842 0.6966 1.0131 1.0504 1.5494 0.8236 0.9528 0.8928 1.4387 1.0664 1.2056 1.8846 1.3496 1.0797 1.2716 1.2838 1.1873 1.1478 1.2921 1.5377 1.9901 1.3892 1.4627 1.5102 1.5531 1.5839 1.6114 1.3297 1.4133 1.4094 1.3514 1.3718 1.3719 1.3632 1.3551 1.4018 1.3781 8.1466 5.4683 5.4604 5.4826 5.3861 5.4875 5.5084 5.5265 5.8186 5.9385 5.9315 5.9515 5.9509 5.9758 6.0144 6.1489 5.9580 6.6650 7.8572 0.1907 0.1665 0.5785 1.8382 0.7157 2.5972 1.6201 109.9207 14.1689 5.0136 6.6981 16.2655 6.0721 4.1869 2.1368 4.1252 3.6266 9.8371 1.2814 2.0345 3.4140 4.4022 14.8021 8.7738 5.6497 7.2826 82.8953 5.6259 17.3357 60.5411 11.9220 3.6150 3.6231 3.8253 5.6877 6.4778 2.9258 0.6380 9.5103 5.5827 6.6489 0.5153 3.1492 8.3775 1.9378 19.9337 2.7141 0.4486 0.1259 0.5515 2.2656 2.1334 31.4181 23.9409 0.6033 3.7336 5.1197 10.1853 26.7942 14.5117 4.4755 14.1074 29.9480 6.6342 33.6537 9.4939 44.6134 13.4097 43.6473 34.6124 16.8786 24.5451 57.6083 48.1092 26.6690 33.6472 111.7987 33.4925 6.9116 28.8401 4.9712 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.01 0.11 0.00 -0.04 -0.03 0.01 0.00 0.04 -0.03 -0.02 -0.10 0.01 -0.01 0.04 -0.03 -0.03 -0.09 -0.02 0.01 -0.03 0.00 -0.03 -0.03 0.00 0.02 0.02 0.08 0.26 -0.05 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