Gaussian 09 GINC-KIMIK2032 CBGUSER 000290662 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23934.inp" -scrdir="/scratch/" chk=000290662.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 000290662 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 8 3 4 5 8 6 12 13 7 14 15 9 16 17 7 18 19 20 21 10 11 22 23 11 24 25 26 27 1.2103 1.5514 1.551 1.5416 1.5422 1.5395 1.1088 1.1013 1.5359 1.105 1.1008 1.5334 1.1069 1.1083 1.5382 1.103 1.1033 1.1012 1.1051 1.5181 1.5336 1.107 1.1068 1.5311 1.1077 1.1091 1.1067 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 7 7 18 4 4 4 6 6 20 1 1 2 5 5 5 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 8 5 8 8 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 10 10 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 105.5453 111.2258 110.476 112.5042 109.0146 108.0636 107.8056 110.2724 111.4665 110.4405 110.7373 106.1436 106.144 109.8875 112.6219 110.2663 111.9239 106.0428 112.528 109.5264 109.305 109.8973 109.6446 105.7104 106.8902 111.0879 110.6224 111.1115 110.7381 106.4463 105.8488 111.7376 110.5739 111.8404 110.374 106.5326 122.9258 120.7649 116.3089 111.2695 110.0381 109.708 109.9706 109.8495 105.863 110.9628 109.3411 109.5528 110.7087 110.4797 105.6532 111.4135 110.1695 109.9324 109.7167 109.5823 105.8754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 2 2 2 5 5 5 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 1 10 1 10 1 10 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 4 20 21 4 20 21 4 20 21 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 -10.3598 -131.0008 111.3701 -132.6521 106.707 -10.9222 107.3413 -13.2997 -130.9288 24.0008 -95.2208 146.802 145.4683 26.2467 -91.7305 -94.679 146.0994 28.1222 -175.0582 62.392 -52.9893 66.7704 -55.7794 -171.1608 -53.6319 -176.1817 68.4369 -5.8716 173.8999 109.6762 -70.5523 -127.7611 52.0104 -7.1285 -128.4963 113.5127 113.4069 -7.9609 -125.9518 -129.3095 109.3227 -8.6683 -28.6214 -150.5943 90.9244 90.3514 -31.6214 -150.1027 -151.8624 86.1647 -32.3166 57.8057 -64.3414 179.5738 -179.8535 57.9994 -58.0855 -64.0707 173.7822 57.6974 22.0563 143.9632 -97.6209 143.4092 -94.6839 23.732 -98.5111 23.3959 141.8117 127.6874 -109.9141 5.4337 -52.0894 70.3091 -174.3431 -55.7426 -177.7555 65.9368 66.4436 -55.5693 -171.877 -177.4284 60.5587 -55.749 51.9274 174.2018 -69.955 -69.6734 52.601 168.4441 173.6404 -64.0852 51.758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4730 LenP2D= 16934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.66D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00269 0.00457 0.00547 0.00617 0.01714 0.01959 0.02087 0.02262 0.03449 0.03917 0.04028 0.04208 0.04327 0.04530 0.04754 0.04859 0.04930 0.05027 0.05179 0.05373 0.05524 0.05561 0.05947 0.06085 0.06772 0.06970 0.07013 0.07131 0.07455 0.07953 0.08080 0.08346 0.08469 0.08746 0.08997 0.09248 0.09977 0.10793 0.11091 0.12132 0.12617 0.16239 0.16526 0.20474 0.20576 0.24730 0.25206 0.26150 0.26557 0.26872 0.27927 0.28016 0.28465 0.28703 0.29350 0.29684 0.31810 0.32695 0.32758 0.32781 0.32802 0.32859 0.32934 0.32938 0.32949 0.33057 0.33126 0.33296 0.33373 0.33418 0.33597 0.33631 0.34266 0.84813 RFO step: Lambda=-9.70893410D-09. 1 2 3 0.00172224 0.00000230 0.00000000 0.00000440 0.00000404 0.00000404 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 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 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.38419 2.96317 2.98540 2.94935 2.92969 2.94467 2.08646 2.08869 2.91929 2.09585 2.08712 2.91781 2.09400 2.09723 2.92605 2.08693 2.09341 2.08824 2.09126 2.89600 2.91862 2.09513 2.09206 2.93346 2.09688 2.08591 2.09098 2.09466 1.81743 1.95583 1.94954 1.95304 1.88212 1.90389 1.87143 1.90003 1.93104 1.92569 1.95089 1.88453 1.82479 1.89028 1.98682 1.91598 1.97310 1.87137 1.98327 1.88580 1.89952 1.93090 1.89810 1.86224 1.81823 1.95998 1.93035 1.96851 1.91135 1.87570 1.79319 1.96612 1.92293 1.97677 1.92076 1.88339 2.14021 2.10363 2.03914 1.92704 1.91947 1.91737 1.91448 1.92109 1.86339 1.96471 1.88960 1.88633 1.89492 1.95231 1.87286 1.93667 1.93637 1.90696 1.91026 1.90597 1.86606 -0.04291 -2.12625 2.08868 -2.15711 2.04274 -0.02553 1.98366 -0.09967 -2.16794 0.46395 -1.57821 2.62543 2.58001 0.53785 -1.54169 -1.60928 2.63175 0.55220 -3.06845 1.06502 -0.95077 1.18071 -0.96900 -2.98479 -0.90038 -3.05010 1.21729 -0.17644 2.98640 1.81034 -1.31000 -2.34820 0.81464 -0.39134 -2.52706 1.66082 1.67544 -0.46029 -2.55559 -2.51049 1.63697 -0.45833 -0.71139 -2.84443 1.33470 1.31297 -0.82007 -2.92413 -2.88166 1.26849 -0.83557 1.02153 -1.09358 -3.13966 -3.13683 1.03124 -1.01484 -1.09694 3.07114 1.02506 0.67826 2.80408 -1.36936 2.80837 -1.34899 0.76075 -1.38697 0.73885 2.84860 2.32434 -1.86401 0.15937 -0.83803 1.25680 -3.00300 -0.98981 -3.11740 1.11270 1.12827 -0.99933 -3.05241 -3.10959 1.04600 -1.00709 0.89756 3.04033 -1.20553 -1.19419 0.94858 2.98590 3.02559 -1.11483 0.92250 -0.00003 -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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00001 0.00017 0.00008 0.00002 -0.00021 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00008 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 0.00004 -0.00017 0.00021 -0.00012 -0.00020 -0.00014 0.00026 -0.00007 0.00025 -0.00010 0.00013 0.00008 -0.00003 -0.00008 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00039 0.00010 0.00007 0.00022 -0.00002 0.00001 -0.00016 0.00002 0.00006 0.00010 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00331 0.00358 0.00364 0.00347 0.00375 0.00380 0.00364 0.00392 0.00398 -0.00228 -0.00229 -0.00227 -0.00238 -0.00239 -0.00236 -0.00248 -0.00249 -0.00247 -0.00010 -0.00012 -0.00012 -0.00009 -0.00011 -0.00012 -0.00018 -0.00020 -0.00020 -0.00002 -0.00004 0.00027 0.00024 0.00013 0.00010 -0.00313 -0.00319 -0.00333 -0.00345 -0.00352 -0.00365 -0.00347 -0.00353 -0.00367 0.00041 0.00038 0.00033 0.00053 0.00050 0.00046 0.00038 0.00035 0.00030 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 0.00019 0.00019 0.00018 0.00169 0.00166 0.00171 0.00167 0.00164 0.00169 0.00182 0.00178 0.00184 -0.00009 -0.00010 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00002 -0.00005 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0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00001 -0.00036 0.00008 0.00008 0.00021 -0.00001 0.00000 -0.00017 0.00002 0.00009 0.00009 -0.00004 0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00008 0.00013 0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00315 0.00341 0.00344 0.00321 0.00347 0.00350 0.00338 0.00365 0.00367 -0.00212 -0.00211 -0.00207 -0.00213 -0.00212 -0.00208 -0.00218 -0.00217 -0.00213 0.00008 0.00005 0.00004 0.00001 -0.00002 -0.00002 -0.00008 -0.00011 -0.00012 0.00014 0.00002 0.00034 0.00021 0.00027 0.00014 -0.00303 -0.00309 -0.00321 -0.00336 -0.00342 -0.00353 -0.00331 -0.00337 -0.00348 0.00031 0.00030 0.00021 0.00040 0.00038 0.00030 0.00025 0.00024 0.00016 0.00010 0.00013 0.00011 0.00014 0.00016 0.00015 0.00010 0.00012 0.00011 0.00168 0.00164 0.00169 0.00165 0.00161 0.00166 0.00178 0.00175 0.00179 -0.00035 -0.00038 -0.00027 -0.00023 -0.00026 -0.00015 -0.00014 -0.00011 -0.00015 -0.00016 -0.00013 -0.00017 -0.00014 -0.00011 -0.00014 0.00021 0.00021 0.00021 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 2.38414 2.96317 2.98558 2.94935 2.92976 2.94451 2.08650 2.08868 2.91930 2.09585 2.08709 2.91782 2.09401 2.09723 2.92597 2.08694 2.09344 2.08824 2.09128 2.89605 2.91861 2.09513 2.09206 2.93349 2.09686 2.08591 2.09099 2.09466 1.81754 1.95581 1.94948 1.95294 1.88229 1.90381 1.87127 1.89987 1.93124 1.92563 1.95111 1.88449 1.82491 1.89033 1.98680 1.91590 1.97308 1.87132 1.98329 1.88582 1.89954 1.93091 1.89805 1.86223 1.81786 1.96006 1.93043 1.96871 1.91134 1.87570 1.79301 1.96614 1.92301 1.97687 1.92072 1.88340 2.14022 2.10367 2.03910 1.92699 1.91948 1.91738 1.91448 1.92113 1.86339 1.96463 1.88973 1.88634 1.89486 1.95228 1.87289 1.93662 1.93641 1.90698 1.91026 1.90598 1.86606 -0.03976 -2.12283 2.09212 -2.15390 2.04621 -0.02203 1.98705 -0.09603 -2.16426 0.46182 -1.58032 2.62336 2.57788 0.53574 -1.54377 -1.61146 2.62957 0.55007 -3.06837 1.06506 -0.95073 1.18073 -0.96902 -2.98482 -0.90047 -3.05021 1.21717 -0.17630 2.98642 1.81068 -1.30979 -2.34793 0.81478 -0.39437 -2.53016 1.65762 1.67208 -0.46371 -2.55912 -2.51380 1.63360 -0.46181 -0.71108 -2.84413 1.33491 1.31337 -0.81968 -2.92383 -2.88140 1.26873 -0.83542 1.02163 -1.09345 -3.13955 -3.13669 1.03141 -1.01469 -1.09684 3.07126 1.02517 0.67994 2.80572 -1.36767 2.81003 -1.34738 0.76241 -1.38518 0.74060 2.85039 2.32399 -1.86440 0.15910 -0.83825 1.25654 -3.00315 -0.98994 -3.11751 1.11255 1.12811 -0.99946 -3.05258 -3.10973 1.04589 -1.00723 0.89777 3.04054 -1.20532 -1.19406 0.94871 2.98603 3.02573 -1.11468 0.92264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.009186 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.930142e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 8 3 4 5 8 6 12 13 7 14 15 9 16 17 7 18 19 20 21 10 11 22 23 11 24 25 26 27 1.2617 1.568 1.5798 1.5607 1.5503 1.5583 1.1041 1.1053 1.5448 1.1091 1.1045 1.544 1.1081 1.1098 1.5484 1.1044 1.1078 1.1051 1.1066 1.5325 1.5445 1.1087 1.1071 1.5523 1.1096 1.1038 1.1065 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 12 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 7 7 18 4 4 4 6 6 20 1 1 2 5 5 5 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 8 5 8 8 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 10 10 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 104.1309 112.0608 111.7006 111.9008 107.8376 109.0851 107.2252 108.8639 110.6405 110.334 111.7777 107.9757 104.5526 108.3049 113.8363 109.7778 113.0503 107.2216 113.6328 108.0483 108.8343 110.6326 108.7529 106.6988 104.1767 112.2988 110.6008 112.7871 109.5124 107.4695 102.742 112.6502 110.1756 113.2607 110.0517 107.9105 122.6252 120.5294 116.8342 110.4113 109.9777 109.8571 109.6919 110.0706 106.7643 112.5697 108.2659 108.0789 108.5708 111.859 107.3071 110.9629 110.9461 109.2609 109.45 109.204 106.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 2 2 2 5 5 5 22 22 22 23 23 23 8 8 8 24 24 24 25 25 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 1 10 1 10 1 10 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 4 20 21 4 20 21 4 20 21 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 -2.4587 -121.8249 119.6723 -123.5934 117.0404 -1.4625 113.6555 -5.7107 -124.2136 26.5823 -90.4247 150.4261 147.8237 30.8167 -88.3325 -92.2051 150.7879 31.6387 -175.8093 61.021 -54.4753 67.6499 -55.5198 -171.0161 -51.5882 -174.7579 69.7457 -10.1092 171.1083 103.7248 -75.0577 -134.5421 46.6754 -22.4221 -144.7902 95.158 95.9956 -26.3725 -146.4243 -143.8405 93.7914 -26.2604 -40.7595 -162.9737 76.4725 75.2278 -46.9864 -167.5402 -165.1068 72.679 -47.8747 58.5295 -62.6575 -179.8893 -179.7271 59.0859 -58.1459 -62.8499 175.9632 58.7314 38.8617 160.6622 -78.4583 160.908 -77.2915 43.588 -79.4673 42.3332 163.2127 133.175 -106.8001 9.1313 -48.0154 72.0095 -172.0592 -56.7118 -178.6139 63.7528 64.6449 -57.2572 -174.8905 -178.1665 59.9314 -57.702 51.4264 174.198 -69.0719 -68.4222 54.3494 171.0795 173.3535 -63.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423274 0.000000 2.780244 1.551428 0.000000 3.391814 1.550982 2.470266 0.000000 3.489321 1.541567 2.552471 2.571428 0.000000 3.634930 2.497526 1.539485 2.452616 3.704788 0.000000 3.706384 2.467623 2.472256 1.535875 3.776459 1.538192 0.000000 1.210258 1.542226 2.541527 2.518462 2.495846 3.472810 3.287306 0.000000 4.059185 2.557162 3.926731 3.141889 1.533400 4.940077 4.613911 2.913915 0.000000 2.376779 2.599720 3.937407 3.173947 2.966022 4.802209 4.280348 1.518127 2.532012 0.000000 3.486110 3.014291 4.408578 3.756421 2.531704 5.495844 5.117647 2.512432 1.533637 1.531141 0.000000 2.275247 2.197396 1.108838 3.298880 3.197649 2.189030 3.177270 2.523991 4.481306 4.022718 4.636675 0.000000 3.667923 2.206862 1.101274 3.164907 2.556591 2.187109 3.285524 3.361197 4.079876 4.641101 4.792387 1.766746 0.000000 4.379291 2.189230 3.014075 1.105046 2.605444 2.958484 2.180782 3.409218 3.100738 3.880889 4.097951 4.012086 3.380821 0.000000 3.506920 2.220545 3.394316 1.100823 3.118429 3.391173 2.198471 2.584585 3.184290 2.756857 3.510231 4.048540 4.169420 1.762183 0.000000 4.421359 2.177716 2.810405 2.781393 1.106938 3.721553 3.870062 3.464341 2.175312 3.982247 3.490629 3.676659 2.501733 2.400540 3.506638 0.000000 3.527652 2.175888 2.731957 3.516720 1.108322 4.144666 4.532598 2.794712 2.173105 3.367930 2.809017 3.082323 2.509311 3.650404 4.090242 1.765811 0.000000 3.758249 3.308367 2.192854 3.350948 4.615872 1.103021 2.192010 3.936011 5.845700 5.346643 6.212807 2.328049 2.869321 3.991405 4.140927 4.740608 4.921561 0.000000 4.664446 3.199521 2.187153 3.035345 4.094988 1.103268 2.187479 4.408272 5.401015 5.679984 6.188802 2.960775 2.323244 3.167559 4.060925 3.807823 4.530340 1.767178 0.000000 4.800770 3.400247 3.374432 2.196454 4.517193 2.199788 1.101226 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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 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 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 1.13245 0.85921 0.97475 0.83606 1.22106 1.15933 1.02607 0.37277 0.25287 0.32536 1.17434 0.81388 0.72665 0.51445 0.87919 0.86306 0.85544 -0.04477 -0.08033 -0.07145 1.17426 0.81417 0.72039 0.66491 0.83852 0.94419 0.89120 0.07197 0.24255 0.18052 1.17430 0.81412 0.72389 0.65879 0.87454 0.91533 0.87321 0.13436 0.22378 0.14477 1.17430 0.81412 0.72380 0.65693 0.87408 0.88984 0.89799 0.11486 0.19430 0.20670 1.17429 0.81426 0.72606 0.60009 0.89178 0.92393 0.84706 0.14094 0.24629 0.07456 1.17429 0.81421 0.72513 0.61774 0.86015 0.92043 0.88273 0.11227 0.22840 0.12531 1.17462 0.81370 0.79390 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AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470707 0.000000 2.846317 1.568043 0.000000 3.393709 1.579803 2.482760 0.000000 3.607694 1.560727 2.594800 2.602119 0.000000 3.777521 2.516751 1.558252 2.416440 3.678530 0.000000 3.605232 2.471579 2.451027 1.544823 3.808061 1.548399 0.000000 1.261657 1.550327 2.580699 2.529777 2.534106 3.575578 3.248259 0.000000 4.184308 2.598462 3.984790 3.199958 1.544041 4.942345 4.669778 2.964805 0.000000 2.429953 2.626223 3.986531 3.240730 2.975485 4.915188 4.312092 1.532498 2.551582 0.000000 3.610530 3.051851 4.463804 3.834015 2.536302 5.562869 5.171353 2.565999 1.544469 1.552322 0.000000 2.293558 2.190283 1.104108 3.235144 3.296087 2.200661 3.006322 2.532354 4.578037 4.047517 4.719423 0.000000 3.689168 2.214112 1.105288 3.236828 2.577210 2.219863 3.362490 3.350483 4.111264 4.630402 4.779798 1.787163 0.000000 4.394641 2.196910 2.963978 1.109074 2.624546 2.771508 2.185408 3.431309 3.190612 3.980108 4.210104 3.923378 3.409064 0.000000 3.542015 2.264033 3.436275 1.104454 3.136179 3.414238 2.223145 2.629658 3.221348 2.861514 3.603043 4.018893 4.241413 1.781906 0.000000 4.511868 2.176092 2.820154 2.779674 1.108099 3.603990 3.887544 3.484760 2.194934 3.993232 3.505609 3.746806 2.547748 2.373196 3.483346 0.000000 3.680275 2.187671 2.780490 3.547509 1.109808 4.144399 4.557067 2.840677 2.171989 3.360066 2.786105 3.239858 2.487697 3.658892 4.118556 1.779406 0.000000 4.113530 3.427738 2.225685 3.402110 4.657450 1.104356 2.222998 4.228338 5.952684 5.662175 6.442180 2.407172 2.817033 3.841181 4.302801 4.633300 4.984816 0.000000 4.760508 3.068746 2.206827 2.808766 3.862321 1.107784 2.184164 4.384749 5.153768 5.611339 6.035990 3.061504 2.404255 2.714101 3.865806 3.459566 4.370579 1.783621 0.000000 4.660548 3.459001 3.436242 2.218658 4.639966 2.229378 1.105051 4.278420 5.397915 5.192821 6.015556 4.045485 4.226247 2.485811 2.688729 4.542516 5.476178 2.726322 2.469579 0.000000 3.110329 2.841227 2.840485 2.188697 4.349243 2.190257 1.106645 3.074569 5.104658 4.153074 5.287264 3.001412 3.899463 3.095723 2.502047 4.659275 4.998285 2.476428 3.086985 1.788284 0.000000 4.599701 2.873380 4.336346 2.880278 2.187006 4.976677 4.424668 3.338841 1.108693 2.830683 2.183706 5.038235 4.599299 2.720151 2.675035 2.530257 3.093759 6.032718 5.121502 4.970956 4.917661 0.000000 5.157624 3.547821 4.775338 4.177614 2.184244 5.778045 5.640869 3.985270 1.107070 3.513521 2.187360 5.398523 4.682387 3.973247 4.249361 2.521610 2.497359 6.800488 5.851709 6.323270 6.153530 1.778442 0.000000 3.051172 2.963211 4.403294 2.998297 3.438915 5.020689 4.101073 2.155407 2.848455 1.109623 2.176720 4.600163 5.148380 3.710739 2.273318 4.290937 4.088270 5.804914 5.672025 4.807657 3.941533 2.678874 3.848147 0.000000 2.521954 3.538389 4.715328 4.209598 3.949777 5.684717 5.094730 2.148688 3.520550 1.103818 2.214510 4.542217 5.385886 5.032480 3.782777 5.012324 4.137979 6.300937 6.483981 5.995414 4.735243 3.862949 4.369827 1.782815 0.000000 4.501777 4.059996 5.527955 4.605455 3.506420 6.540646 5.996043 3.510536 2.198090 2.185851 1.106501 5.793684 5.859529 4.913458 4.167125 4.363161 3.801398 7.439649 6.988178 6.751678 6.083241 2.518624 2.540580 2.467283 2.575622 0.000000 3.697082 3.446700 4.614527 4.555005 2.800963 5.920972 5.775819 2.883685 2.177955 2.184107 1.108447 4.717448 4.776943 4.950242 4.498518 3.807748 2.591870 6.722899 6.415711 6.711750 5.858378 3.094476 2.501539 3.087371 2.503858 1.779550 0.000000 1.8073699 0.8955448 0.7711563 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4727 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.966484285865 -465.070620978979 -0.104136693113 -465.208115605954 -0.137494626976 -464.846091275548 0.362024330407 -465.210456944705 -0.364365669158 -465.251303205547 -0.040846260842 -465.251420098595 -0.000116893048 -465.251438607823 -0.000018509227 -465.251439739213 -0.000001131390 -465.251635571447 -0.000195832235 -465.251635919394 -0.000000347946 -465.251635911047 0.000000008346 -465.251635925701 -0.000000014654 -465.251635928233 -0.000000002532 -465.251635928376 -0.000000000143 -465.251635928365 0.000000000010 -465.251635928 16 4.632529970799e+02 -2.407528127975e+03 8.163722813529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14472092e-01 -1.00503047e+00 -4.79491825e-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 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 -0.028363868 0.063250109 0.032444991 -0.002087037 0.000618912 0.009077938 -0.000312040 0.004666861 0.008589889 0.000505611 -0.004724891 -0.007264079 0.004058733 -0.006315700 0.002711368 -0.011387901 -0.000116692 0.002998622 -0.003891399 0.005413038 -0.007063825 0.022605689 -0.048548305 -0.028740041 0.005232698 -0.007296555 0.000864176 0.005793862 0.010111190 -0.006637362 0.011017312 -0.004363586 -0.001444695 0.001980415 -0.001757334 -0.002799879 0.002148586 -0.003741969 0.000328646 0.000284828 -0.002651555 0.001851318 0.000599526 0.000059001 -0.002798978 -0.002322023 -0.000033250 -0.000925750 0.001328740 0.001320053 0.000521696 -0.001608019 0.000286044 -0.000268551 -0.000654220 -0.002134935 -0.000407962 -0.001178962 -0.001018186 -0.002413421 0.001005477 0.001258261 0.000557808 -0.000919764 0.000742273 -0.001264409 0.000653985 -0.000308934 0.000375397 0.000396664 -0.003362212 -0.000276182 -0.003705395 -0.001349475 0.001629471 0.000433051 0.000172612 -0.000407992 -0.001614549 -0.000174776 0.000761806 0.063250109 0.011455089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.259445718910 -465.259502762302 -0.000057043392 -465.259502528003 0.000000234298 -465.259724083980 -0.000221555977 -465.259723653168 0.000000430812 -465.259724400731 -0.000000747563 -465.259724494305 -0.000000093574 -465.259724495622 -0.000000001318 -465.259724495783 -0.000000000161 -465.259724495763 0.000000000020 -465.259724496 10 4.627807237820e+02 -2.394662669164e+03 8.102282351488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.749868 -9.979268 -9.913767 -9.903077 -9.901701 -9.898628 -9.898050 -9.897768 -9.887774 -9.885282 -9.879046 -0.944240 -0.770614 -0.733170 -0.673713 -0.650720 -0.635359 -0.577694 -0.532826 -0.526904 -0.502862 -0.452712 -0.430822 -0.421715 -0.404760 -0.392521 -0.385962 -0.375975 -0.357275 -0.354004 -0.343488 -0.324324 -0.310793 -0.304014 -0.299443 -0.291268 -0.286326 -0.282689 -0.272088 -0.271067 -0.262109 -0.190175 -0.060389 0.076539 0.082229 0.096127 0.097284 0.103290 0.113326 0.118279 0.121111 0.136072 0.138997 0.145743 0.159642 0.162394 0.171975 0.176523 0.179993 0.188406 0.196788 0.200853 0.212040 0.215681 0.217262 0.221412 0.231022 0.234264 0.250196 0.263156 0.270707 0.285337 0.288824 0.305133 0.319747 0.322126 0.337287 0.349258 0.360631 0.365066 0.377955 0.396656 0.402065 0.413735 0.422726 0.440063 0.452774 0.456758 0.471465 0.488246 0.488922 0.499205 0.512691 0.528758 0.547424 0.571597 0.582554 0.612803 0.633203 0.685492 0.720676 0.754000 0.826654 0.857884 0.880959 0.892770 0.906221 0.951856 0.960076 0.976045 1.006115 1.026519 1.028677 1.030588 1.080895 1.104433 1.115719 1.117620 1.131861 1.149708 1.168894 1.189378 1.205188 1.229146 1.256629 1.302976 1.374856 1.400959 1.443569 1.471970 1.703114 22.415524 22.539173 22.565463 22.607480 22.627839 22.651842 22.667330 22.675012 22.692504 22.716500 41.553884 29.116840 15.955963 15.958238 15.958517 15.955718 15.957383 15.957863 15.957327 15.957884 15.958548 15.957053 2.631649 1.346238 1.331762 1.418439 1.529792 1.398650 1.438064 1.415700 1.290841 1.327967 1.212570 1.063461 0.978461 1.250644 1.036607 1.176541 1.416338 1.115809 1.216735 1.653373 1.253631 1.313252 1.344062 1.255223 1.306752 1.313232 1.264539 1.389455 1.365784 1.382106 2.261352 2.047008 1.096844 1.148890 1.061181 1.122100 1.082824 1.062911 1.077872 1.073982 1.152349 1.166202 1.110228 1.273517 1.301006 1.252862 1.302600 1.344670 1.362468 1.337162 1.272239 1.398366 1.337729 1.312883 1.273261 1.269396 1.318329 1.164355 1.129367 1.257198 1.378864 1.363353 1.576966 1.620576 1.455647 1.400431 1.974221 1.992020 1.652231 1.859717 2.475298 1.640013 2.047778 2.050293 2.155184 2.522923 2.792243 2.069060 2.368066 1.992185 2.363947 2.049526 2.113503 1.958708 2.129841 2.101952 1.874336 1.952042 2.122709 1.944259 2.063862 2.664173 2.536237 2.806310 2.774252 3.046526 3.020614 2.991922 3.019886 3.037675 2.928350 2.981497 3.111617 2.578206 2.608600 2.685523 2.674188 2.632682 2.733646 2.746335 2.725594 2.909006 2.764734 2.732433 2.728965 2.787012 2.776366 2.977955 3.008198 5.150276 57.420335 57.416138 57.408342 57.409935 57.411081 57.386690 57.375642 57.385529 57.384564 57.385893 105.843413 4.627807237820D+02 PT1890.300S 2018-04-12T02:59:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.159943 0.369514 -0.542677 -0.537102 -0.546931 -0.439256 -0.460674 0.112423 -0.404423 -0.535970 -0.401514 0.256286 0.219472 0.217724 0.226187 0.218100 0.218041 0.228281 0.211267 0.221070 0.221488 0.209118 0.209538 0.223553 0.241172 0.214882 0.210374 0.00000 -9.89863 -9.89805 -9.89777 -9.88777 -9.88528 -9.87905 -0.94424 -0.77061 -0.73317 -0.67371 -0.65072 -0.63536 -0.57769 -0.53283 -0.52690 -0.50286 -0.45271 -0.43082 -0.42171 -0.40476 -0.39252 -0.38596 -0.37597 -0.35727 -0.35400 -0.34349 -0.32432 -0.31079 -0.30401 -0.29944 -0.29127 -0.28633 -0.28269 -0.27209 -0.27107 -0.26211 -0.19018 -0.06039 0.07654 0.08223 0.09613 0.09728 0.10329 0.11333 0.11828 0.12111 0.13607 0.13900 0.14574 0.15964 0.16239 0.17197 0.17652 0.17999 0.18841 0.19679 0.20085 0.21204 0.21568 0.21726 0.22141 0.23102 0.23426 0.25020 0.26316 0.27071 0.28534 0.28882 0.30513 0.31975 0.32213 0.33729 0.34926 0.36063 0.36507 0.37795 0.39666 0.40207 0.41373 0.42273 0.44006 0.45277 0.45676 0.47146 0.48825 0.48892 0.49920 0.51269 0.52876 0.54742 0.57160 0.58255 0.61280 0.63320 0.68549 0.72068 0.75400 0.82665 0.85788 0.88096 0.89277 0.90622 0.95186 0.96008 0.97605 1.00612 1.02652 1.02868 1.03059 1.08089 1.10443 1.11572 1.11762 1.13186 1.14971 1.16889 1.18938 1.20519 1.22915 1.25663 1.30298 1.37486 1.40096 1.44357 1.47197 1.70311 22.41552 22.53917 22.56546 22.60748 22.62784 22.65184 22.66733 22.67501 22.69250 22.71650 41.55388 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 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 -18.74987 -9.97927 -9.91377 -9.90308 -9.90170 -9.89863 -9.89805 -9.89777 -9.88777 -9.88528 -9.87905 -0.94424 -0.77061 -0.73317 -0.67371 -0.65072 -0.63536 -0.57769 -0.53283 -0.52690 -0.50286 -0.45271 -0.43082 -0.42171 -0.40476 -0.39252 -0.38596 -0.37597 -0.35727 -0.35400 -0.34349 -0.32432 -0.31079 -0.30401 -0.29944 -0.29127 -0.28633 -0.28269 -0.27209 -0.27107 -0.26211 -0.19018 -0.06039 0.07654 0.08223 0.09613 0.09728 0.10329 0.11333 0.11828 0.12111 0.13607 0.13900 0.14574 0.15964 0.16239 0.17197 0.17652 0.17999 0.18841 0.19679 0.20085 0.21204 0.21568 0.21726 0.22141 0.23102 0.23426 0.25020 0.26316 0.27071 0.28534 0.28882 0.30513 0.31975 0.32213 0.33729 0.34926 0.36063 0.36507 0.37795 0.39666 0.40207 0.41373 0.42273 0.44006 0.45277 0.45676 0.47146 0.48825 0.48892 0.49920 0.51269 0.52876 0.54742 0.57160 0.58255 0.61280 0.63320 0.68549 0.72068 0.75400 0.82665 0.85788 0.88096 0.89277 0.90622 0.95186 0.96008 0.97605 1.00612 1.02652 1.02868 1.03059 1.08089 1.10443 1.11572 1.11762 1.13186 1.14971 1.16889 1.18938 1.20519 1.22915 1.25663 1.30298 1.37486 1.40096 1.44357 1.47197 1.70311 22.41552 22.53917 22.56546 22.60748 22.62784 22.65184 22.66733 22.67501 22.69250 22.71650 41.55388 0.58055 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-0.38860 0.16236 -0.19936 0.10640 0.21136 0.16652 -0.69324 -0.37814 0.74350 0.37318 -0.12965 -0.52009 -0.77627 -0.96815 0.11500 -0.18123 0.87962 0.19928 -0.43681 0.45479 0.83473 -0.91642 0.59790 -0.17633 -0.10563 -0.72646 0.16633 0.25935 -0.28770 0.04720 0.05049 -0.38223 -0.13526 0.34913 -0.77765 0.17633 0.14575 0.13547 -0.08078 -0.84240 -0.03158 -0.23872 -0.57060 -0.55936 -0.70896 0.08753 -0.86492 0.53705 0.04070 -0.58025 -0.48628 -0.08426 -0.33077 0.16088 -0.27341 0.83511 -1.43165 -1.57187 -0.34288 -0.38798 -0.45213 0.19647 -0.28360 -1.12966 -0.01469 0.53795 -0.07479 -0.29938 -0.36168 -1.36556 1.03227 -0.73505 -0.08320 -0.85487 1.03183 -2.09256 -0.00252 -0.66054 -0.02762 -0.45848 -0.41760 -0.22270 -0.47615 0.18323 -0.40605 0.12715 -0.04397 0.00922 0.08753 0.02584 0.04090 -0.00210 0.10053 -0.03210 0.03872 -0.08609 0.02842 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 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 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 1.13254 0.85914 0.97695 0.86325 1.22517 1.13210 1.00887 0.38947 0.26552 0.35116 1.17439 0.81390 0.72419 0.54000 0.87238 0.85254 0.84678 -0.05038 -0.08189 -0.05281 1.17429 0.81419 0.71994 0.67495 0.83050 0.94688 0.88406 0.07125 0.24939 0.16795 1.17434 0.81413 0.72374 0.66946 0.86917 0.90728 0.86630 0.13693 0.21552 0.15098 1.17432 0.81414 0.72335 0.66680 0.87093 0.88519 0.89443 0.11355 0.19390 0.20566 1.17433 0.81427 0.72599 0.61389 0.88825 0.91379 0.84482 0.14814 0.21457 0.08151 1.17431 0.81422 0.72453 0.62935 0.85689 0.91722 0.87890 0.11246 0.20361 0.13298 1.17473 0.81372 0.79439 0.38669 0.85506 0.88025 0.68630 0.07554 0.05790 0.16227 1.17428 0.81425 0.72168 0.63796 0.87608 0.87828 0.90513 0.09685 0.12004 0.17423 1.17426 0.81415 0.72396 0.65637 0.86077 0.92010 0.89995 0.10877 0.17541 0.18510 1.17431 0.81427 0.72388 0.62895 0.88669 0.84859 0.91644 0.14926 0.04583 0.20463 0.50938 0.22847 0.51625 0.27260 0.51313 0.27413 0.51713 0.25875 0.51418 0.27254 0.51348 0.27196 0.51548 0.26177 0.51526 0.28752 0.51491 0.26544 0.51351 0.26066 0.51473 0.27840 0.51395 0.27565 0.50842 0.26980 0.50975 0.24599 0.51466 0.27087 0.51324 0.27990 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 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 -0.204169 0.360897 -0.533383 -0.527844 -0.542252 -0.419567 -0.444464 0.113149 -0.398756 -0.518847 -0.392839 0.262154 0.211146 0.212738 0.224124 0.213284 0.214556 0.222753 0.197217 0.219646 0.225836 0.206868 0.210392 0.221784 0.244255 0.214461 0.206860 0.00000 4.55467368e-01 -1.11633462e+00 -4.22863013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1577 -2.8374 -1.0748 3.2475 -64.2677 -74.7548 -66.7487 1.2817 0.0289 -2.4993 4.3227 -6.1644 1.8417 1.2817 0.0289 -2.4993 2.1503 -15.2592 2.9085 0.3352 5.1082 0.6176 1.0252 1.9373 -3.8335 -1.2064 -1396.3280 -600.7340 -354.7124 -14.1642 2.2658 -4.6832 -9.5767 4.7863 3.6237 -317.7601 -290.9826 -154.2072 2.6728 1.9986 -2.9184 0 -465.2597245 8.183E-9 1.144E-5 3.21381,-4.5830475,1.3692375,0.9528806,0.021501,-1.8581806 C01 [X(C10H16O1)] 0.4554674 -1.1163346 -0.422863 @ 0.000011769 -0.000026727 -0.000011802 -0.000006127 -0.000032993 0.000000483 0.000011718 0.000026681 0.000014705 -0.000008046 -0.000006729 -0.000003053 -0.000010128 0.000020536 -0.000000986 0.000002778 -0.000008777 -0.000016235 0.000004324 0.000014679 -0.000000147 -0.000005183 0.000046387 0.000021644 0.000003940 -0.000005128 0.000000505 -0.000009266 0.000006831 -0.000035211 0.000003265 -0.000015691 0.000004970 0.000010187 0.000013112 -0.000008174 0.000002380 0.000011642 0.000001219 -0.000006319 -0.000005888 0.000005361 -0.000007747 -0.000014634 0.000002525 -0.000001420 0.000001034 0.000007838 0.000003183 0.000001549 0.000002370 -0.000003742 0.000002903 0.000005664 -0.000003804 0.000004281 0.000007156 -0.000003127 0.000002367 0.000005822 0.000000928 0.000003813 0.000001244 -0.000004945 -0.000007153 0.000005304 -0.000003942 -0.000002793 0.000004104 0.000012015 -0.000012326 0.000000317 0.000004120 -0.000009554 -0.000008564 0.000001470 -0.000006817 -0.000003429 0.000001716 -0.000000605 -0.000003631 136.1064 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290662 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24697.inp" -scrdir="/scratch/" chk=000290662-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 000290662 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 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 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 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 (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| 0.000168 0.000039 0.106694 0.032039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.655444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.3939874061 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470706 0.000000 2.846317 1.568044 0.000000 3.393709 1.579804 2.482760 0.000000 3.607694 1.560727 2.594800 2.602118 0.000000 3.777522 2.516752 1.558252 2.416440 3.678530 0.000000 3.605232 2.471579 2.451027 1.544822 3.808060 1.548399 0.000000 1.261657 1.550326 2.580699 2.529777 2.534105 3.575578 3.248259 0.000000 4.184308 2.598462 3.984791 3.199958 1.544041 4.942346 4.669777 2.964805 0.000000 2.429954 2.626223 3.986531 3.240730 2.975484 4.915189 4.312092 1.532498 2.551582 0.000000 3.610530 3.051851 4.463805 3.834016 2.536302 5.562870 5.171354 2.566000 1.544470 1.552322 0.000000 2.293558 2.190283 1.104107 3.235145 3.296086 2.200661 3.006322 2.532354 4.578037 4.047517 4.719424 0.000000 3.689168 2.214113 1.105288 3.236828 2.577210 2.219863 3.362490 3.350483 4.111264 4.630402 4.779798 1.787163 0.000000 4.394641 2.196910 2.963978 1.109075 2.624545 2.771508 2.185407 3.431310 3.190612 3.980108 4.210104 3.923378 3.409064 0.000000 3.542015 2.264033 3.436276 1.104454 3.136179 3.414238 2.223145 2.629658 3.221348 2.861514 3.603043 4.018893 4.241413 1.781906 0.000000 4.511868 2.176092 2.820155 2.779674 1.108099 3.603991 3.887544 3.484760 2.194934 3.993231 3.505609 3.746805 2.547748 2.373196 3.483346 0.000000 3.680274 2.187672 2.780491 3.547510 1.109809 4.144399 4.557067 2.840677 2.171989 3.360066 2.786105 3.239858 2.487697 3.658892 4.118556 1.779407 0.000000 4.113529 3.427738 2.225684 3.402110 4.657450 1.104355 2.222997 4.228338 5.952683 5.662175 6.442180 2.407172 2.817033 3.841180 4.302800 4.633299 4.984816 0.000000 4.760508 3.068746 2.206826 2.808766 3.862321 1.107783 2.184164 4.384749 5.153769 5.611339 6.035990 3.061504 2.404255 2.714100 3.865806 3.459566 4.370579 1.783620 0.000000 4.660548 3.459002 3.436242 2.218658 4.639965 2.229379 1.105052 4.278420 5.397915 5.192821 6.015557 4.045486 4.226248 2.485811 2.688728 4.542516 5.476179 2.726322 2.469579 0.000000 3.110329 2.841227 2.840485 2.188696 4.349242 2.190258 1.106645 3.074569 5.104658 4.153075 5.287264 3.001412 3.899464 3.095723 2.502046 4.659275 4.998285 2.476428 3.086985 1.788284 0.000000 4.599702 2.873380 4.336347 2.880279 2.187005 4.976677 4.424668 3.338841 1.108692 2.830683 2.183706 5.038235 4.599299 2.720151 2.675036 2.530256 3.093759 6.032718 5.121502 4.970957 4.917662 0.000000 5.157624 3.547820 4.775338 4.177614 2.184244 5.778046 5.640868 3.985270 1.107070 3.513520 2.187360 5.398522 4.682387 3.973247 4.249361 2.521610 2.497359 6.800487 5.851709 6.323270 6.153530 1.778441 0.000000 3.051172 2.963211 4.403295 2.998298 3.438915 5.020690 4.101073 2.155407 2.848455 1.109623 2.176721 4.600163 5.148381 3.710740 2.273319 4.290937 4.088271 5.804914 5.672025 4.807658 3.941533 2.678875 3.848147 0.000000 2.521953 3.538388 4.715328 4.209598 3.949777 5.684718 5.094730 2.148688 3.520550 1.103818 2.214510 4.542217 5.385885 5.032481 3.782777 5.012324 4.137979 6.300937 6.483981 5.995414 4.735243 3.862949 4.369826 1.782815 0.000000 4.501777 4.059995 5.527955 4.605455 3.506420 6.540646 5.996043 3.510536 2.198089 2.185851 1.106501 5.793683 5.859529 4.913458 4.167125 4.363160 3.801397 7.439649 6.988178 6.751678 6.083241 2.518624 2.540579 2.467283 2.575622 0.000000 3.697082 3.446699 4.614527 4.555005 2.800963 5.920972 5.775818 2.883686 2.177956 2.184107 1.108447 4.717448 4.776942 4.950242 4.498518 3.807748 2.591870 6.722898 6.415711 6.711751 5.858378 3.094476 2.501539 3.087372 2.503858 1.779551 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,9,6,7,10,5,3,4,8,2,1/E:(3,4)(7,8)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s2;s5;s8;s9s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8073701 0.8955448 0.7711563 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= 4851 NPrTT= 24150 LenC2= 4727 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.982798689260 -465.081188386604 -0.098389697343 -465.185493720220 -0.104305333616 -464.499350232104 0.686143488116 -465.178306045433 -0.678955813329 -465.259566514134 -0.081260468702 -465.259573837534 -0.000007323399 -465.259623527946 -0.000049690412 -465.259626137004 -0.000002609059 -465.259736225515 -0.000110088511 -465.259736571714 -0.000000346199 -465.259736430809 0.000000140906 -465.259736604476 -0.000000173667 -465.259736606908 -0.000000002432 -465.259736607076 -0.000000000168 -465.259736607075 0.000000000001 -465.259736607 16 4.627807010001e+02 -2.394662677854e+03 8.102282528412e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.10D+02 3.13D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 1.11D+01 6.35D-01. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 2.39D-02 1.28D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 7.77D-06 2.33D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 3.50D-10 2.58D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.64D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.743 1.663 99.247 -1.965 -0.727 91.392 165.263 7.756 180.918 -5.318 -10.324 156.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103S 2018-04-12T03:03:52.000+02:00 -18.74987 -9.97927 -9.91376 -9.90308 -9.90170 -9.89863 -9.89805 -9.89777 -9.88778 -9.88528 -9.87904 -0.94424 -0.77061 -0.73317 -0.67371 -0.65072 -0.63536 -0.57769 -0.53283 -0.52690 -0.50286 -0.45271 -0.43082 -0.42171 -0.40476 -0.39252 -0.38596 -0.37597 -0.35727 -0.35400 -0.34349 -0.32432 -0.31079 -0.30401 -0.29944 -0.29127 -0.28633 -0.28269 -0.27209 -0.27107 -0.26211 -0.19017 -0.06039 0.07654 0.08223 0.09613 0.09729 0.10329 0.11333 0.11828 0.12111 0.13607 0.13900 0.14574 0.15964 0.16239 0.17197 0.17652 0.17999 0.18841 0.19679 0.20085 0.21204 0.21568 0.21726 0.22141 0.23102 0.23426 0.25020 0.26316 0.27071 0.28534 0.28882 0.30513 0.31975 0.32213 0.33729 0.34926 0.36063 0.36507 0.37796 0.39666 0.40207 0.41373 0.42273 0.44006 0.45278 0.45676 0.47146 0.48824 0.48892 0.49921 0.51269 0.52876 0.54742 0.57159 0.58257 0.61280 0.63322 0.68549 0.72069 0.75399 0.82665 0.85789 0.88095 0.89277 0.90622 0.95186 0.96007 0.97605 1.00611 1.02652 1.02868 1.03058 1.08090 1.10444 1.11571 1.11762 1.13186 1.14971 1.16890 1.18938 1.20520 1.22914 1.25663 1.30297 1.37485 1.40096 1.44357 1.47197 1.70312 22.41553 22.53917 22.56547 22.60748 22.62784 22.65184 22.66733 22.67501 22.69250 22.71650 41.55388 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 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 -0.204183 0.361045 -0.533443 -0.527929 -0.542282 -0.419542 -0.444533 0.113135 -0.398731 -0.518867 -0.392830 0.262154 0.211141 0.212759 0.224138 0.213293 0.214561 0.222750 0.197217 0.219669 0.225854 0.206866 0.210390 0.221794 0.244261 0.214454 0.206859 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 -0.204183 0.361045 -0.060148 -0.091032 -0.114428 0.000426 0.000990 0.113135 0.018525 -0.052812 0.028483 0.00000 -4.28470658e-01 -1.12409361e+00 4.30323063e-01 1.15742824e+02 1.66334438e+00 9.92469071e+01 -1.96493628e+00 -7.26628237e-01 9.13915009e+01 -25.1999 -0.0007 0.0003 0.0005 12.0706 14.5074 33.3666 71.6163 127.1428 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 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 27.3444 71.0221 127.0276 185.9317 259.8027 273.1746 303.8721 347.7852 368.5718 420.5968 488.1621 527.8631 538.6917 566.1328 653.1278 692.4558 767.3156 803.9142 838.1041 848.9690 858.7927 899.8611 911.5994 915.1158 938.0897 957.8089 987.3196 1029.3097 1042.4451 1052.1144 1068.3589 1099.2265 1110.6480 1123.0886 1138.2854 1161.8770 1187.6419 1221.0212 1231.5215 1245.8151 1251.1440 1268.1878 1293.4250 1303.4766 1307.4427 1310.8644 1324.6728 1334.2162 1339.3835 1345.6321 1447.1051 1461.0417 1462.0433 1467.0317 1470.1022 1471.3157 1477.3437 1483.2991 1610.9671 2962.8477 2974.3235 2976.2675 2977.6540 2981.1524 2985.7629 2996.6395 3004.0444 3022.0470 3034.5375 3045.9919 3050.8630 3052.7092 3063.5356 3069.7032 3075.8594 2.5111 4.7686 2.6290 2.2871 2.1245 2.0474 2.3944 3.4470 2.1030 3.1542 2.0775 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