Gaussian 09 GINC-KIMIK2030 CBGUSER 000250392 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22335.inp" -scrdir="/scratch/" chk=000250392.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 000250392 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 17 12 16 33 18 34 18 8 12 25 11 12 29 8 9 19 20 21 22 10 23 24 26 27 28 13 14 16 30 17 31 16 17 18 32 1.2159 1.3487 1.0341 1.3705 0.9988 1.228 1.489 1.4124 1.0182 1.4165 1.4356 1.0245 1.5339 1.5338 1.1087 1.1095 1.1136 1.1184 1.5266 1.1084 1.1069 1.0964 1.0962 1.0965 1.4048 1.4192 1.4037 1.0867 1.38 1.0966 1.421 1.4152 1.446 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 8 8 12 11 11 12 8 8 8 9 9 19 5 5 5 7 7 21 7 7 7 10 10 23 9 9 9 26 26 27 6 6 13 1 1 5 11 11 16 11 11 17 16 16 17 2 2 13 14 14 15 3 3 4 2 3 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 34 12 25 25 12 29 29 9 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 13 14 14 5 6 6 16 30 30 17 31 31 17 18 18 13 15 15 15 32 32 4 15 15 113.0892 111.7083 117.4255 114.3955 119.827 125.3915 115.8061 118.5481 112.9694 110.1224 108.7681 110.2148 109.5974 104.8398 113.1457 106.9316 108.694 111.1971 109.8336 106.7902 111.5293 109.8803 110.2544 109.6193 109.4717 105.9298 111.768 111.2431 111.7271 107.3366 107.2469 107.2657 116.7214 122.6367 120.6351 123.1552 123.2274 113.5062 118.7081 122.857 118.435 119.7996 119.8672 120.3321 118.105 119.2894 122.6055 115.5947 122.9394 121.4659 121.2859 120.472 118.2422 118.8179 114.6544 126.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 12 12 12 25 25 25 8 8 25 25 12 12 29 29 11 11 29 29 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 6 6 14 14 6 6 13 13 11 11 30 30 11 11 31 31 17 17 18 18 16 16 18 18 16 16 17 17 2 2 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 18 18 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 13 15 4 15 7 21 22 7 21 22 1 6 1 6 13 14 13 14 1 5 1 5 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 2 15 2 15 15 32 15 32 2 13 2 13 14 32 14 32 3 4 3 4 -179.9164 0.106 -0.0872 179.9435 90.8449 -146.3909 -31.4438 -57.4363 65.3279 -179.725 14.4257 -169.3007 160.9268 -22.7996 177.4031 -3.5462 3.3083 -177.641 -0.6218 -176.8923 173.3255 -2.945 72.8844 -47.4796 -165.4651 -50.8254 -171.1894 70.8252 -165.1929 74.4432 -43.5423 178.6148 56.8469 -59.5461 -57.7262 -179.4942 64.1128 57.1594 -64.6086 178.9985 59.8888 179.8551 -60.2966 -178.1923 -58.2261 61.6223 -62.4016 57.5646 177.4129 178.8259 -1.1964 -0.245 179.7327 -178.8163 1.5626 0.1982 -179.4229 -179.8914 0.0866 0.1299 -179.8922 0.0132 -179.9684 179.6325 -0.3491 -179.9072 0.1165 -0.0085 -179.9848 -0.167 179.815 179.9379 -0.0801 179.9796 0.0132 -0.1264 179.9071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8067 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00292 0.00326 0.00399 0.00415 0.00780 0.01319 0.01391 0.01456 0.01574 0.01749 0.01826 0.01913 0.01986 0.02030 0.02072 0.02080 0.02100 0.02124 0.02179 0.03361 0.03538 0.03971 0.04643 0.04769 0.04837 0.05294 0.05345 0.05493 0.05577 0.08304 0.08410 0.08529 0.09546 0.12057 0.12348 0.12881 0.15320 0.15946 0.15977 0.15996 0.16000 0.16003 0.16008 0.16011 0.16108 0.19239 0.21849 0.21977 0.22055 0.22089 0.22393 0.23000 0.23498 0.24201 0.24622 0.24995 0.25095 0.25935 0.26529 0.29068 0.29340 0.29994 0.31819 0.32220 0.32655 0.32734 0.32777 0.32892 0.33428 0.33741 0.34076 0.34100 0.34110 0.34155 0.35162 0.35530 0.36109 0.39345 0.39729 0.40934 0.41580 0.41988 0.42591 0.43629 0.44374 0.44638 0.44849 0.47901 0.48592 0.50650 0.52556 0.57481 0.76381 0.80901 0.92955 RFO step: Lambda=-7.29118189D-08. 1 2 3 0.00200898 0.00000143 0.00000000 0.00000068 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.39216 2.60721 1.93143 2.62859 1.87940 2.42332 2.78546 2.63196 1.92881 2.66748 2.67734 1.93242 2.92308 2.92149 2.09260 2.09595 2.09336 2.08485 2.91806 2.09778 2.09705 2.08992 2.08865 2.09029 2.67847 2.70656 2.66113 2.07046 2.64132 2.05980 2.72263 2.69042 2.74928 2.06740 1.88381 1.89733 2.11333 2.05926 2.10635 2.23743 2.00321 2.04250 1.99060 1.89996 1.88328 1.91832 1.90483 1.86227 1.98386 1.89340 1.85737 1.92045 1.91773 1.88784 1.96483 1.90777 1.91238 1.91105 1.90272 1.86228 1.93581 1.94693 1.93530 1.88268 1.87826 1.88223 2.03888 2.14627 2.09804 2.14570 2.16668 1.97077 2.10403 2.12217 2.05699 2.07562 2.08240 2.12516 2.06977 2.06515 2.14827 2.06126 2.13150 2.09042 2.12849 2.09228 2.06242 2.09518 2.01931 2.16870 3.14074 -0.00010 0.00011 3.14139 1.73956 -2.40134 -0.37361 -1.30378 0.83850 2.86623 0.02858 -3.12134 3.06928 -0.08064 -3.13442 0.00555 0.01753 -3.12568 -0.03300 3.11703 3.09804 -0.03512 1.10177 -1.02557 -3.10238 -1.04730 3.10855 1.03173 -3.06202 1.09383 -0.98298 3.10353 0.97575 -1.05925 -1.04059 3.11482 1.07981 0.99610 -1.13168 3.11651 1.04383 -3.14022 -1.04200 -3.11344 -1.01431 1.08391 -1.08206 1.01707 3.11529 3.13853 -0.00202 -0.00150 3.14114 -3.13764 0.00602 0.00229 -3.13724 -3.14115 -0.00030 -0.00057 3.14029 -0.00131 3.14124 3.13817 -0.00247 -3.14109 0.00127 0.00045 -3.14038 -0.00046 3.14020 3.14119 -0.00134 -3.14114 0.00012 0.00040 -3.14152 0.00001 -0.00007 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 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 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00007 0.00003 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 -0.00022 0.00024 -0.00020 -0.00024 -0.00022 -0.00043 -0.00046 -0.00044 0.00009 0.00021 0.00032 0.00044 0.00023 0.00017 0.00004 -0.00001 0.00036 0.00024 0.00054 0.00042 0.00000 0.00002 0.00005 0.00005 0.00007 0.00010 0.00004 0.00006 0.00009 0.00007 0.00006 0.00008 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00005 0.00006 0.00000 -0.00009 -0.00006 -0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00011 0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00029 0.00019 -0.00027 0.00022 0.00012 -0.00006 0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00002 0.00003 -0.00014 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00004 -0.00004 0.00003 -0.00003 0.00007 -0.00010 0.00000 -0.00037 -0.00008 0.00009 -0.00003 -0.00008 -0.00014 0.00006 0.00008 0.00009 0.00002 -0.00007 0.00006 -0.00011 0.00000 -0.00006 0.00014 -0.00018 0.00002 0.00009 -0.00001 -0.00003 -0.00002 0.00014 0.00001 -0.00007 -0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00009 0.00006 0.00004 -0.00007 0.00003 -0.00013 0.00002 0.00010 0.00002 -0.00006 0.00004 -0.00006 0.00009 -0.00003 0.00000 -0.00012 0.00012 -0.00001 -0.00002 0.00003 -0.00009 0.00004 0.00005 -0.00023 -0.00020 -0.00017 0.00021 0.00233 0.00241 0.00238 0.00253 0.00262 0.00259 0.00036 0.00022 0.00015 0.00001 -0.00103 -0.00128 -0.00055 -0.00080 0.00037 0.00051 -0.00011 0.00003 0.00024 0.00008 0.00003 0.00009 -0.00007 -0.00012 0.00011 -0.00004 -0.00010 -0.00007 -0.00005 -0.00009 0.00006 0.00008 0.00004 0.00003 0.00006 0.00002 0.00015 0.00017 0.00018 0.00011 0.00013 0.00014 0.00004 0.00006 0.00008 -0.00033 -0.00027 -0.00009 -0.00002 0.00020 0.00045 -0.00005 0.00019 0.00023 0.00020 0.00017 0.00014 0.00008 0.00012 -0.00018 -0.00013 -0.00020 -0.00018 -0.00031 -0.00028 0.00004 -0.00001 0.00015 0.00010 -0.00026 0.00013 -0.00037 0.00002 0.00010 -0.00006 0.00006 0.00000 0.00002 0.00000 0.00003 0.00006 0.00002 0.00003 -0.00011 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00005 -0.00005 0.00000 -0.00043 -0.00005 0.00009 -0.00003 -0.00006 -0.00009 0.00002 0.00007 0.00005 0.00000 -0.00003 0.00004 -0.00008 0.00001 -0.00006 0.00014 -0.00013 -0.00001 0.00007 -0.00001 -0.00003 -0.00002 0.00012 0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00006 0.00004 0.00001 -0.00007 0.00007 -0.00010 0.00002 0.00008 0.00002 -0.00005 0.00003 -0.00007 0.00010 -0.00003 -0.00001 -0.00010 0.00011 0.00000 -0.00002 0.00002 -0.00011 0.00002 0.00009 -0.00027 -0.00024 -0.00038 0.00046 0.00213 0.00218 0.00216 0.00211 0.00216 0.00214 0.00045 0.00043 0.00047 0.00045 -0.00080 -0.00111 -0.00051 -0.00082 0.00073 0.00074 0.00043 0.00045 0.00024 0.00010 0.00008 0.00014 0.00000 -0.00002 0.00015 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00007 0.00009 0.00007 0.00006 0.00008 0.00005 0.00011 0.00013 0.00014 0.00008 0.00009 0.00010 0.00002 0.00003 0.00004 -0.00033 -0.00026 -0.00004 0.00004 0.00020 0.00036 -0.00011 0.00005 0.00023 0.00020 0.00016 0.00013 0.00009 0.00012 -0.00007 -0.00004 -0.00025 -0.00021 -0.00032 -0.00029 0.00007 0.00004 0.00015 0.00012 -0.00056 0.00032 -0.00064 0.00024 2.39226 2.60714 1.93149 2.62859 1.87942 2.42331 2.78549 2.63202 1.92882 2.66751 2.67724 1.93243 2.92308 2.92145 2.09260 2.09597 2.09337 2.08485 2.91807 2.09778 2.09705 2.08992 2.08864 2.09028 2.67850 2.70653 2.66113 2.07043 2.64129 2.05982 2.72260 2.69047 2.74924 2.06740 1.88338 1.89727 2.11343 2.05923 2.10628 2.23734 2.00323 2.04256 1.99066 1.89996 1.88325 1.91836 1.90475 1.86228 1.98380 1.89354 1.85724 1.92044 1.91780 1.88782 1.96479 1.90775 1.91250 1.91107 1.90266 1.86225 1.93578 1.94694 1.93529 1.88269 1.87825 1.88223 2.03890 2.14621 2.09808 2.14571 2.16660 1.97084 2.10393 2.12218 2.05707 2.07563 2.08236 2.12519 2.06970 2.06525 2.14823 2.06126 2.13140 2.09053 2.12849 2.09226 2.06244 2.09507 2.01933 2.16878 3.14047 -0.00034 -0.00027 -3.14134 1.74169 -2.39916 -0.37145 -1.30167 0.84066 2.86838 0.02903 -3.12091 3.06975 -0.08019 -3.13522 0.00445 0.01701 -3.12650 -0.03228 3.11778 3.09847 -0.03467 1.10200 -1.02547 -3.10231 -1.04716 3.10855 1.03172 -3.06187 1.09384 -0.98299 3.10353 0.97577 -1.05926 -1.04052 3.11491 1.07988 0.99616 -1.13160 3.11656 1.04394 -3.14009 -1.04186 -3.11337 -1.01422 1.08401 -1.08204 1.01710 3.11533 3.13819 -0.00227 -0.00154 3.14118 -3.13744 0.00638 0.00217 -3.13720 -3.14092 -0.00009 -0.00041 3.14042 -0.00121 3.14136 3.13810 -0.00251 -3.14134 0.00105 0.00012 -3.14067 -0.00039 3.14024 3.14134 -0.00122 3.14149 0.00045 -0.00024 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.007055 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 17 12 16 33 18 34 18 8 12 25 11 12 29 8 9 19 20 21 22 10 23 24 26 27 28 13 14 16 30 17 31 16 17 18 32 1.2659 1.3797 1.0221 1.391 0.9945 1.2824 1.474 1.3928 1.0207 1.4116 1.4168 1.0226 1.5468 1.546 1.1074 1.1091 1.1078 1.1033 1.5442 1.1101 1.1097 1.1059 1.1053 1.1061 1.4174 1.4322 1.4082 1.0956 1.3977 1.09 1.4408 1.4237 1.4549 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 8 8 12 11 11 12 8 8 8 9 9 19 5 5 5 7 7 21 7 7 7 10 10 23 9 9 9 26 26 27 6 6 13 1 1 5 11 11 16 11 11 17 16 16 17 2 2 13 14 14 15 3 3 4 2 3 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 34 12 25 25 12 29 29 9 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 13 14 14 5 6 6 16 30 30 17 31 31 17 18 18 13 15 15 15 32 32 4 15 15 107.9345 108.7089 121.085 117.9869 120.6847 128.1955 114.7754 117.0266 114.0531 108.8597 107.904 109.9114 109.1386 106.7004 113.6668 108.4837 106.4196 110.0338 109.8776 108.1652 112.5763 109.3071 109.5711 109.4953 109.0176 106.7005 110.9136 111.5509 110.8842 107.8694 107.6161 107.8437 116.8189 122.9721 120.2088 122.9398 124.1415 112.9168 120.5519 121.5911 117.8569 118.9241 119.313 121.7628 118.589 118.3243 123.0866 118.1017 122.1257 119.7725 121.9534 119.8787 118.1679 120.045 115.6978 124.2572 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 12 12 12 25 25 25 8 8 25 25 12 12 29 29 11 11 29 29 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 6 6 14 14 6 6 13 13 11 11 30 30 11 11 31 31 17 17 18 18 16 16 18 18 16 16 17 2 2 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 16 16 18 18 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 13 15 4 15 7 21 22 7 21 22 1 6 1 6 13 14 13 14 1 5 1 5 5 21 22 5 21 22 5 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 16 30 16 30 17 31 17 31 2 15 2 15 15 32 15 32 2 13 2 13 14 32 14 32 3 4 3 179.951 -0.0057 0.0065 -180.0117 99.6696 -137.5867 -21.4063 -74.7011 48.0427 164.2231 1.6374 -178.8395 175.8565 -4.6203 -179.5892 0.3183 1.0041 -179.0884 -1.8909 178.5927 177.5044 -2.0121 63.1265 -58.761 -177.7536 -60.0059 178.1066 59.114 -175.4406 62.6719 -56.3207 177.8192 55.9066 -60.6905 -59.6216 178.4658 61.8687 57.0722 -64.8403 178.5626 59.807 -179.9214 -59.7023 -178.3871 -58.1155 62.1035 -61.9977 58.2739 178.4929 179.8243 -0.1156 -0.0858 179.9743 -179.7735 0.3447 0.1309 -179.7509 -179.9747 -0.0169 -0.0326 179.9252 -0.0748 179.9799 179.804 -0.1413 -179.9715 0.0725 0.0256 -179.9304 -0.0261 179.9201 179.977 -0.0768 180.0261 0.0071 0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527865 0.000000 6.856573 4.227868 0.000000 7.608527 2.669272 2.238036 0.000000 2.313359 7.082557 8.551434 8.810382 0.000000 2.335004 4.730428 6.412068 6.457954 2.381811 0.000000 3.587495 9.059038 10.086566 10.596245 2.522997 4.475107 0.000000 2.795035 8.475633 9.553405 10.041367 1.488989 3.745928 1.533913 0.000000 4.816628 9.495578 11.039453 11.295120 3.180705 5.099479 1.533799 2.557670 0.000000 5.883556 10.356737 11.784610 12.074237 4.555555 6.212115 2.530125 3.907852 1.526584 0.000000 2.925514 3.616187 5.016935 5.076320 3.734479 1.416548 5.669581 4.999473 6.390257 7.388129 0.000000 1.215904 6.083957 7.171922 7.566557 1.412370 1.435570 3.336791 2.479747 4.254925 5.436780 2.534359 0.000000 4.310833 2.329180 4.835373 4.285767 4.764815 2.402030 6.780725 6.147448 7.291357 8.250944 1.404822 3.764365 0.000000 2.800735 4.149468 4.160829 4.823478 4.407351 2.487814 6.035887 5.405027 7.011045 7.928403 1.419215 3.014359 2.453485 0.000000 5.218870 2.433633 2.371203 2.390167 6.524151 4.235920 8.280338 7.694868 9.074471 9.916093 2.820339 5.227384 2.464170 2.436339 0.000000 5.266973 1.348700 3.678963 2.883233 6.069450 3.688948 7.997927 7.395256 8.585304 9.472363 2.416266 4.945515 1.403701 2.802294 1.421031 0.000000 4.121918 3.691085 2.780830 3.659094 5.779455 3.734244 7.365797 6.778970 8.333344 9.178683 2.421826 4.392735 2.820912 1.380007 1.415231 2.432490 0.000000 6.570715 2.864731 1.370497 1.228022 7.966332 5.680833 9.673231 9.114535 10.481469 11.269767 4.265904 6.655872 3.772305 3.771229 1.446021 2.474034 2.509846 0.000000 3.238605 8.491261 9.332526 9.894136 2.722240 4.126929 1.108669 2.179941 2.181021 2.767182 5.157050 3.096286 6.278415 5.418070 7.608205 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13241 0.85928 0.96843 0.83561 1.29512 1.05879 1.07322 0.42595 0.20455 0.39148 1.13223 0.85952 0.94190 0.89120 1.05713 1.15521 1.26602 0.24637 0.37469 0.49881 1.13228 0.85946 0.94803 0.88090 1.09206 1.11374 1.26461 0.31153 0.32805 0.50362 1.13240 0.85931 0.96158 0.85498 1.17183 1.17527 1.07612 0.32601 0.34622 0.40330 1.15921 0.83112 0.82556 0.73077 0.93751 0.96256 1.19157 0.12669 0.13909 0.49121 1.15912 0.83117 0.81792 0.75932 0.96405 0.97225 1.18142 0.16958 0.17521 0.48319 1.17429 0.81424 0.72692 0.60033 0.90700 0.88364 0.87417 0.15870 0.12111 0.08826 1.17434 0.81424 0.72990 0.65191 0.81215 0.90270 0.90877 0.09181 0.19368 0.12176 1.17429 0.81430 0.72629 0.58974 0.89527 0.88012 0.88613 0.13849 0.12773 0.10503 1.17422 0.81435 0.72613 0.67787 0.91411 0.92520 0.88128 0.20631 0.22979 0.14744 1.17444 0.81404 0.77254 0.29290 0.82137 0.96208 0.77902 -0.09299 -0.25519 0.18271 1.17446 0.81438 0.79346 0.12881 0.85701 0.86530 0.78540 0.08447 0.06158 0.15145 1.17421 0.81410 0.73962 0.55723 0.90102 0.92855 0.84660 0.20571 0.18218 0.27181 1.17427 0.81408 0.74509 0.55341 0.94319 0.91640 0.79904 0.05933 0.11385 0.23030 1.17415 0.81401 0.74211 0.42095 0.88851 0.91289 0.87980 -0.02162 -0.15185 0.26297 1.17443 0.81384 0.77867 0.30214 0.89926 0.85587 0.78878 0.01675 -0.00192 0.16904 1.17439 0.81393 0.75342 0.58039 0.92756 0.94847 0.73786 0.01772 0.15085 0.21532 1.17452 0.81384 0.80583 0.16651 0.93797 0.79734 0.75689 0.14390 0.08005 0.16453 0.51090 0.26796 0.51151 0.28725 0.51172 0.27705 0.50281 0.24007 0.51404 0.28437 0.51717 0.30749 0.50144 0.22160 0.51405 0.26884 0.51487 0.26457 0.51389 0.26991 0.49654 0.20498 0.51357 0.23034 0.50153 0.18738 0.51102 0.21820 0.43682 0.16579 0.46765 0.14562 -3.9328 1.4347 0.3576 4.2016 -88.7878 -105.6474 -109.4779 -16.5931 1.9440 -3.8334 12.5165 -4.3430 -8.1735 -16.5931 1.9440 -3.8334 9.7838 -4.2477 -6.4439 18.0708 -60.8950 4.4828 22.0865 -2.1309 -3.4148 -4.5056 -8813.0754 -858.9661 -531.1855 -305.7979 148.6626 16.8233 -41.0595 35.2634 -25.5029 -1636.1903 -1680.6106 -232.4031 -70.0470 32.6595 25.1571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689221 0.000000 7.049813 4.254513 0.000000 7.768539 2.595361 2.316353 0.000000 2.336584 7.091368 8.635206 8.810344 0.000000 2.371259 4.799447 6.478232 6.478421 2.341762 0.000000 3.706873 9.261410 10.441457 10.844665 2.528998 4.600615 0.000000 2.849359 8.521353 9.737768 10.119021 1.474002 3.729624 1.546825 0.000000 4.844505 9.465574 11.174426 11.296332 3.123766 5.082176 1.545984 2.594629 0.000000 5.983970 10.501698 12.098948 12.262629 4.555476 6.330582 2.570514 3.965122 1.544172 0.000000 3.000932 3.696289 5.084419 5.109777 3.706994 1.411572 5.836778 5.017770 6.379854 7.528400 0.000000 1.265876 6.157500 7.293369 7.628304 1.392771 1.416787 3.451990 2.496479 4.254033 5.531697 2.544225 0.000000 4.395193 2.391003 4.874099 4.275022 4.720483 2.409746 6.920539 6.136441 7.231606 8.354182 1.417385 3.771565 0.000000 2.907095 4.233095 4.233607 4.887285 4.433912 2.498889 6.286762 5.505771 7.086135 8.150635 1.432250 3.068385 2.470460 0.000000 5.350777 2.468477 2.409670 2.421046 6.533482 4.254430 8.527850 7.777774 9.106722 10.121717 2.844269 5.282276 2.464496 2.467157 0.000000 5.395043 1.379675 3.724948 2.867874 6.052781 3.712984 8.190865 7.429115 8.557118 9.616785 2.453818 4.987015 1.408211 2.853957 1.440752 0.000000 4.255396 3.742252 2.835883 3.714907 5.815596 3.751084 7.648974 6.902786 8.419898 9.426784 2.437501 4.461356 2.821425 1.397725 1.423707 2.462887 0.000000 6.719021 2.866907 1.390989 1.282364 7.986930 5.707711 9.945400 9.217096 10.526720 11.496209 4.298510 6.723942 3.778302 3.811972 1.454859 2.486244 2.530815 0.000000 3.356389 8.904017 9.808756 10.321301 2.781834 4.410360 1.107356 2.174004 2.186864 2.818780 5.482049 3.294989 6.610771 5.780373 8.010982 7.788846 7.084135 9.385299 0.000000 4.376755 10.295586 11.263286 11.797081 3.453264 5.582829 1.109131 2.162796 2.178206 2.787282 6.791681 4.334368 7.936850 7.121436 9.443567 9.186443 8.479079 10.848895 1.778286 0.000000 3.750957 9.100433 10.539873 10.819953 2.105979 4.386151 2.189476 1.107760 2.843863 4.265500 5.725716 3.293987 6.745899 6.318757 8.520353 8.078272 7.710795 9.965993 3.095011 2.515769 0.000000 2.396347 8.685400 9.432096 10.046466 2.075862 3.928883 2.184106 1.103253 3.536901 4.750906 5.044628 2.543043 6.302123 5.258377 7.650701 7.495090 6.628183 9.052875 2.501257 2.469145 1.790621 0.000000 5.417593 9.961792 11.866015 11.906657 3.443786 5.557785 2.181108 2.811234 1.110096 2.181954 6.928976 4.749259 7.728775 7.720716 9.729578 9.101670 9.080091 11.169885 3.099542 2.538751 2.607836 3.809355 0.000000 4.662455 8.548273 10.521667 10.475280 2.814748 4.418332 2.184236 2.852306 1.109709 2.175475 5.686471 3.862242 6.394885 6.534948 8.376288 7.721345 7.822253 9.783052 2.533181 3.096170 3.206609 3.858339 1.780949 0.000000 3.244925 6.936979 8.977491 8.891705 1.020680 2.503552 2.961521 2.150928 3.037957 4.498217 3.910109 2.105349 4.657785 4.897394 6.742643 6.052065 6.221382 8.191015 3.333688 3.943629 2.441144 2.982875 3.213575 2.478560 0.000000 5.824799 10.224308 11.602078 11.842423 4.744194 6.237771 2.834631 4.292330 2.196991 1.105939 7.301393 5.483077 8.139450 7.814633 9.733751 9.316919 9.021326 11.057988 2.632034 3.144210 4.831686 4.952424 3.107574 2.538259 4.788254 0.000000 6.846766 10.816770 12.718071 12.708778 5.220523 6.890229 3.535521 4.790825 2.204526 1.105268 8.091673 6.254028 8.772945 8.840203 10.666717 10.043946 10.088732 12.028701 3.833377 3.805924 4.965200 5.677530 2.529974 2.523388 4.964332 1.787421 0.000000 6.450467 11.439510 12.840451 13.132611 5.147636 7.096953 2.833441 4.268941 2.196766 1.106133 8.312292 6.145985 9.231249 8.836552 10.926918 10.496286 10.137888 12.308826 3.182170 2.595651 4.460348 4.918119 2.546059 3.102728 5.212161 1.785238 1.787287 0.000000 3.248455 4.762197 7.084883 6.769255 2.452458 1.022595 4.761088 3.926407 4.945539 6.226560 2.061078 2.090375 2.502383 3.376236 4.743599 3.908395 4.498561 6.162593 4.723263 5.795826 4.410646 4.363826 5.306775 4.151785 2.179165 6.236790 6.640727 7.064833 0.000000 4.928395 2.582018 5.832685 4.910676 4.726105 2.648402 6.957791 6.195469 7.050367 8.188588 2.199191 4.062584 1.095640 3.473928 3.445486 2.150666 3.916846 4.635853 6.767282 8.014377 6.687766 6.534117 7.454754 6.131323 4.428048 8.063158 8.484707 9.116943 2.290050 0.000000 2.181987 5.322543 4.895053 5.856498 4.153909 2.744097 5.747748 4.986521 6.738538 7.775256 2.183587 2.768338 3.450997 1.089999 3.461586 3.943717 2.178464 4.706314 5.205497 6.471481 5.852759 4.566206 7.393849 6.343814 4.816537 7.433681 8.567149 8.353673 3.747209 4.369627 0.000000 4.698545 4.627166 2.477800 4.026256 6.538632 4.652767 8.195141 7.485739 9.090756 10.041023 3.434414 5.150697 3.915328 2.161953 2.166642 3.447541 1.094019 2.746182 7.564350 8.940058 8.330447 7.077119 9.788146 8.576237 7.053253 9.581148 10.768756 10.685928 5.479367 5.010623 2.516603 0.000000 7.337410 1.022067 3.672418 1.684075 7.952802 5.626505 10.088418 9.354433 10.358410 11.364429 4.406605 6.932681 3.234705 4.670776 2.473001 1.953601 3.884850 2.308354 9.671881 11.103640 9.971202 9.445307 10.892182 9.459397 7.864757 11.033518 11.707923 12.291167 5.690748 3.576708 5.747624 4.588031 0.000000 8.044295 4.717897 0.994534 2.358048 9.606003 7.419442 11.421416 10.725292 12.129648 13.036395 6.015592 8.273094 5.684986 5.219936 3.248905 4.434721 3.822858 1.952285 10.779191 12.249605 11.521265 10.425977 12.824515 11.454189 9.920570 12.521482 13.634469 13.792900 7.982496 6.580808 5.888642 3.450349 3.964542 0.000000 1.1208955 0.1275645 0.1217251 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8007 LenP2D= 25646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.791164833328 -875.726149685348 0.065015147980 -876.087753431690 -0.361603746342 -876.062202604358 0.025550827332 -876.176053188583 -0.113850584225 -876.229380933148 -0.053327744565 -876.229899789319 -0.000518856170 -876.230179783070 -0.000279993751 -876.230211583352 -0.000031800282 -876.230214290673 -0.000002707321 -876.230179177630 0.000035113043 -876.230179059957 0.000000117673 -876.230179382231 -0.000000322274 -876.230179422454 -0.000000040223 -876.230179435801 -0.000000013348 -876.230179436256 -0.000000000455 -876.230179436337 -0.000000000080 -876.230179436333 0.000000000004 -876.230179436 18 8.727247058216e+02 -4.549437260649e+03 1.549773182741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54729457e+00 5.64470790e-01 1.40704176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004027738 -0.065712056 0.003750016 0.036482357 0.024058863 0.004686637 0.002722083 -0.028578386 0.002903449 0.045185570 0.057833135 0.003534383 0.001157187 -0.012332728 0.007755357 -0.007319188 -0.006602244 -0.001932291 -0.001711456 -0.004520240 0.000943478 0.004040161 -0.005970578 -0.013348249 -0.001464588 0.000202336 -0.001292546 -0.003121965 0.004740659 0.003927810 -0.014402532 0.007865913 -0.001531166 -0.003776015 0.071579225 -0.008387644 0.001865448 -0.007120314 0.000711956 -0.013779695 -0.015373261 -0.001377581 -0.003167713 -0.005067374 -0.000246309 -0.006469584 -0.002335266 -0.001214285 0.010741113 -0.006246863 0.002485201 -0.031479165 -0.033243549 -0.003037944 0.001467117 0.000923302 -0.001478060 -0.001573255 0.001446036 -0.001364540 0.000182534 -0.001686608 0.004200200 0.002384632 0.010982152 0.001952885 -0.000090971 -0.000985395 -0.000882742 0.001921419 0.001874498 0.000645737 0.002388033 0.005506863 -0.001283066 0.004874743 -0.001188954 0.003900908 -0.003218277 0.005298674 0.001804544 -0.003715551 -0.005038242 -0.001102125 -0.000795595 -0.002559667 0.000215218 -0.001405744 0.004702107 -0.000453622 0.003072210 0.005224835 0.000250564 -0.000877281 0.001530458 -0.000279302 -0.018693428 -0.003830366 -0.003057042 -0.005450342 0.004623036 -0.001399829 0.071579225 0.014777710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.245509304607 -876.245524279858 -0.000014975251 -876.245524256533 0.000000023325 -876.245524322761 -0.000000066228 -876.245524328370 -0.000000005608 -876.245524329616 -0.000000001246 -876.245524329736 -0.000000000120 -876.245524329731 0.000000000005 -876.245524329725 0.000000000005 -876.245524330 9 8.721187696641e+02 -4.524731652941e+03 1.537688265577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817309 -18.781005 -18.773977 -18.740931 -14.054943 -14.036806 -10.044320 -10.041857 -9.983175 -9.974567 -9.939803 -9.926137 -9.919436 -9.912520 -9.903969 -9.902816 -9.900613 -9.889961 -1.024070 -0.972178 -0.971254 -0.935166 -0.880596 -0.851832 -0.782258 -0.727681 -0.708692 -0.683088 -0.666393 -0.624075 -0.586580 -0.575859 -0.568238 -0.552263 -0.525307 -0.519023 -0.506484 -0.482803 -0.449523 -0.437360 -0.430850 -0.416428 -0.411491 -0.407992 -0.405032 -0.394170 -0.384811 -0.383414 -0.372769 -0.359440 -0.356709 -0.346072 -0.345009 -0.338085 -0.328410 -0.318376 -0.305900 -0.303389 -0.293549 -0.291763 -0.280538 -0.271842 -0.243613 -0.227592 -0.222413 -0.209898 -0.201617 -0.088829 -0.035152 -0.016684 0.014616 0.021471 0.035303 0.063899 0.078452 0.087065 0.094345 0.107201 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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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13250 0.85922 0.97097 0.85767 1.29571 1.01496 1.07765 0.44430 0.22281 0.40915 1.13229 0.85945 0.94665 0.89873 1.06565 1.13422 1.26053 0.24201 0.37275 0.50208 1.13234 0.85940 0.95260 0.89027 1.07402 1.11093 1.26665 0.28976 0.34548 0.50349 1.13249 0.85925 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AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000250392 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000250392-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 000250392 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000045 0.114648 0.029355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.6790643880 212 496 212 67 67 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.689221 0.000000 7.049812 4.254514 0.000000 7.768538 2.595360 2.316353 0.000000 2.336584 7.091368 8.635207 8.810344 0.000000 2.371259 4.799447 6.478233 6.478420 2.341763 0.000000 3.706873 9.261410 10.441457 10.844664 2.528997 4.600615 0.000000 2.849360 8.521353 9.737768 10.119021 1.474002 3.729624 1.546825 0.000000 4.844505 9.465573 11.174426 11.296332 3.123765 5.082176 1.545985 2.594629 0.000000 5.983971 10.501698 12.098948 12.262629 4.555476 6.330582 2.570514 3.965122 1.544172 0.000000 3.000932 3.696288 5.084419 5.109776 3.706995 1.411572 5.836778 5.017771 6.379855 7.528401 0.000000 1.265876 6.157500 7.293369 7.628304 1.392771 1.416787 3.451990 2.496479 4.254033 5.531697 2.544225 0.000000 4.395192 2.391003 4.874099 4.275021 4.720483 2.409746 6.920539 6.136441 7.231607 8.354182 1.417385 3.771565 0.000000 2.907094 4.233095 4.233608 4.887286 4.433912 2.498889 6.286762 5.505771 7.086135 8.150634 1.432250 3.068385 2.470460 0.000000 5.350776 2.468477 2.409670 2.421046 6.533483 4.254430 8.527849 7.777774 9.106722 10.121716 2.844268 5.282276 2.464495 2.467157 0.000000 5.395043 1.379675 3.724948 2.867873 6.052781 3.712984 8.190865 7.429115 8.557118 9.616784 2.453818 4.987015 1.408211 2.853957 1.440752 0.000000 4.255396 3.742252 2.835883 3.714906 5.815597 3.751084 7.648974 6.902786 8.419898 9.426784 2.437501 4.461356 2.821425 1.397726 1.423707 2.462887 0.000000 6.719021 2.866907 1.390990 1.282364 7.986931 5.707711 9.945400 9.217097 10.526720 11.496209 4.298510 6.723942 3.778302 3.811973 1.454859 2.486244 2.530815 0.000000 3.356389 8.904017 9.808756 10.321300 2.781833 4.410360 1.107356 2.174004 2.186864 2.818780 5.482049 3.294989 6.610771 5.780372 8.010982 7.788846 7.084135 9.385299 0.000000 4.376755 10.295587 11.263286 11.797081 3.453264 5.582829 1.109132 2.162797 2.178207 2.787283 6.791682 4.334368 7.936851 7.121436 9.443567 9.186444 8.479079 10.848896 1.778286 0.000000 3.750958 9.100433 10.539873 10.819953 2.105979 4.386152 2.189477 1.107760 2.843864 4.265500 5.725717 3.293988 6.745899 6.318757 8.520353 8.078272 7.710796 9.965994 3.095012 2.515769 0.000000 2.396347 8.685400 9.432096 10.046465 2.075862 3.928882 2.184106 1.103254 3.536902 4.750907 5.044628 2.543043 6.302123 5.258377 7.650701 7.495090 6.628183 9.052875 2.501256 2.469145 1.790622 0.000000 5.417593 9.961791 11.866014 11.906656 3.443786 5.557785 2.181108 2.811234 1.110096 2.181954 6.928976 4.749259 7.728775 7.720716 9.729578 9.101670 9.080091 11.169885 3.099543 2.538752 2.607836 3.809355 0.000000 4.662455 8.548273 10.521667 10.475280 2.814748 4.418332 2.184236 2.852306 1.109709 2.175475 5.686471 3.862242 6.394885 6.534947 8.376288 7.721345 7.822253 9.783052 2.533181 3.096170 3.206610 3.858339 1.780949 0.000000 3.244925 6.936979 8.977490 8.891704 1.020680 2.503552 2.961521 2.150928 3.037957 4.498218 3.910109 2.105349 4.657784 4.897394 6.742643 6.052065 6.221382 8.191015 3.333688 3.943630 2.441145 2.982875 3.213575 2.478561 0.000000 5.824800 10.224308 11.602078 11.842422 4.744193 6.237771 2.834632 4.292330 2.196991 1.105939 7.301394 5.483077 8.139451 7.814633 9.733751 9.316919 9.021326 11.057989 2.632035 3.144210 4.831687 4.952424 3.107574 2.538259 4.788255 0.000000 6.846767 10.816770 12.718071 12.708778 5.220523 6.890230 3.535522 4.790826 2.204526 1.105267 8.091674 6.254029 8.772946 8.840203 10.666717 10.043947 10.088733 12.028701 3.833377 3.805925 4.965200 5.677530 2.529974 2.523389 4.964333 1.787422 0.000000 6.450468 11.439510 12.840451 13.132610 5.147635 7.096953 2.833441 4.268941 2.196766 1.106133 8.312292 6.145984 9.231249 8.836551 10.926917 10.496285 10.137888 12.308827 3.182170 2.595651 4.460348 4.918119 2.546059 3.102728 5.212161 1.785237 1.787287 0.000000 3.248455 4.762197 7.084883 6.769255 2.452459 1.022596 4.761089 3.926408 4.945539 6.226560 2.061078 2.090375 2.502384 3.376236 4.743599 3.908395 4.498561 6.162594 4.723263 5.795827 4.410647 4.363826 5.306775 4.151785 2.179165 6.236790 6.640728 7.064833 0.000000 4.928395 2.582018 5.832686 4.910676 4.726105 2.648403 6.957791 6.195469 7.050366 8.188588 2.199191 4.062584 1.095641 3.473929 3.445486 2.150667 3.916846 4.635853 6.767282 8.014377 6.687767 6.534117 7.454754 6.131323 4.428047 8.063158 8.484707 9.116943 2.290050 0.000000 2.181986 5.322543 4.895053 5.856498 4.153909 2.744096 5.747748 4.986521 6.738538 7.775256 2.183587 2.768337 3.450997 1.089998 3.461586 3.943717 2.178465 4.706315 5.205497 6.471481 5.852759 4.566205 7.393849 6.343814 4.816536 7.433681 8.567149 8.353672 3.747209 4.369627 0.000000 4.698545 4.627166 2.477800 4.026256 6.538632 4.652767 8.195141 7.485739 9.090756 10.041023 3.434414 5.150697 3.915327 2.161953 2.166642 3.447541 1.094019 2.746182 7.564350 8.940059 8.330448 7.077119 9.788145 8.576237 7.053252 9.581148 10.768756 10.685927 5.479367 5.010623 2.516604 0.000000 7.337411 1.022067 3.672418 1.684074 7.952803 5.626505 10.088419 9.354433 10.358410 11.364429 4.406605 6.932682 3.234706 4.670777 2.473002 1.953601 3.884850 2.308354 9.671881 11.103641 9.971203 9.445308 10.892182 9.459397 7.864757 11.033518 11.707924 12.291167 5.690748 3.576708 5.747625 4.588031 0.000000 8.044295 4.717898 0.994534 2.358048 9.606004 7.419443 11.421417 10.725293 12.129649 13.036396 6.015592 8.273094 5.684986 5.219936 3.248906 4.434721 3.822859 1.952286 10.779191 12.249605 11.521266 10.425977 12.824515 11.454189 9.920570 12.521483 13.634470 13.792900 7.982496 6.580809 5.888643 3.450349 3.964543 0.000000 C12H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:10,9,7,14,17,8,13,11,15,16,18,12,5,6,2,3,4,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1OOO1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s6;s1s5s6;s11;s11;;s2s13s15;s14s15;s3s4s15;s7;s7;s8;s8;s9;s9;s5;s10;s10;s10;s6;s13;s14;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1208953 0.1275645 0.1217251 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= 9870 NPrTT= 50512 LenC2= 8007 LenP2D= 25646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.806706692692 -875.655313603255 0.151393089436 -876.075140616814 -0.419827013559 -876.091905723577 -0.016765106763 -876.218492704958 -0.126586981380 -876.243798936431 -0.025306231474 -876.245171023014 -0.001372086583 -876.245502983600 -0.000331960586 -876.245547533045 -0.000044549445 -876.245551167709 -0.000003634664 -876.245505239038 0.000045928670 -876.245505216698 0.000000022340 -876.245505505581 -0.000000288882 -876.245505607744 -0.000000102164 -876.245505629637 -0.000000021892 -876.245505630402 -0.000000000765 -876.245505630446 -0.000000000044 -876.245505630471 -0.000000000025 -876.245505630487 -0.000000000015 -876.245505630 19 8.721187801168e+02 -4.524731385309e+03 1.537688035173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736182. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 6.90D+02 1.86D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.96D+02 2.30D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 9.50D-01 1.03D-01. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 7.59D-04 2.58D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 1.38D-07 3.95D-05. 12 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.37D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 2.36D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.422 2.537 153.302 21.858 -11.950 95.623 483.655 19.655 335.402 57.286 -43.244 150.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1888S 2018-02-10T14:42:57.000+01:00 -18.81731 -18.78101 -18.77399 -18.74093 -14.05495 -14.03680 -10.04433 -10.04186 -9.98318 -9.97457 -9.93980 -9.92614 -9.91944 -9.91252 -9.90397 -9.90282 -9.90061 -9.88996 -1.02407 -0.97218 -0.97126 -0.93517 -0.88060 -0.85183 -0.78226 -0.72768 -0.70869 -0.68309 -0.66639 -0.62408 -0.58658 -0.57586 -0.56824 -0.55226 -0.52531 -0.51903 -0.50649 -0.48281 -0.44952 -0.43736 -0.43085 -0.41643 -0.41149 -0.40799 -0.40503 -0.39417 -0.38481 -0.38341 -0.37277 -0.35944 -0.35671 -0.34607 -0.34501 -0.33809 -0.32841 -0.31838 -0.30590 -0.30339 -0.29355 -0.29177 -0.28054 -0.27185 -0.24362 -0.22759 -0.22241 -0.20990 -0.20162 -0.08883 -0.03515 -0.01668 0.01461 0.02147 0.03530 0.06389 0.07844 0.08706 0.09435 0.10719 0.11341 0.11362 0.11850 0.12718 0.14069 0.14162 0.14576 0.15572 0.15902 0.16446 0.17336 0.17638 0.17943 0.19147 0.19449 0.20409 0.20644 0.21702 0.22073 0.22394 0.24605 0.24817 0.25816 0.26202 0.26862 0.27402 0.27832 0.28167 0.28849 0.29792 0.30045 0.31094 0.31511 0.32849 0.33773 0.33914 0.34868 0.35619 0.36578 0.37030 0.37787 0.37887 0.38993 0.39219 0.40096 0.40756 0.41343 0.41924 0.42447 0.42876 0.43005 0.45616 0.46429 0.46942 0.47929 0.49921 0.50885 0.51230 0.54169 0.54696 0.57547 0.58924 0.59714 0.61127 0.63099 0.63421 0.64595 0.65978 0.67616 0.68091 0.70413 0.73158 0.75464 0.77629 0.77928 0.78574 0.79424 0.80990 0.83055 0.84494 0.86155 0.87894 0.90155 0.92574 0.94077 0.94582 0.95594 0.95872 0.97539 0.98415 1.00399 1.00650 1.01752 1.04354 1.05134 1.07103 1.07809 1.08092 1.10860 1.11567 1.12395 1.15520 1.18179 1.19479 1.20439 1.24578 1.31322 1.32759 1.36671 1.41235 1.43208 1.49445 1.57511 1.70867 1.71480 1.75515 22.24440 22.38364 22.48198 22.48349 22.55267 22.57447 22.57867 22.63408 22.65229 22.65982 22.71507 22.77162 31.45743 31.50425 41.45564 41.53501 41.54276 41.54731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.284939 -0.414333 -0.424926 -0.342238 -0.414635 -0.494230 -0.329007 -0.388510 -0.353195 -0.683495 0.546753 0.292867 -0.602820 -0.360027 0.106813 0.194107 -0.314811 0.163955 0.220325 0.197095 0.210913 0.261635 0.192513 0.189549 0.288285 0.215593 0.216875 0.211168 0.295779 0.245873 0.312712 0.268039 0.387923 0.388396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.284939 -0.026410 -0.036530 -0.342238 -0.126350 -0.198451 0.088412 0.084038 0.028866 -0.039859 0.546753 0.292867 -0.356947 -0.047315 0.106813 0.194107 -0.046772 0.163955 0.00000 -1.63192108e+00 5.41693823e-01 -2.24737431e-01 2.89421626e+02 2.53671014e+00 1.53302280e+02 2.18579139e+01 -1.19498570e+01 9.56233100e+01 -11.7790 0.0009 0.0009 0.0011 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