Gaussian 09 GINC-KIMIK2022 CBGUSER 000230736 EM64L-G09RevD.01 4-Jan-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:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14141.inp" -scrdir="/scratch/" chk=000230736.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 000230736 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 33 3 6 7 8 5 12 5 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.44 0.9753 1.567 1.5386 1.5383 1.5378 1.5343 1.1163 1.5541 1.5369 1.5405 1.5442 1.1058 1.1082 1.0932 1.099 1.0945 1.0959 1.0949 1.0952 1.094 1.0959 1.0949 1.0929 1.1008 1.0934 1.0965 1.0945 1.0935 1.0938 1.0936 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 6 6 7 1 1 1 2 2 5 5 5 5 9 9 10 3 3 3 4 4 13 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 6 7 8 7 8 8 2 5 12 5 12 12 9 10 11 10 11 11 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.888 107.9263 109.1643 110.7997 109.4743 109.4988 109.9413 109.1947 110.4738 101.2382 113.8733 109.8488 111.4672 110.2891 110.2848 108.1604 109.8815 109.268 108.9176 114.4739 109.4435 109.4075 108.8351 108.708 105.5951 111.7548 110.6696 111.8012 107.9699 107.5955 106.8266 111.7359 111.6657 111.0389 107.5451 107.4011 107.2201 112.0171 111.0366 111.3649 107.0679 108.1144 106.9988 111.7941 110.9941 111.7385 107.742 107.6741 106.6526 111.2212 111.2882 111.6844 107.1854 107.7077 107.5373 111.6573 111.7773 110.9816 107.7183 107.1661 107.3053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 33 33 33 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 2 2 2 12 12 12 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 5 12 1 5 12 1 5 12 1 5 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -69.7049 56.2688 174.4634 -53.8436 -177.837 56.3422 -172.75 63.2566 -62.5642 66.0348 -57.9587 176.2205 173.0797 52.71 -66.2452 -68.2115 171.4188 52.4636 52.3841 -67.9856 173.0592 -62.4956 58.0068 177.6173 179.5662 -59.9314 59.6791 59.2402 179.7427 -60.6468 62.593 -177.7556 -58.6257 -178.4737 -58.8224 60.3075 -58.1627 61.4887 -179.3814 78.3573 -44.1122 -159.3666 -158.3425 79.188 -36.0664 -33.3806 -155.8501 88.8955 -63.4097 59.3895 173.9343 58.1366 -179.0641 -64.5193 177.1493 -60.0514 54.4934 173.4746 53.1455 -65.7657 51.6892 -68.6399 172.4489 -67.7584 171.9125 53.0013 -63.5059 177.0569 56.861 58.2821 -61.1551 178.649 177.9437 58.5065 -61.6894 58.8306 -61.9172 178.3285 -61.2526 177.9997 58.2453 178.7058 57.958 -61.7964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5894 LenP2D= 20158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00193 0.00236 0.00249 0.00254 0.00280 0.00309 0.00403 0.00452 0.00644 0.03488 0.03951 0.04504 0.04545 0.04705 0.04796 0.05175 0.05197 0.05313 0.05325 0.05380 0.05415 0.05445 0.05477 0.05497 0.05509 0.05528 0.05563 0.05566 0.05596 0.05705 0.05801 0.07976 0.09328 0.12564 0.13474 0.14309 0.14717 0.14845 0.15468 0.15769 0.15832 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16018 0.16025 0.16035 0.16126 0.16219 0.16249 0.16422 0.16883 0.19996 0.23068 0.25145 0.25976 0.28260 0.28531 0.28601 0.28732 0.28904 0.29268 0.30353 0.32129 0.32902 0.33188 0.33357 0.33877 0.34022 0.34081 0.34094 0.34187 0.34248 0.34264 0.34292 0.34308 0.34333 0.34367 0.34385 0.34405 0.34426 0.34455 0.34521 0.34608 0.36056 0.36745 0.51713 RFO step: Lambda=-3.28931738D-08. 1 2 0.00033682 0.00000007 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.80650 1.87235 2.97702 2.93450 2.93404 2.93248 2.91943 2.09030 2.96068 2.93456 2.93239 2.93800 2.10156 2.09276 2.09059 2.08492 2.09226 2.08871 2.09262 2.09030 2.09003 2.08973 2.09161 2.09183 2.08358 2.09403 2.08778 2.09068 2.09264 2.09235 2.09201 2.09075 1.88416 1.87980 1.92610 1.94124 1.89612 1.90651 1.91318 1.92064 1.94195 1.79905 2.00735 1.86536 1.91633 1.95709 1.93423 1.86957 1.90735 1.89438 1.89972 2.06137 1.90270 1.88214 1.88798 1.86697 1.85184 1.93092 1.92927 1.93502 1.90120 1.88286 1.88314 1.96154 1.94144 1.91760 1.88769 1.87534 1.87706 1.95493 1.92147 1.94265 1.87544 1.89573 1.87041 1.92193 1.94033 1.93612 1.89723 1.87607 1.89044 1.94768 1.92507 1.94303 1.87556 1.88945 1.88040 1.93862 1.94322 1.93194 1.88358 1.88084 1.88327 -1.44322 0.80266 2.85544 -0.99602 3.07753 0.94562 -3.06326 1.01029 -1.12162 1.09258 -1.11706 3.03422 3.04312 0.93567 -1.15184 -1.15366 3.02207 0.93456 0.93262 -1.17483 3.02085 -1.25825 0.86133 2.93779 2.96770 -1.19590 0.88055 0.88558 3.00517 -1.20156 1.05840 -3.13919 -1.06776 3.13103 -1.06655 1.00488 -1.07644 1.00916 3.08059 1.14751 -1.01538 -3.01863 -2.93698 1.18332 -0.81993 -0.83280 -2.99568 1.28425 -1.21080 0.95939 2.94758 0.92582 3.09601 -1.19899 2.99586 -1.11714 0.87105 -3.06906 1.11034 -0.99441 1.06231 -1.04148 3.13696 -1.00720 -3.11098 1.06746 -1.19681 3.00294 0.91644 0.96850 -1.11494 3.08175 3.03468 0.95124 -1.13526 1.02455 -1.07513 3.11326 -1.09204 3.09146 0.99667 3.11683 1.01714 -1.07765 0.00010 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00003 -0.00015 0.00000 0.00013 0.00001 0.00007 -0.00002 -0.00003 -0.00002 0.00004 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00010 0.00005 0.00001 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-0.00038 -0.00028 -0.00026 -0.00031 -0.00022 0.00033 0.00036 0.00035 0.00036 0.00039 0.00038 0.00037 0.00040 0.00039 -0.00011 -0.00012 -0.00009 -0.00011 -0.00012 -0.00009 -0.00009 -0.00010 -0.00008 0.00015 0.00000 0.00003 -0.00006 -0.00003 0.00001 -0.00009 0.00002 0.00001 -0.00007 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00011 0.00005 -0.00005 -0.00005 -0.00003 -0.00005 -0.00008 -0.00001 0.00004 0.00011 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 -0.00005 -0.00001 0.00005 0.00001 0.00001 -0.00010 0.00005 0.00001 0.00002 -0.00002 0.00004 0.00006 -0.00003 -0.00004 -0.00002 0.00006 -0.00007 0.00003 -0.00007 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00048 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0.00001 -0.00007 0.00004 0.00001 0.00010 -0.00004 -0.00010 -0.00002 -0.00007 -0.00022 -0.00011 0.00018 0.00017 0.00004 -0.00006 0.00004 -0.00002 0.00001 0.00006 -0.00003 0.00009 -0.00007 0.00005 0.00000 -0.00002 -0.00007 0.00007 -0.00009 0.00006 -0.00006 -0.00001 0.00003 -0.00005 -0.00009 -0.00004 0.00006 0.00006 0.00007 0.00008 -0.00001 0.00006 -0.00007 -0.00005 -0.00001 0.00011 -0.00004 0.00001 -0.00006 0.00002 -0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00005 0.00006 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00075 0.00076 0.00064 -0.00040 -0.00018 -0.00048 -0.00039 -0.00017 -0.00046 -0.00044 -0.00022 -0.00051 -0.00049 -0.00040 -0.00041 -0.00048 -0.00039 -0.00040 -0.00058 -0.00049 -0.00050 0.00020 0.00018 0.00019 0.00017 0.00015 0.00016 0.00032 0.00030 0.00031 -0.00033 -0.00038 -0.00035 -0.00028 -0.00033 -0.00031 -0.00039 -0.00044 -0.00042 0.00033 0.00033 0.00041 0.00019 0.00018 0.00027 0.00057 0.00056 0.00065 -0.00014 -0.00016 -0.00025 -0.00013 -0.00016 -0.00025 -0.00016 -0.00018 -0.00027 -0.00038 -0.00035 -0.00028 -0.00040 -0.00037 -0.00030 -0.00041 -0.00037 -0.00030 0.00018 0.00021 0.00020 0.00014 0.00017 0.00016 0.00020 0.00023 0.00021 -0.00023 -0.00026 -0.00022 -0.00018 -0.00021 -0.00017 -0.00021 -0.00024 -0.00020 2.80689 1.87232 2.97690 2.93444 2.93413 2.93250 2.91941 2.09031 2.96067 2.93447 2.93242 2.93803 2.10157 2.09278 2.09059 2.08496 2.09224 2.08869 2.09261 2.09028 2.09003 2.08973 2.09161 2.09182 2.08362 2.09405 2.08778 2.09067 2.09262 2.09235 2.09201 2.09076 1.88409 1.87984 1.92611 1.94134 1.89608 1.90641 1.91316 1.92057 1.94173 1.79894 2.00753 1.86554 1.91636 1.95703 1.93427 1.86956 1.90736 1.89444 1.89969 2.06147 1.90263 1.88219 1.88798 1.86695 1.85177 1.93098 1.92917 1.93509 1.90114 1.88285 1.88317 1.96149 1.94135 1.91756 1.88775 1.87540 1.87713 1.95501 1.92146 1.94271 1.87537 1.89568 1.87040 1.92204 1.94029 1.93613 1.89716 1.87609 1.89040 1.94770 1.92501 1.94301 1.87556 1.88946 1.88044 1.93867 1.94318 1.93193 1.88359 1.88082 1.88327 -1.44247 0.80343 2.85607 -0.99642 3.07735 0.94515 -3.06365 1.01012 -1.12208 1.09214 -1.11728 3.03370 3.04263 0.93527 -1.15226 -1.15414 3.02168 0.93416 0.93205 -1.17532 3.02035 -1.25805 0.86151 2.93797 2.96787 -1.19576 0.88071 0.88590 3.00546 -1.20126 1.05807 -3.13957 -1.06811 3.13075 -1.06689 1.00457 -1.07683 1.00871 3.08017 1.14784 -1.01505 -3.01821 -2.93679 1.18350 -0.81966 -0.83223 -2.99512 1.28490 -1.21094 0.95923 2.94733 0.92568 3.09585 -1.19924 2.99570 -1.11732 0.87078 -3.06945 1.10999 -0.99468 1.06191 -1.04184 3.13667 -1.00760 -3.11135 1.06716 -1.19663 3.00315 0.91664 0.96864 -1.11477 3.08191 3.03488 0.95147 -1.13504 1.02432 -1.07539 3.11303 -1.09222 3.09125 0.99650 3.11662 1.01691 -1.07785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000010 0.001525 0.000337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.901931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 33 3 6 7 8 5 12 5 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4851 0.9908 1.5754 1.5529 1.5526 1.5518 1.5449 1.1061 1.5667 1.5529 1.5518 1.5547 1.1121 1.1074 1.1063 1.1033 1.1072 1.1053 1.1074 1.1061 1.106 1.1058 1.1068 1.107 1.1026 1.1081 1.1048 1.1063 1.1074 1.1072 1.107 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 6 6 7 1 1 1 2 2 5 5 5 5 9 9 10 3 3 3 4 4 13 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 6 7 8 7 8 8 2 5 12 5 12 12 9 10 11 10 11 11 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.9546 107.7046 110.3573 111.2246 108.6395 109.2351 109.6171 110.0446 111.2654 103.0779 115.0129 106.8774 109.7975 112.1329 110.8234 107.1187 109.283 108.5402 108.8459 118.108 109.0165 107.8387 108.1734 106.9697 106.1026 110.6335 110.5388 110.8686 108.9307 107.8797 107.8962 112.3881 111.2365 109.8702 108.1568 107.4493 107.5476 112.0092 110.0924 111.3056 107.455 108.6176 107.1663 110.1186 111.1728 110.9316 108.7031 107.4907 108.3143 111.5941 110.2982 111.3272 107.4614 108.2574 107.7389 111.0745 111.3383 110.6918 107.9211 107.7642 107.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 33 33 33 6 6 6 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 2 2 2 12 12 12 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 5 12 1 5 12 1 5 12 1 5 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -82.6905 45.9893 163.6044 -57.0676 176.3296 54.1801 -175.512 57.8852 -64.2642 62.6 -64.0028 173.8478 174.3579 53.6097 -65.9956 -66.1001 173.1517 53.5464 53.4353 -67.3129 173.0817 -72.0924 49.3507 168.3229 170.0366 -68.5202 50.452 50.7402 172.1833 -68.8445 60.6417 -179.8624 -61.1779 179.3951 -61.1091 57.5755 -61.6754 57.8204 176.505 65.7472 -58.177 -172.9547 -168.2767 67.7991 -46.9786 -47.7158 -171.6401 73.5822 -69.3738 54.9689 168.884 53.0454 177.3881 -68.6968 171.6499 -64.0074 49.9076 -175.8444 63.6178 -56.9753 60.8657 -59.6721 179.7348 -57.7082 -178.246 61.1609 -68.5723 172.0556 52.5081 55.4909 -63.8812 176.5713 173.8742 54.502 -65.0455 58.7024 -61.6006 178.3765 -62.5693 177.1277 57.1049 178.5811 58.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452078 0.000000 1.440002 1.566957 0.000000 3.200361 3.966101 2.597060 0.000000 2.444010 2.599104 1.534276 1.554069 0.000000 2.821953 1.538618 2.511343 5.087574 3.911499 0.000000 3.789486 1.538278 2.530657 4.303442 3.081657 2.512323 0.000000 3.002943 1.537779 2.555670 4.596446 3.060969 2.512296 2.518855 0.000000 2.991811 4.639659 3.104628 1.536926 2.536479 5.484845 5.357265 5.189282 0.000000 3.892774 4.306978 3.053906 1.540479 2.539320 5.227089 4.290547 5.326538 2.519037 0.000000 4.544994 5.072710 3.915354 1.544220 2.509123 6.374533 5.199403 5.420760 2.512590 2.510014 0.000000 1.986532 2.211187 1.116308 2.704903 2.203124 2.719561 2.795552 3.520181 3.174798 2.591751 4.167062 0.000000 2.583879 3.002351 2.169439 2.178918 1.105846 4.316663 3.720166 2.909495 2.758672 3.490884 2.727377 3.079607 0.000000 3.367708 2.675663 2.170735 2.179001 1.108207 4.143269 2.605026 3.091410 3.486383 2.802811 2.679876 2.733287 1.763502 0.000000 3.799744 2.192972 3.484938 6.047645 4.762529 1.093160 2.841832 2.715274 6.514347 6.201580 7.246736 3.765858 5.074751 4.842187 0.000000 2.395181 2.183780 2.687941 5.220220 4.137167 1.099006 3.472801 2.827362 5.307695 5.517590 6.568623 2.955092 4.381845 4.617821 1.773165 0.000000 3.248548 2.194547 2.815500 5.200970 4.257691 1.094474 2.716899 3.478811 5.616778 5.023031 6.570319 2.567738 4.878226 4.466269 1.765283 1.761270 0.000000 4.159573 2.194522 2.807081 3.944897 2.764871 3.482966 1.095908 2.777537 5.196417 4.043137 4.549592 3.196495 3.359417 1.951387 3.838683 4.338149 3.748317 0.000000 4.059265 2.192897 2.768872 4.336160 3.427591 2.773055 1.094920 3.486125 5.392324 3.938582 5.338500 2.577388 4.285271 3.019968 3.227829 3.744388 2.525228 1.767291 0.000000 4.616925 2.185302 3.498774 5.378174 4.093056 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85953 0.94045 0.90009 1.34994 1.08155 1.03778 0.53719 0.35843 0.23277 1.17437 0.81400 0.72677 0.47397 0.85733 0.86180 0.85300 0.01403 -0.01980 -0.06120 1.17446 0.81395 0.73910 0.58050 0.90124 0.73038 0.90761 0.03141 0.02752 0.19681 1.17438 0.81403 0.72666 0.46724 0.85025 0.86395 0.85268 0.00106 -0.06271 -0.03804 1.17429 0.81406 0.72203 0.64946 0.87212 0.90490 0.88975 0.06037 0.21618 0.18280 1.17423 0.81422 0.72472 0.69639 0.89527 0.91497 0.91118 0.19161 0.20172 0.21952 1.17423 0.81424 0.72501 0.70100 0.92443 0.88374 0.91224 0.22660 0.16512 0.21688 1.17422 0.81424 0.72432 0.70262 0.92339 0.91942 0.88126 0.24520 0.23662 0.14724 1.17422 0.81425 0.72439 0.70399 0.92817 0.88040 0.91637 0.23026 0.15563 0.23515 1.17424 0.81424 0.72592 0.69803 0.92395 0.92029 0.87488 0.23792 0.23538 0.14368 1.17425 0.81421 0.72665 0.69798 0.90376 0.90224 0.90969 0.20483 0.19875 0.21931 0.51631 0.27043 0.51511 0.27868 0.51490 0.28572 0.51648 0.27460 0.50972 0.24601 0.51607 0.27422 0.51741 0.27391 0.51523 0.26486 0.51454 0.26883 0.51771 0.24625 0.51379 0.26105 0.51728 0.28248 0.51698 0.27918 0.50829 0.21050 0.51718 0.28358 0.51711 0.26637 0.51534 0.26797 0.51662 0.26859 0.51663 0.27080 0.51684 0.27285 0.51550 0.26776 0.49674 0.18200 -0.3016 1.3782 0.9625 1.7079 -72.6277 -76.7118 -69.6584 -0.6135 -1.3394 -2.0308 0.3717 -3.7125 3.3409 -0.6135 -1.3394 -2.0308 -4.2068 4.0178 -4.6317 -0.8557 -0.1202 -3.6981 -1.5013 -8.9431 1.8553 1.6457 -2056.2394 -584.6449 -450.7707 -37.1373 -27.7317 -12.0202 4.3197 5.6998 5.7541 -453.5258 -430.6370 -162.6979 2.3617 -9.3783 -2.8642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508237 0.000000 1.485136 1.575371 0.000000 3.196223 4.063098 2.668711 0.000000 2.501324 2.631846 1.544896 1.566723 0.000000 2.902974 1.552870 2.526087 5.181133 3.946708 0.000000 3.873352 1.552624 2.567919 4.469854 3.094815 2.522546 0.000000 3.030480 1.551801 2.580686 4.688425 3.172276 2.531255 2.537033 0.000000 3.080729 4.784054 3.292028 1.552903 2.588320 5.702534 5.571910 5.198103 0.000000 3.759665 4.497758 3.112086 1.551753 2.567307 5.338297 4.688797 5.520011 2.531993 0.000000 4.608909 5.110225 3.955493 1.554724 2.511129 6.418686 5.219672 5.518723 2.522706 2.526602 0.000000 2.042698 2.171904 1.106140 2.849711 2.183535 2.662141 2.799712 3.507252 3.567074 2.694582 4.224962 0.000000 2.732910 2.937931 2.177868 2.185919 1.112099 4.328502 3.562509 2.893964 2.771995 3.515568 2.751500 3.092091 0.000000 3.434060 2.756735 2.159017 2.166531 1.107443 4.174807 2.618156 3.375465 3.508136 2.840885 2.610300 2.583887 1.773803 0.000000 3.888628 2.201373 3.504538 6.149340 4.805706 1.106293 2.819681 2.726376 6.711593 6.359209 7.290368 3.714435 5.066822 4.904952 0.000000 2.472488 2.197916 2.707699 5.292943 4.197413 1.103294 3.490716 2.838089 5.508412 5.525211 6.642680 2.911691 4.475114 4.681038 1.798083 0.000000 3.340040 2.205031 2.818965 5.287149 4.244168 1.107176 2.719699 3.502966 5.908474 5.116892 6.569092 2.495116 4.860715 4.380466 1.789367 1.787132 0.000000 4.304475 2.222519 2.942162 4.263222 2.896532 3.503178 1.105299 2.741055 5.482243 4.680802 4.698136 3.346123 3.210248 2.149682 3.782681 4.374766 3.789940 0.000000 4.117547 2.209627 2.742165 4.386843 3.288030 2.849728 1.107368 3.509382 5.590983 4.234830 5.187580 2.528690 4.034934 2.750205 3.305625 3.815197 2.599780 1.791864 0.000000 4.676488 2.191268 3.522309 5.570155 4.160671 2.679213 1.106140 2.849862 6.631481 5.768570 6.288493 3.734775 4.513142 3.678767 2.524848 3.737649 2.906572 1.782825 1.785616 0.000000 3.442311 2.217585 2.857588 4.359742 2.864661 3.513914 2.820492 1.105995 4.945530 5.396280 4.911671 3.873129 2.317992 2.959226 3.766523 3.845380 4.381227 2.572650 3.802302 3.276585 0.000000 4.026998 2.193171 3.541944 5.721689 4.174479 2.779661 2.759833 1.105837 6.298810 6.478689 6.480885 4.341637 3.915166 4.197439 2.514355 3.228006 3.763605 3.008372 3.812962 2.625322 1.783206 0.000000 2.716893 2.209367 2.851631 4.925998 3.565487 2.769587 3.512782 1.106831 5.100893 5.834696 5.874649 3.812012 3.158890 4.054767 3.024448 2.628560 3.820715 3.795121 4.380709 3.835154 1.797198 1.780577 0.000000 4.097903 5.829768 4.305697 2.195310 3.544824 6.711816 6.525701 6.297137 1.106951 2.779692 2.740687 4.421401 3.772482 4.333289 7.746352 6.509006 6.825036 6.401351 6.439873 7.607092 6.010957 7.395220 6.204506 0.000000 2.435831 4.541728 3.027804 2.205457 2.880275 5.188413 5.528621 5.058677 1.102586 2.784030 3.498567 3.191398 3.166796 3.902283 6.234612 4.838038 5.357981 5.653614 5.519624 6.536822 5.038744 6.148985 4.822279 1.795489 0.000000 3.292599 4.953683 3.638518 2.206569 2.826120 5.969017 5.831720 5.027490 1.108116 3.507993 2.782290 4.190879 2.551132 3.768663 6.892820 5.724935 6.361399 5.639622 6.048368 6.842213 4.644001 6.119787 4.826513 1.786222 1.792055 0.000000 3.292402 4.295563 2.880493 2.211427 2.902986 4.836464 4.690529 5.449062 2.757602 1.104803 3.504327 2.211652 3.878691 3.356450 5.907745 4.904843 4.512764 4.932892 4.184259 5.714234 5.540737 6.395238 5.650592 3.091624 2.552079 3.790928 0.000000 4.663114 5.597513 4.178226 2.196141 3.527535 6.412219 5.768745 6.572962 2.807237 1.106339 2.722355 3.754646 4.355746 3.788698 7.447180 6.543385 6.153224 5.702408 5.275126 6.846607 6.390413 7.552377 6.840884 2.598729 3.177861 3.819394 1.782723 0.000000 4.299113 4.415016 3.305344 2.210010 2.770753 5.294781 4.236892 5.547932 3.509828 1.107377 2.825553 2.790074 3.805538 2.606323 6.229426 5.693249 4.973446 4.177880 3.630256 5.274311 5.412703 6.393077 6.054472 3.814109 3.793101 4.378626 1.792608 1.787964 0.000000 4.781467 5.263727 4.253840 2.209321 2.744024 6.661437 5.470006 5.352901 2.796365 3.504341 1.107226 4.769311 2.518828 2.911665 7.457913 6.840256 6.982909 4.840675 5.651551 6.483396 4.592318 6.296428 5.647147 3.121525 3.818589 2.597872 4.378383 3.761402 3.832227 0.000000 5.137756 5.133221 4.193517 2.212528 2.772501 6.488203 4.908340 5.633035 3.503215 2.770058 1.107045 4.372210 3.153026 2.403356 7.285745 6.887090 6.564174 4.271636 4.796064 5.932206 4.999616 6.485345 6.178333 3.756279 4.374563 3.816205 3.819320 3.036150 2.615314 1.790486 0.000000 5.334638 6.101889 4.832087 2.203816 3.493450 7.329330 6.236590 6.562396 2.744910 2.788575 1.106376 4.970380 3.757027 3.657724 8.252614 7.488407 7.406073 5.755819 6.104872 7.318560 5.982607 7.550136 6.848164 2.496666 3.762904 3.100868 3.778566 2.523439 3.217124 1.788160 1.789597 0.000000 0.990805 2.855703 2.023494 3.307476 2.569460 3.475263 4.245360 2.863671 2.993875 4.223827 4.532894 2.857083 2.379520 3.566038 4.320297 3.023351 4.111258 4.493513 4.678676 5.025196 3.083477 3.906335 2.359228 4.054532 2.528473 2.859557 3.949784 5.068287 4.814170 4.476396 5.156831 5.282951 0.000000 1.7287076 0.6019293 0.5641443 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5889 LenP2D= 20037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.26D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.436378509636 -468.553980402365 -0.117601892730 -468.824226567098 -0.270246164733 -468.826589432233 -0.002362865135 -468.829660904404 -0.003071472170 -468.829746063321 -0.000085158917 -468.829748583916 -0.000002520595 -468.829585677710 0.000162906205 -468.829586035285 -0.000000357575 -468.829586031170 0.000000004115 -468.829586082899 -0.000000051730 -468.829586083144 -0.000000000245 -468.829586083231 -0.000000000087 -468.829586083238 -0.000000000007 -468.829586083 14 4.667591119559e+02 -2.512681881204e+03 8.656114300170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18639329e-01 5.42232661e-01 3.78696292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 1 1 0.001806903 -0.028436393 -0.003873350 0.002088162 0.001738394 -0.008447024 -0.005908736 0.008138547 -0.003404422 0.001970419 0.004112254 0.003861255 0.002729812 0.005911648 -0.004415626 -0.000784209 -0.005307314 0.001597017 -0.001309382 0.002105483 0.001019795 0.000478904 0.001524468 0.000347955 -0.004179513 -0.007167936 -0.004943693 -0.000622247 -0.002441982 -0.000350520 0.000399116 -0.001707563 -0.002228097 -0.004813611 0.007364903 0.005763932 -0.000320938 -0.001724548 0.002848873 0.002866138 -0.000623227 -0.000704369 -0.007754950 0.004177319 0.001397865 0.000571293 -0.002643378 0.001689793 0.002278511 0.000808990 -0.007806166 0.002012297 0.004872843 0.002240750 0.002397338 -0.001837531 -0.007321015 -0.007004645 0.002107703 0.000644449 0.004862794 0.004733314 0.003475345 -0.005911503 0.001592109 -0.000782519 -0.000722440 -0.007075523 0.004469300 0.009127834 0.000697222 -0.003431702 -0.000332878 -0.000725399 -0.000917090 0.000694414 -0.000216383 0.009063032 -0.001476146 -0.003291748 -0.004063921 0.007329092 -0.001192378 -0.001197285 -0.003048441 0.008372233 -0.000987381 -0.001310977 -0.001875796 0.008383132 -0.002853540 0.008265098 -0.001974040 0.007110447 -0.001812142 -0.002697393 -0.000369319 0.001556715 0.012743117 0.028436393 0.005121501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.836575869430 -468.836621470684 -0.000045601254 -468.836620138951 0.000001331733 -468.836622049310 -0.000001910360 -468.836622067409 -0.000000018099 -468.836622070577 -0.000000003168 -468.836622070598 -0.000000000020 -468.836622070588 0.000000000010 -468.836622071 8 4.662147138327e+02 -2.492575615800e+03 8.558915694233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 939524096 MDV= 868204405 LenX= 868204405 LenY= 868180248 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.748767 -9.939564 -9.909643 -9.908828 -9.890106 -9.880950 -9.880764 -9.877456 -9.875467 -9.869780 -9.869211 -0.915986 -0.743321 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147 148 149 150 151 152 153 154 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 -18.74877 -9.93956 -9.90964 -9.90883 -9.89011 -9.88095 -9.88076 -9.87746 -9.87547 -9.86978 -9.86921 -0.91599 -0.74332 -0.72882 -0.64674 -0.61436 -0.61012 -0.60705 -0.60512 -0.56239 -0.48245 -0.47274 -0.42061 -0.41407 -0.40600 -0.39333 -0.38237 -0.37669 -0.36541 -0.36494 -0.33633 -0.33285 -0.33032 -0.32184 -0.31416 -0.31094 -0.30610 -0.29970 -0.28559 -0.28143 -0.27614 -0.27231 -0.26818 -0.25166 -0.20602 0.04228 0.08323 0.08631 0.09777 0.10538 0.11069 0.11636 0.12409 0.12638 0.12896 0.13317 0.14215 0.14662 0.15309 0.16606 0.16803 0.17206 0.17527 0.17755 0.18600 0.18877 0.19237 0.20481 0.21282 0.21485 0.21576 0.22312 0.23765 0.24295 0.25253 0.26320 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85946 0.94558 0.91753 1.34603 1.04845 1.03932 0.54062 0.35895 0.25734 1.17442 0.81401 0.72647 0.48253 0.85022 0.85247 0.84957 0.00577 -0.04349 -0.05211 1.17451 0.81393 0.73722 0.61270 0.89288 0.70271 0.92409 0.01897 0.02945 0.19967 1.17442 0.81404 0.72586 0.47868 0.84236 0.85440 0.85026 0.00907 -0.06342 -0.03885 1.17431 0.81408 0.72051 0.66723 0.86314 0.90193 0.89159 0.05178 0.22373 0.20869 1.17426 0.81424 0.72368 0.70882 0.88601 0.91760 0.89802 0.19024 0.21803 0.20316 1.17427 0.81427 0.72366 0.71499 0.91840 0.87236 0.90967 0.24194 0.15375 0.22799 1.17426 0.81427 0.72269 0.71286 0.91421 0.91716 0.87158 0.24635 0.24302 0.14833 1.17427 0.81427 0.72386 0.71029 0.91511 0.88247 0.90357 0.23275 0.16910 0.21866 1.17427 0.81427 0.72425 0.71089 0.91675 0.91714 0.86640 0.23900 0.24422 0.13986 1.17429 0.81423 0.72520 0.70620 0.89798 0.88972 0.90635 0.20836 0.18558 0.21944 0.51983 0.25827 0.51310 0.28118 0.51422 0.27041 0.51149 0.28489 0.50792 0.24274 0.51135 0.28574 0.51283 0.27531 0.51042 0.27627 0.51041 0.27333 0.51283 0.26710 0.51033 0.27147 0.51074 0.27739 0.51135 0.28689 0.50849 0.23325 0.51175 0.29605 0.51223 0.25949 0.51078 0.27954 0.51121 0.28163 0.51135 0.28081 0.51154 0.28117 0.51111 0.27598 0.49077 0.18075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H -0.445633 0.340129 -0.106136 0.353167 -0.516994 -0.734058 -0.751301 -0.764733 -0.744334 -0.747054 -0.727340 0.221903 0.205726 0.215363 0.203621 0.249339 0.202907 0.211853 0.213313 0.216256 0.220068 0.218202 0.211875 0.201758 0.258266 0.192200 0.228287 0.209680 0.207162 0.207831 0.207292 0.212907 0.328479 0.00000 4.58824105e-02 5.79538665e-01 3.82980315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1166 1.4730 0.9734 1.7695 -72.5710 -76.7583 -70.5280 -1.2867 -0.7374 -2.5733 0.7148 -3.4726 2.7578 -1.2867 -0.7374 -2.5733 -1.0477 2.3870 -3.8532 0.7751 0.2331 -3.1506 -0.4303 -6.2414 3.1438 1.1955 -2150.7015 -593.9807 -457.3505 -19.6294 -18.1062 5.7068 -4.6497 16.8230 2.5190 -476.8146 -455.1652 -165.4719 1.9084 -6.4852 2.4474 0 -468.8366221 5.28E-9 2.264E-5 0.5314265,-2.5817755,2.050349,-0.9566041,-0.5482253,-1.9132195 C01 [X(C10H22O1)] 0.0458824 0.5795387 0.3829803 @ 0.000007260 -0.000092737 0.000058588 0.000018963 -0.000036054 -0.000007423 -0.000037047 0.000144238 -0.000032061 0.000011973 -0.000018782 0.000007211 0.000009789 -0.000041226 -0.000015598 0.000011694 0.000041015 -0.000007358 0.000000213 0.000042320 -0.000018552 -0.000010860 0.000005436 -0.000022379 -0.000005006 0.000034328 0.000006459 0.000005278 -0.000006558 -0.000003466 -0.000004885 -0.000002195 0.000010071 0.000009745 -0.000013351 -0.000001903 -0.000004242 0.000001646 0.000003147 0.000006774 0.000002376 0.000002899 -0.000004346 0.000003441 -0.000007528 -0.000003638 0.000002163 0.000007781 -0.000004473 0.000005225 0.000000740 0.000005687 -0.000002520 -0.000011090 0.000007077 -0.000007254 -0.000003565 0.000011510 0.000002529 -0.000006185 -0.000006848 0.000010930 0.000002742 -0.000001203 0.000020602 -0.000004578 -0.000005477 0.000015738 0.000004570 -0.000011759 -0.000024251 0.000010116 -0.000008428 -0.000014625 0.000003290 -0.000007589 -0.000004753 0.000012453 -0.000000437 -0.000010324 0.000004281 0.000001325 -0.000019332 0.000010814 0.000008147 -0.000016210 0.000002938 0.000004475 -0.000003007 0.000001315 0.000005886 -0.000010158 -0.000003736 0.000005163 -0.000013437 0.000006268 -0.000014723 0.000004787 -0.000010258 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230736 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14926.inp" -scrdir="/scratch/" chk=000230736-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 000230736 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000352 0.000087 0.078025 0.030096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.019720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.6327263198 154 352 154 45 45 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508237 0.000000 1.485136 1.575370 0.000000 3.196223 4.063097 2.668711 0.000000 2.501323 2.631846 1.544896 1.566723 0.000000 2.902974 1.552871 2.526086 5.181133 3.946708 0.000000 3.873352 1.552624 2.567918 4.469853 3.094814 2.522547 0.000000 3.030480 1.551802 2.580686 4.688425 3.172276 2.531255 2.537033 0.000000 3.080729 4.784054 3.292029 1.552903 2.588321 5.702534 5.571910 5.198104 0.000000 3.759665 4.497757 3.112087 1.551753 2.567307 5.338297 4.688796 5.520011 2.531993 0.000000 4.608908 5.110224 3.955493 1.554723 2.511129 6.418686 5.219671 5.518723 2.522706 2.526602 0.000000 2.042698 2.171904 1.106141 2.849711 2.183535 2.662142 2.799712 3.507253 3.567074 2.694582 4.224962 0.000000 2.732909 2.937931 2.177868 2.185919 1.112100 4.328502 3.562509 2.893964 2.771995 3.515568 2.751500 3.092091 0.000000 3.434060 2.756734 2.159017 2.166532 1.107444 4.174808 2.618156 3.375466 3.508136 2.840885 2.610300 2.583887 1.773803 0.000000 3.888629 2.201374 3.504538 6.149340 4.805705 1.106293 2.819682 2.726376 6.711594 6.359210 7.290368 3.714436 5.066822 4.904952 0.000000 2.472488 2.197916 2.707699 5.292943 4.197413 1.103293 3.490716 2.838089 5.508412 5.525211 6.642680 2.911691 4.475114 4.681039 1.798083 0.000000 3.340040 2.205031 2.818964 5.287149 4.244168 1.107176 2.719699 3.502966 5.908474 5.116892 6.569091 2.495117 4.860715 4.380466 1.789367 1.787131 0.000000 4.304475 2.222519 2.942162 4.263222 2.896532 3.503178 1.105299 2.741055 5.482244 4.680802 4.698136 3.346123 3.210249 2.149682 3.782682 4.374767 3.789940 0.000000 4.117547 2.209627 2.742165 4.386843 3.288030 2.849728 1.107368 3.509382 5.590984 4.234831 5.187581 2.528690 4.034934 2.750206 3.305625 3.815197 2.599780 1.791863 0.000000 4.676489 2.191269 3.522309 5.570156 4.160672 2.679214 1.106141 2.849863 6.631482 5.768570 6.288494 3.734775 4.513143 3.678768 2.524848 3.737649 2.906572 1.782825 1.785615 0.000000 3.442311 2.217585 2.857588 4.359742 2.864661 3.513914 2.820492 1.105995 4.945530 5.396280 4.911671 3.873129 2.317992 2.959226 3.766523 3.845380 4.381226 2.572650 3.802302 3.276585 0.000000 4.026998 2.193172 3.541944 5.721689 4.174479 2.779661 2.759834 1.105837 6.298811 6.478690 6.480885 4.341637 3.915166 4.197439 2.514355 3.228007 3.763605 3.008373 3.812962 2.625322 1.783207 0.000000 2.716893 2.209367 2.851631 4.925997 3.565487 2.769587 3.512781 1.106831 5.100894 5.834696 5.874649 3.812012 3.158890 4.054767 3.024448 2.628560 3.820714 3.795121 4.380709 3.835154 1.797198 1.780577 0.000000 4.097902 5.829768 4.305698 2.195310 3.544824 6.711815 6.525700 6.297137 1.106950 2.779692 2.740686 4.421400 3.772482 4.333290 7.746352 6.509006 6.825035 6.401351 6.439874 7.607093 6.010956 7.395220 6.204505 0.000000 2.435831 4.541728 3.027804 2.205456 2.880275 5.188413 5.528620 5.058677 1.102585 2.784029 3.498566 3.191398 3.166796 3.902284 6.234613 4.838038 5.357981 5.653614 5.519624 6.536823 5.038744 6.148986 4.822280 1.795488 0.000000 3.292599 4.953683 3.638519 2.206569 2.826121 5.969017 5.831720 5.027491 1.108116 3.507993 2.782290 4.190879 2.551133 3.768664 6.892820 5.724936 6.361399 5.639623 6.048369 6.842214 4.644002 6.119787 4.826514 1.786222 1.792055 0.000000 3.292402 4.295563 2.880494 2.211427 2.902985 4.836464 4.690528 5.449063 2.757602 1.104803 3.504327 2.211652 3.878692 3.356450 5.907745 4.904843 4.512764 4.932892 4.184260 5.714235 5.540737 6.395239 5.650592 3.091624 2.552079 3.790928 0.000000 4.663114 5.597512 4.178226 2.196141 3.527536 6.412219 5.768745 6.572963 2.807237 1.106339 2.722355 3.754646 4.355747 3.788698 7.447180 6.543386 6.153225 5.702408 5.275127 6.846608 6.390413 7.552378 6.840884 2.598729 3.177861 3.819394 1.782723 0.000000 4.299112 4.415015 3.305344 2.210010 2.770753 5.294781 4.236891 5.547933 3.509828 1.107377 2.825553 2.790073 3.805538 2.606323 6.229427 5.693249 4.973446 4.177880 3.630257 5.274311 5.412703 6.393077 6.054471 3.814109 3.793101 4.378627 1.792608 1.787964 0.000000 4.781467 5.263727 4.253840 2.209321 2.744024 6.661437 5.470006 5.352901 2.796365 3.504341 1.107226 4.769311 2.518828 2.911666 7.457913 6.840256 6.982909 4.840676 5.651552 6.483397 4.592318 6.296428 5.647147 3.121525 3.818588 2.597871 4.378383 3.761402 3.832227 0.000000 5.137755 5.133220 4.193517 2.212528 2.772501 6.488202 4.908339 5.633035 3.503215 2.770057 1.107045 4.372209 3.153025 2.403355 7.285745 6.887090 6.564174 4.271635 4.796065 5.932206 4.999615 6.485345 6.178333 3.756279 4.374563 3.816205 3.819319 3.036150 2.615314 1.790486 0.000000 5.334638 6.101889 4.832088 2.203816 3.493451 7.329330 6.236590 6.562396 2.744910 2.788575 1.106376 4.970380 3.757027 3.657724 8.252615 7.488407 7.406073 5.755820 6.104873 7.318561 5.982607 7.550137 6.848164 2.496667 3.762904 3.100868 3.778566 2.523439 3.217125 1.788160 1.789597 0.000000 0.990805 2.855703 2.023494 3.307475 2.569460 3.475263 4.245360 2.863671 2.993875 4.223826 4.532893 2.857083 2.379520 3.566038 4.320298 3.023352 4.111258 4.493513 4.678676 5.025196 3.083477 3.906335 2.359228 4.054532 2.528473 2.859557 3.949784 5.068287 4.814170 4.476395 5.156830 5.282951 0.000000 C10H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3)(4,5,6)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3s4;s2;s2;s2;s4;s4;s4;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7287078 0.6019293 0.5641443 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= 6105 NPrTT= 29700 LenC2= 5889 LenP2D= 20037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.26D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.462049937962 -468.570813417006 -0.108763479043 -468.829131977521 -0.258318560515 -468.832279733739 -0.003147756218 -468.836397980336 -0.004118246597 -468.836483026425 -0.000085046089 -468.836485845182 -0.000002818757 -468.836518632299 -0.000032787117 -468.836518840875 -0.000000208576 -468.836518834461 0.000000006414 -468.836518854507 -0.000000020045 -468.836518854688 -0.000000000181 -468.836518854748 -0.000000000060 -468.836518854754 -0.000000000006 -468.836518855 14 4.662152887981e+02 -2.492576202753e+03 8.558916687802e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099412. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.40D+01 2.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 7.74D+00 3.39D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 7.61D-03 9.15D-03. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 1.10D-06 8.03D-05. 33 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 4.25D-11 5.36D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.38D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.400 0.243 106.107 -1.193 -1.588 104.352 174.146 1.203 174.796 -0.773 -2.356 172.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.400S Thu Jan 4 01:56:36 2018 -18.74878 -9.93957 -9.90963 -9.90882 -9.89009 -9.88094 -9.88075 -9.87745 -9.87545 -9.86977 -9.86921 -0.91600 -0.74331 -0.72881 -0.64674 -0.61436 -0.61012 -0.60705 -0.60512 -0.56239 -0.48245 -0.47274 -0.42061 -0.41407 -0.40599 -0.39332 -0.38236 -0.37669 -0.36542 -0.36495 -0.33633 -0.33285 -0.33031 -0.32183 -0.31416 -0.31094 -0.30611 -0.29970 -0.28559 -0.28143 -0.27614 -0.27231 -0.26819 -0.25166 -0.20603 0.04228 0.08324 0.08631 0.09776 0.10539 0.11069 0.11637 0.12411 0.12639 0.12897 0.13318 0.14215 0.14662 0.15310 0.16606 0.16806 0.17205 0.17528 0.17755 0.18600 0.18879 0.19238 0.20482 0.21283 0.21485 0.21577 0.22312 0.23766 0.24295 0.25254 0.26319 0.27046 0.28777 0.29364 0.29461 0.29950 0.30503 0.31325 0.33180 0.33789 0.35128 0.36345 0.37321 0.38528 0.38826 0.39353 0.39515 0.41064 0.42590 0.42929 0.44654 0.47005 0.49354 0.50087 0.51768 0.52672 0.53386 0.55921 0.58572 0.63041 0.64461 0.70873 0.74534 0.81324 0.82616 0.87568 0.89442 0.90516 0.95477 0.96045 0.96868 0.97566 0.99892 1.02427 1.03399 1.05829 1.06557 1.08055 1.09728 1.10439 1.12581 1.12611 1.13554 1.15441 1.16377 1.17534 1.19405 1.21223 1.23427 1.26835 1.28339 1.28738 1.29479 1.32147 1.33645 1.34990 1.48698 1.72859 22.46567 22.54486 22.63068 22.64639 22.64790 22.65224 22.65835 22.68355 22.69350 22.71008 41.52967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H -0.445669 0.340519 -0.106316 0.353826 -0.517014 -0.734294 -0.751273 -0.764546 -0.744490 -0.747132 -0.727467 0.221916 0.205649 0.215347 0.203628 0.249361 0.202918 0.211833 0.213285 0.216211 0.220015 0.218126 0.211800 0.201776 0.258242 0.192170 0.228270 0.209656 0.207117 0.207847 0.207300 0.212902 0.328484 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 -0.117185 0.340519 0.115601 0.353826 -0.096017 -0.078387 -0.109944 -0.114605 -0.092302 -0.102089 -0.099418 0.00000 4.29878478e-02 -5.24011663e-01 -4.56093019e-01 1.25399550e+02 2.43213977e-01 1.06106613e+02 -1.19268392e+00 -1.58844770e+00 1.04351510e+02 -34.1121 -18.7950 -14.6615 -3.9754 -0.0005 -0.0003 -0.0002 59.5087 80.3294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6051 59.4553 79.4579 140.3174 200.2068 209.6711 219.9731 236.1141 245.9442 251.8734 258.7848 277.5020 280.8904 282.2948 309.5273 327.8096 348.8064 367.3900 383.3485 391.5073 421.4702 467.8431 517.6043 531.7376 728.2987 763.1176 820.8390 884.1107 905.7060 919.9657 924.4005 926.4429 927.3856 937.0855 940.7605 951.6945 1007.4391 1010.3647 1022.7104 1031.8079 1084.9012 1123.7191 1176.6051 1211.5376 1223.8958 1243.5410 1248.8956 1253.6975 1298.6937 1314.7024 1348.5022 1354.2477 1369.6715 1369.7780 1371.8872 1375.2717 1397.9014 1399.7128 1439.0587 1455.1084 1458.6571 1464.0967 1465.9641 1469.0215 1471.6570 1478.0619 1481.5785 1485.4373 1490.0821 1496.9297 1498.3869 2944.9083 2959.2599 2962.4847 2966.8873 2968.0393 2969.3651 2973.6023 3013.0263 3027.9729 3048.2229 3056.0205 3057.1365 3057.4387 3061.1071 3063.5953 3064.8124 3067.1483 3070.5942 3071.2173 3090.8527 3091.3863 3556.9657 2.8417 2.9169 2.4684 2.8895 1.0976 1.2352 1.6946 1.2790 1.1696 1.3178 1.1185 1.4355 2.1033 2.2853 1.3931 2.1060 2.1351 2.2615 2.3277 1.9157 2.3509 2.5677 2.5691 2.5757 3.9040 3.2570 2.7408 2.1164 2.1183 1.7650 1.6167 1.5677 1.6394 1.2205 1.2879 2.1284 1.4454 1.3963 1.4418 1.4006 2.8393 1.2034 1.7627 2.4662 2.8491 2.8100 2.3319 3.0667 1.6238 1.3761 1.4466 1.1984 1.2116 1.2124 1.2050 1.2124 1.2129 1.2141 1.0870 1.0506 1.0504 1.0506 1.0492 1.0476 1.0503 1.0569 1.0544 1.0573 1.0562 1.0592 1.0579 1.0634 1.0351 1.0362 1.0355 1.0355 1.0375 1.0368 1.0872 1.0925 1.0988 1.0994 1.0995 1.0996 1.0990 1.0990 1.0984 1.0982 1.0982 1.0989 1.0986 1.0987 1.0657 0.0006 0.0061 0.0092 0.0335 0.0259 0.0320 0.0483 0.0420 0.0417 0.0493 0.0441 0.0651 0.0978 0.1073 0.0786 0.1333 0.1531 0.1798 0.2015 0.1730 0.2460 0.3311 0.4055 0.4291 1.2201 1.1175 1.0880 0.9747 1.0238 0.8801 0.8140 0.7928 0.8307 0.6315 0.6716 1.1358 0.8643 0.8398 0.8885 0.8786 1.9690 0.8953 1.4378 2.1328 2.5145 2.5602 2.1430 2.8399 1.6136 1.4014 1.5499 1.2950 1.3392 1.3403 1.3362 1.3511 1.3965 1.4014 1.3263 1.3107 1.3168 1.3268 1.3284 1.3320 1.3403 1.3604 1.3636 1.3746 1.3817 1.3984 1.3994 5.4335 5.3408 5.3582 5.3702 5.3746 5.3898 5.4014 5.8153 5.9019 6.0155 6.0497 6.0545 6.0563 6.0674 6.0772 6.0790 6.0869 6.1006 6.1068 6.1836 6.1866 7.9445 0.1126 0.3866 1.8076 0.5094 6.4316 4.5681 4.3556 21.6202 3.8606 11.6875 10.5628 16.7066 37.2657 0.1895 63.8581 7.1194 4.1563 0.7237 1.2587 0.0152 0.0527 2.1983 11.0540 1.0313 1.3342 3.8004 6.4817 19.9376 13.4274 5.7757 3.3482 1.4674 2.3647 0.7751 7.2293 42.1779 0.3193 0.7467 3.5851 17.7045 5.9940 23.3620 8.0345 8.5616 5.3394 35.0055 2.0781 5.0298 10.5566 4.9631 7.6105 17.3565 31.6552 17.2873 21.2704 42.6559 14.8220 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