Gaussian 09 GINC-KIMIK2020 CBGUSER 000242654 EM64L-G09RevD.01 16-Jan-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 192.13319999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11332.inp" -scrdir="/scratch/" chk=000242654.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 000242654 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 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 6 12 27 12 14 28 14 15 14 30 31 7 8 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 15 29 1.2085 1.4969 1.413 1.0291 1.4181 1.4351 1.017 1.3063 1.4526 1.4264 1.0152 1.0245 1.5437 1.5431 1.1228 1.5329 1.1069 1.1082 1.5336 1.1083 1.1086 1.5337 1.1072 1.1075 1.5338 1.1076 1.1071 1.1073 1.1067 1.3686 1.4605 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 12 12 12 14 14 14 14 30 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 2 2 3 12 12 15 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 27 27 14 28 28 15 30 31 31 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 3 13 13 15 29 29 4 5 5 4 13 13 120.8939 112.6071 113.3508 117.5798 120.9933 121.3547 121.3792 115.1277 112.4902 110.3186 112.598 108.1774 107.461 111.3879 108.8526 108.2006 112.4326 110.5608 108.7317 109.7087 109.4463 105.7306 113.0455 108.3213 109.896 109.5234 109.9009 105.8912 111.3724 110.1121 109.6238 110.1366 109.9038 105.5281 111.6555 109.4981 110.2243 109.852 109.927 105.5006 111.3914 109.808 109.9041 109.8179 109.9031 105.8677 117.2772 122.8785 119.64 122.6418 122.2729 115.0848 123.6046 113.8403 122.4576 118.8175 126.0739 115.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 27 27 27 6 6 27 27 14 14 28 28 12 12 28 28 15 15 14 14 30 30 31 31 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 2 2 3 3 12 12 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 7 8 16 7 8 16 3 13 3 13 2 13 2 13 4 5 4 5 3 5 1 13 3 4 3 4 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 15 29 15 29 1 4 1 4 61.2279 -175.2389 -58.629 -77.3185 46.2147 162.8246 38.3495 -146.8703 176.616 -8.6038 174.3013 -0.6555 -8.7482 176.2951 -1.1629 175.3202 -178.1018 -1.6186 2.5569 -173.6304 178.1532 -2.0455 58.4439 -125.0274 -174.018 2.5107 69.9184 -53.0736 -168.7283 -51.8111 -174.803 69.5422 -171.0329 65.9751 -49.6796 -73.3444 165.0926 49.8417 50.9162 -70.6468 174.1023 170.5255 48.9625 -66.2883 54.7324 -67.7467 176.5799 178.2012 55.7222 -59.9513 -66.2117 171.3092 55.6358 -52.7784 -174.6621 69.7064 68.1047 -53.779 -169.4105 -175.9618 62.1545 -53.477 -55.9281 65.9494 -177.9795 66.5368 -171.5856 -55.5145 -177.6131 -55.7356 60.3355 54.8533 -67.0185 176.9052 176.5327 54.661 -61.4154 -67.8016 170.3266 54.2503 -173.6428 6.0822 1.019 -179.256 -179.9538 0.2617 0.3029 -179.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6899 LenP2D= 23105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.89D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00128 0.00156 0.00487 0.00528 0.00614 0.00689 0.01078 0.01215 0.01367 0.01711 0.01814 0.01888 0.02000 0.02046 0.02260 0.03435 0.03748 0.03900 0.04124 0.04354 0.04708 0.04747 0.04809 0.05442 0.05465 0.05598 0.05925 0.06199 0.06709 0.07947 0.08078 0.08123 0.08149 0.08295 0.08353 0.08708 0.12020 0.12219 0.14355 0.14771 0.15306 0.15599 0.15755 0.15858 0.16672 0.17514 0.20408 0.21322 0.22940 0.23733 0.24034 0.24462 0.25787 0.27189 0.27553 0.28020 0.28481 0.28658 0.29160 0.29612 0.30698 0.31692 0.32687 0.32793 0.32831 0.32870 0.32880 0.32905 0.32915 0.32972 0.32992 0.33050 0.34404 0.35259 0.36234 0.40373 0.42247 0.42985 0.43286 0.44441 0.45082 0.45809 0.49084 0.53081 0.62433 0.87048 RFO step: Lambda=-1.64147747D-08. 1 2 0.00037533 0.00000015 0.00000240 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.39735 2.79497 2.62582 1.92642 2.65801 2.66427 1.92706 2.48920 2.72295 2.62370 1.92106 1.92258 2.94652 2.93140 2.10374 2.92277 2.09193 2.09733 2.92806 2.09259 2.09152 2.92405 2.09505 2.09065 2.92385 2.09054 2.09866 2.09738 2.09084 2.62047 2.77379 2.06532 2.20633 2.04585 2.01189 2.08075 2.08996 2.10498 2.08692 2.15446 2.01795 2.08604 1.96969 1.90147 1.89470 1.92788 1.89996 1.86706 1.95483 1.92176 1.88506 1.91916 1.91082 1.86992 1.96791 1.88201 1.91066 1.89599 1.93592 1.86779 1.94484 1.90789 1.91273 1.91341 1.92411 1.85882 1.94086 1.90617 1.93263 1.92769 1.90585 1.84856 1.94129 1.90672 1.92346 1.90335 1.92288 1.86436 2.04012 2.17627 2.06624 2.12408 2.10426 2.05478 2.17172 2.01538 2.09600 2.10027 2.14754 2.03519 1.18301 -2.95211 -0.92477 -1.73888 0.40919 2.43653 0.28163 -2.89653 -3.07597 0.02906 3.12026 0.01285 0.10915 -2.99827 -0.02281 3.13228 2.98715 -0.14094 -0.00987 3.11764 -3.11307 0.04835 -0.25310 2.90137 3.12739 -0.00133 1.19617 -0.94510 -2.98152 -0.93714 -3.07841 1.16836 -2.98224 1.15967 -0.87675 -1.24014 2.95000 0.92382 0.93275 -1.16031 3.09670 2.99807 0.90501 -1.12116 0.96731 -1.15034 3.10173 3.11005 0.99241 -1.03871 -1.12318 3.04236 1.01124 -0.95163 -3.08345 1.17065 1.13335 -0.99847 -3.02756 -3.10159 1.04978 -0.97931 -0.97189 1.13012 -3.10979 1.14254 -3.03864 -0.99536 -3.09974 -0.99773 1.04555 0.95800 -1.14600 3.09622 3.07730 0.97330 -1.06767 -1.17982 2.99936 0.95840 -3.07675 0.05218 0.02777 -3.12648 3.10384 -0.05817 -0.02543 3.09574 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00002 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 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00005 0.00001 -0.00007 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00016 -0.00007 -0.00008 0.00005 0.00000 -0.00004 -0.00001 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0.00001 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00006 0.00007 0.00006 0.00003 0.00004 0.00003 0.00017 0.00011 -0.00001 -0.00006 -0.00026 -0.00023 -0.00021 -0.00018 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00008 0.00009 0.00003 0.00002 0.00000 -0.00001 -0.00002 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 0.00002 -0.00003 0.00000 0.00002 0.00004 0.00005 0.00002 0.00009 -0.00009 -0.00003 -0.00017 0.00007 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00008 -0.00003 0.00002 0.00001 0.00062 0.00062 0.00065 -0.00001 -0.00001 0.00002 -0.00086 -0.00089 -0.00024 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-0.00019 -0.00002 -0.00010 0.00002 -0.00002 -0.00011 0.00006 -0.00001 0.00006 0.00003 -0.00006 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00007 -0.00002 0.00002 0.00000 0.00002 0.00010 0.00010 0.00120 0.00128 0.00128 0.00058 0.00039 -0.00057 -0.00077 0.00003 0.00021 -0.00030 -0.00012 -0.00013 0.00000 0.00022 0.00034 -0.00002 -0.00015 0.00017 0.00008 -0.00133 -0.00121 0.00011 0.00023 0.00013 0.00014 0.00014 0.00010 0.00010 0.00010 0.00000 0.00001 0.00001 -0.00016 -0.00015 -0.00020 -0.00011 -0.00010 -0.00014 -0.00005 -0.00005 -0.00009 -0.00007 -0.00010 -0.00009 -0.00011 -0.00015 -0.00014 -0.00010 -0.00013 -0.00012 0.00004 0.00002 0.00005 0.00002 0.00001 0.00004 0.00008 0.00006 0.00009 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00005 0.00006 0.00005 0.00007 0.00009 0.00008 0.00004 0.00005 0.00004 0.00005 0.00001 -0.00015 -0.00019 -0.00009 0.00001 -0.00005 0.00005 2.39734 2.79505 2.62583 1.92644 2.65791 2.66426 1.92706 2.48917 2.72306 2.62379 1.92110 1.92260 2.94652 2.93139 2.10370 2.92277 2.09194 2.09732 2.92807 2.09258 2.09150 2.92406 2.09506 2.09065 2.92384 2.09055 2.09867 2.09737 2.09084 2.62049 2.77377 2.06533 2.20619 2.04582 2.01186 2.08081 2.09006 2.10485 2.08688 2.15427 2.01793 2.08594 1.96971 1.90146 1.89459 1.92794 1.89995 1.86712 1.95487 1.92170 1.88509 1.91917 1.91080 1.86994 1.96790 1.88200 1.91064 1.89599 1.93591 1.86784 1.94483 1.90794 1.91272 1.91342 1.92410 1.85880 1.94088 1.90619 1.93263 1.92768 1.90586 1.84854 1.94129 1.90672 1.92345 1.90333 1.92289 1.86437 2.04013 2.17628 2.06621 2.12409 2.10425 2.05478 2.17172 2.01531 2.09608 2.10026 2.14756 2.03519 1.18303 -2.95201 -0.92466 -1.73767 0.41047 2.43782 0.28221 -2.89615 -3.07654 0.02829 3.12029 0.01305 0.10885 -2.99838 -0.02294 3.13228 2.98737 -0.14060 -0.00989 3.11749 -3.11290 0.04843 -0.25442 2.90016 3.12750 -0.00110 1.19630 -0.94496 -2.98138 -0.93704 -3.07831 1.16846 -2.98224 1.15968 -0.87674 -1.24030 2.94984 0.92362 0.93264 -1.16041 3.09656 2.99801 0.90497 -1.12125 0.96724 -1.15044 3.10164 3.10994 0.99226 -1.03885 -1.12327 3.04223 1.01112 -0.95159 -3.08343 1.17070 1.13337 -0.99846 -3.02752 -3.10151 1.04984 -0.97922 -0.97191 1.13008 -3.10981 1.14258 -3.03862 -0.99532 -3.09973 -0.99774 1.04556 0.95805 -1.14594 3.09627 3.07737 0.97338 -1.06759 -1.17978 2.99942 0.95844 -3.07670 0.05219 0.02762 -3.12667 3.10376 -0.05816 -0.02548 3.09578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.001678 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.150873e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 6 12 27 12 14 28 14 15 14 30 31 7 8 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 15 29 1.2686 1.479 1.3895 1.0194 1.4066 1.4099 1.0198 1.3172 1.4409 1.3884 1.0166 1.0174 1.5592 1.5512 1.1133 1.5467 1.107 1.1099 1.5495 1.1073 1.1068 1.5473 1.1087 1.1063 1.5472 1.1063 1.1106 1.1099 1.1064 1.3867 1.4678 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 12 12 12 14 14 14 14 30 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 2 2 3 12 12 15 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 27 27 14 28 28 15 30 31 31 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 3 13 13 15 29 29 4 5 5 4 13 13 126.4135 117.2188 115.2727 119.218 119.746 120.6062 119.5719 123.4417 115.6201 119.5213 112.8548 108.9464 108.5584 110.4594 108.8598 106.9746 112.0037 110.1087 108.0062 109.9599 109.4819 107.1385 112.753 107.831 109.4727 108.6321 110.9203 107.0167 111.4312 109.3143 109.5913 109.6304 110.2432 106.5028 111.2033 109.2155 110.7316 110.4483 109.1972 105.9149 111.2279 109.247 110.206 109.054 110.1731 106.8199 116.8901 124.6909 118.3871 121.7008 120.5653 117.7301 124.4303 115.473 120.0922 120.3369 123.0448 116.608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 27 27 27 6 6 27 27 14 14 28 28 12 12 28 28 15 15 14 14 30 30 31 31 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 2 2 3 3 12 12 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 7 8 16 7 8 16 3 13 3 13 2 13 2 13 4 5 4 5 3 5 1 13 3 4 3 4 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 15 29 15 29 1 4 1 67.7814 -169.1434 -52.9851 -99.6303 23.4449 139.6032 16.1359 -165.9592 -176.2399 1.6649 178.7779 0.7361 6.2539 -171.788 -1.3071 179.4664 171.151 -8.0755 -0.5653 178.6277 -178.366 2.7704 -14.5013 166.236 179.1862 -0.0765 68.5354 -54.1503 -170.8284 -53.6943 -176.38 66.9419 -170.87 66.4442 -50.2338 -71.0546 169.0223 52.931 53.4424 -66.4807 177.4279 171.7765 51.8534 -64.2379 55.4227 -65.9095 177.716 178.1929 56.8607 -59.5139 -64.3532 174.3146 57.94 -54.5243 -176.6685 67.0734 64.9361 -57.2081 -173.4662 -177.7078 60.148 -56.1101 -55.6854 64.751 -178.1776 65.4625 -174.1011 -57.0297 -177.6021 -57.1658 59.9057 54.8894 -65.6608 177.4006 176.3161 55.7659 -61.1727 -67.5989 171.8509 54.9123 -176.2849 2.9897 1.5911 -179.1344 177.837 -3.333 -1.4573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13319999999993 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819806 0.000000 4.064712 2.417468 0.000000 2.294040 4.226592 2.416886 0.000000 4.686991 4.814679 2.397730 2.396108 0.000000 6.073336 1.496877 2.952345 5.159086 5.150015 0.000000 6.259802 2.529733 3.457523 5.404802 5.377233 1.543710 0.000000 7.259113 2.462338 4.382628 6.557553 6.597873 1.543139 2.549858 0.000000 6.542792 3.143800 4.589327 6.200113 6.612093 2.557088 1.532875 2.966210 0.000000 7.521771 3.110980 5.331966 7.239866 7.644241 2.566354 2.970664 1.533631 2.533917 0.000000 7.685891 3.723036 5.616380 7.414434 7.781343 2.984897 2.532891 2.537822 1.533718 1.533770 0.000000 3.606062 1.412961 1.418121 2.819865 3.697409 2.531605 3.124923 3.804346 3.860517 4.444972 4.808872 0.000000 2.381620 2.443206 2.409150 2.458395 4.179997 3.741220 4.125431 4.878017 4.499389 5.216799 5.509843 1.368646 0.000000 3.478253 3.718593 1.435123 1.306348 1.426428 4.367809 4.678489 5.812667 5.731797 6.699935 6.896338 2.440319 2.760690 0.000000 1.208450 3.790554 2.857860 1.452588 3.735285 4.981778 5.237111 6.237359 5.706179 6.652432 6.853345 2.482504 1.460548 2.406803 0.000000 6.367720 2.123684 2.675338 5.072867 4.589296 1.122833 2.182657 2.173574 3.509765 3.509981 3.955990 2.795555 4.147965 4.066098 5.197289 0.000000 5.588803 2.747974 2.916007 4.612238 4.580133 2.192863 1.106949 3.511572 2.172442 3.974723 3.489689 2.800044 3.690297 3.920775 4.572913 2.564165 0.000000 7.250312 3.461260 4.132229 6.193029 5.783986 2.170200 1.108155 2.859184 2.169968 3.401513 2.825426 4.070031 5.157479 5.324560 6.194610 2.430187 1.765922 0.000000 8.180775 3.403500 4.971751 7.277286 6.992564 2.164436 2.862728 1.108284 3.417673 2.171720 2.848437 4.640254 5.812659 6.397427 7.110012 2.408045 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85925 0.97242 0.82547 1.21126 1.18149 1.02316 0.34468 0.31572 0.33194 1.15923 0.83102 0.82231 0.78729 0.92593 0.95843 1.19789 0.10912 0.13700 0.46379 1.15910 0.83120 0.81987 0.74694 0.97742 0.99492 1.15320 0.15774 0.17513 0.43680 1.15972 0.83037 0.88451 0.71251 1.11148 0.92126 0.91417 0.30211 -0.05983 0.25083 1.15927 0.83111 0.83605 0.76684 1.06470 1.00031 1.03525 0.34483 0.27742 0.28944 1.17440 0.81411 0.72956 0.59807 0.83370 0.83577 0.90294 0.07456 0.08491 0.05507 1.17427 0.81419 0.72272 0.62783 0.91723 0.89177 0.86103 0.17935 0.15823 0.05881 1.17426 0.81419 0.72134 0.64523 0.87311 0.89624 0.90053 0.09838 0.16283 0.16463 1.17427 0.81427 0.72239 0.61975 0.87535 0.89219 0.90051 0.09681 0.15257 0.15683 1.17427 0.81427 0.72284 0.61747 0.90566 0.88544 0.87570 0.20029 0.14855 0.07341 1.17427 0.81428 0.72291 0.61517 0.88364 0.91294 0.86942 0.12847 0.18333 0.07904 1.17443 0.81416 0.77584 0.18836 0.86024 0.85685 0.82499 -0.06605 -0.04460 0.13953 1.17419 0.81420 0.73646 0.53205 0.89619 0.91991 0.87115 0.11856 0.20651 0.23983 1.17447 0.81444 0.78209 0.22897 0.81828 0.87348 0.82158 0.19786 0.00121 0.20150 1.17448 0.81407 0.79266 0.24901 0.89989 0.84234 0.78211 0.18246 0.07949 0.15536 0.51753 0.29963 0.51415 0.25475 0.51276 0.28547 0.51269 0.28269 0.51147 0.26196 0.51409 0.28104 0.51397 0.27229 0.51389 0.26820 0.51702 0.29165 0.51401 0.28676 0.51511 0.27432 0.49690 0.20925 0.49293 0.19064 0.51180 0.24890 0.50212 0.20407 0.48932 0.17998 -7.5368 -4.7112 -3.5735 9.5796 -103.0757 -85.9075 -91.8050 -18.6553 -11.7173 2.5339 -9.4796 7.6886 1.7910 -18.6553 -11.7173 2.5339 -52.6448 -3.3292 -16.2996 12.0358 -67.4689 -49.0544 6.9043 -8.1456 -28.3643 -2.1448 -4229.5016 -831.9362 -509.9993 -188.9258 -201.5132 -6.4517 -40.4290 -86.1907 -68.7534 -771.1768 -771.4132 -217.0878 -46.8458 -86.0398 0.9943 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 0 192.13319999999993 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861266 0.000000 4.095247 2.382667 0.000000 2.352069 4.230213 2.413063 0.000000 4.695553 4.747734 2.366254 2.344498 0.000000 6.198671 1.479033 2.924543 5.192066 5.080044 0.000000 6.653305 2.531829 3.381739 5.526543 5.228276 1.559234 0.000000 7.312796 2.466516 4.387508 6.579690 6.568405 1.551228 2.555077 0.000000 6.999349 3.137650 4.479451 6.314667 6.423795 2.574972 1.546665 2.981287 0.000000 7.644267 3.101833 5.291961 7.267336 7.564337 2.581928 2.992493 1.549463 2.553800 0.000000 8.016529 3.719930 5.547986 7.502445 7.650811 3.011772 2.556429 2.555177 1.547341 1.547233 0.000000 3.656831 1.389522 1.406560 2.844852 3.662082 2.560902 3.250349 3.808912 3.963855 4.448334 4.874213 0.000000 2.407223 2.459064 2.399151 2.474943 4.140287 3.833200 4.430915 4.909443 4.835277 5.293221 5.740665 1.386691 0.000000 3.532921 3.676279 1.409873 1.317227 1.388400 4.330146 4.631022 5.794516 5.655415 6.653451 6.842693 2.429437 2.754101 0.000000 1.268622 3.795824 2.826959 1.440922 3.666941 5.049572 5.511922 6.258717 6.020343 6.725649 7.076474 2.493309 1.467827 2.384271 0.000000 6.438340 2.115410 2.727129 5.114752 4.601832 1.113253 2.189238 2.157307 3.520260 3.509286 3.971222 2.830056 4.195317 4.080916 5.224072 0.000000 6.093907 2.756850 2.808935 4.774886 4.379477 2.200800 1.107001 3.516967 2.187821 3.997463 3.514671 2.971895 4.086098 3.864095 4.937757 2.569763 0.000000 7.659613 3.456347 4.099533 6.344775 5.684338 2.175519 1.109860 2.828512 2.183794 3.397474 2.833033 4.198972 5.454965 5.316440 6.479776 2.432863 1.783633 0.000000 8.256066 3.403372 4.987277 7.309170 6.975580 2.164376 2.819069 1.107350 3.381155 2.173343 2.822241 4.656738 5.860771 6.387278 7.145006 2.401254 3.830034 2.639775 0.000000 7.272684 2.654794 4.600373 6.671645 6.784390 2.185395 3.513681 1.106786 3.988799 2.202386 3.521516 3.943674 4.934552 5.962708 6.276169 2.509512 4.356977 3.831849 1.780040 0.000000 6.170780 2.860624 4.269654 5.787679 6.283975 2.861386 2.180725 3.397289 1.108651 2.840787 2.185406 3.513492 4.115643 5.340627 5.304932 3.888779 2.497362 3.095555 4.067022 4.228930 0.000000 7.599620 4.132972 5.125735 6.838484 6.813280 3.527963 2.182574 3.985508 1.106325 3.514376 2.191541 4.779204 5.596994 6.172290 6.647335 4.346626 2.517535 2.501457 4.206457 5.035401 1.774791 0.000000 8.598420 4.083504 6.304177 8.295103 8.573779 3.526903 3.988062 2.180132 3.515501 1.106268 2.194022 5.456270 6.266223 7.679796 7.716712 4.317816 5.037657 4.209420 2.479085 2.532842 3.855949 4.358628 0.000000 6.956596 2.858658 5.191940 6.896559 7.536319 2.903808 3.438257 2.202831 2.853326 1.110563 2.181124 4.114278 4.702499 6.472667 6.162503 3.914384 4.268799 4.107571 3.101420 2.532860 2.692152 3.857050 1.769451 0.000000 8.914777 4.437991 6.077447 8.187265 8.047268 3.414794 2.833005 2.835303 2.181362 2.178760 1.109884 5.600797 6.605000 7.393199 7.904276 4.167244 3.839315 2.657698 2.650692 3.846568 3.096673 2.503508 2.494664 3.090847 0.000000 8.439439 4.500402 6.391108 8.165088 8.505029 4.018658 3.516022 3.515526 2.191141 2.190624 1.106426 5.595715 6.277106 7.626780 7.612372 5.029360 4.354844 3.841254 3.831967 4.365830 2.507469 2.534050 2.544688 2.487695 1.779523 0.000000 4.962638 1.019419 3.284423 4.803393 5.639587 2.146163 3.135153 2.555653 3.295615 2.770023 3.597161 2.044377 2.623245 4.466962 4.080533 2.946369 3.509725 4.081535 3.635420 2.594796 2.834024 4.347124 3.670238 2.201829 4.463513 4.197370 0.000000 5.106103 2.568044 1.019757 3.314301 2.558257 2.572128 3.030157 4.027327 4.373867 5.125334 5.356894 2.107520 3.320298 2.119350 3.839346 2.058097 2.557236 3.512898 4.428358 4.296478 4.419759 4.999402 6.087513 5.236862 5.714070 6.307195 3.573787 0.000000 2.669995 2.741255 3.400560 3.458199 5.232897 4.197822 4.837842 5.000352 4.942664 5.118975 5.660437 2.158416 1.092922 3.846200 2.200433 4.748503 4.668700 5.909317 6.044453 4.959133 4.088921 5.751073 6.014093 4.338255 6.627156 6.043252 2.475149 4.244267 0.000000 5.603197 4.864289 2.603270 3.271665 1.016583 4.891963 4.913643 6.363958 6.226693 7.432654 7.431490 4.000684 4.742761 2.125260 4.500944 4.297416 4.080548 5.184945 6.618071 6.664052 6.261550 6.548930 8.416087 7.553387 7.694611 8.342928 5.833193 2.400488 5.822404 0.000000 4.760238 5.647403 3.274801 2.498679 1.017385 6.071467 6.188093 7.561082 7.323202 8.524849 8.594484 4.465394 4.708034 2.045554 3.935001 5.612856 5.291714 6.656691 7.989608 7.750797 7.119257 7.664346 9.544703 8.443761 9.016682 9.413290 6.489921 3.566283 5.781260 1.757205 0.000000 1.1734094 0.3041735 0.2723452 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6881 LenP2D= 23047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.86D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -683.607904096652 -682.675600633309 0.932303463343 -683.582396058074 -0.906795424765 -683.939081761142 -0.356685703068 -683.974686471165 -0.035604710024 -684.006793747110 -0.032107275945 -684.009124051728 -0.002330304618 -684.009387609110 -0.000263557381 -684.009448157423 -0.000060548314 -684.009454860195 -0.000006702772 -684.009338202074 0.000116658121 -684.009338601309 -0.000000399235 -684.009338496516 0.000000104793 -684.009338754536 -0.000000258019 -684.009338783026 -0.000000028490 -684.009338783858 -0.000000000832 -684.009338783951 -0.000000000093 -684.009338783929 0.000000000022 -684.009338784 18 6.809577782418e+02 -3.602053811205e+03 1.232740864028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96519532e+00 -1.85353883e+00 -1.40594274e+00 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 8 7 7 7 7 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 0.044413611 0.060803203 0.034732968 0.003569294 -0.007122357 0.008978970 0.012853128 0.013570251 0.007133877 0.004528192 -0.008460902 0.001032859 0.003351626 0.014576451 0.000212827 0.007271386 -0.003012547 -0.009589389 0.002627388 -0.007534108 0.004160023 -0.000871882 -0.005367431 -0.010373016 -0.000615054 0.000066316 0.008411613 -0.005648380 0.003817828 -0.002263683 -0.006187181 0.004790455 0.005271118 -0.014113065 -0.010646877 -0.016054941 0.010644219 0.009299125 0.007438771 -0.015135998 -0.008353762 -0.002921367 -0.037838416 -0.059281079 -0.031890921 -0.003874345 0.006411484 0.002497517 0.001321469 0.000321669 -0.001386181 -0.001698596 -0.000118552 -0.001047352 -0.000425586 0.000108675 0.002193231 0.001882280 -0.001140285 0.001302109 0.000657881 0.001419103 -0.000859744 0.000627750 -0.000218377 -0.000463183 0.001010113 0.000089719 -0.000647787 0.000972532 0.002190330 0.001069324 0.000300181 -0.001987733 -0.001044085 -0.000246747 0.000477271 0.000174668 0.004613644 -0.002295786 -0.002625574 -0.000255809 -0.002545031 0.000796383 -0.006009473 0.003631406 -0.000727894 -0.006953424 -0.006869958 -0.008395775 -0.000770735 0.003381499 0.004884631 0.060803203 0.013037805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.021710043977 -684.021716086836 -0.000006042859 -684.021716088051 -0.000000001214 -684.021716121389 -0.000000033339 -684.021716142205 -0.000000020816 -684.021716142815 -0.000000000610 -684.021716142831 -0.000000000016 -684.021716142821 0.000000000010 -684.021716143 8 6.806968064476e+02 -3.594425417330e+03 1.229087345454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -18.690278 -14.060448 -14.032886 -14.026161 -13.967076 -10.019445 -9.998641 -9.967871 -9.964704 -9.920166 -9.914606 -9.914357 -9.907664 -9.907063 -9.883553 -0.941153 -0.894961 -0.880618 -0.831458 -0.796026 -0.767042 -0.707632 -0.691860 -0.670392 -0.608700 -0.585902 -0.569714 -0.567266 -0.538678 -0.521815 -0.500275 -0.471605 -0.458101 -0.451848 -0.444820 -0.425069 -0.415901 -0.406200 -0.399941 -0.370667 -0.367271 -0.355727 -0.353726 -0.351407 -0.329171 -0.317211 -0.309823 -0.307309 -0.296291 -0.285393 -0.283775 -0.238907 -0.204841 -0.197918 -0.171823 -0.160182 -0.025977 -0.019883 0.011689 0.037819 0.057674 0.072823 0.082476 0.089574 0.091533 0.097442 0.101710 0.104601 0.112266 0.127851 0.138960 0.150620 0.154907 0.155960 0.162779 0.165577 0.171254 0.176667 0.181381 0.193206 0.196984 0.203524 0.205440 0.216241 0.219365 0.240806 0.251274 0.253487 0.263449 0.268952 0.278289 0.283905 0.303099 0.304620 0.311650 0.321906 0.327466 0.331742 0.342013 0.343054 0.353100 0.367308 0.380500 0.391446 0.402951 0.406194 0.414795 0.422513 0.430594 0.437711 0.440472 0.445895 0.460771 0.474487 0.486643 0.494772 0.516651 0.526149 0.546100 0.558658 0.572780 0.589819 0.618597 0.648151 0.669799 0.689163 0.703248 0.712791 0.724855 0.761922 0.777172 0.805083 0.810050 0.821497 0.834114 0.851842 0.860737 0.891210 0.904266 0.920738 0.928167 0.945575 0.954765 0.991134 0.998134 1.018728 1.037939 1.053393 1.078843 1.087399 1.098337 1.112838 1.116296 1.139632 1.169380 1.193645 1.198168 1.240325 1.272589 1.308607 1.330970 1.359595 1.411693 1.441807 1.469131 1.556831 1.751772 22.327509 22.430729 22.446680 22.528327 22.571484 22.586809 22.632989 22.651032 22.663210 22.705297 31.429351 31.479328 31.539980 31.554179 41.611593 29.117687 22.044441 22.045703 22.046482 22.045333 15.959483 15.958214 15.960357 15.958392 15.957323 15.958395 15.957460 15.958578 15.958228 15.953681 1.851977 2.425993 1.968458 1.969235 2.097306 1.437187 1.578657 1.394747 1.653911 1.619155 1.672475 1.390707 1.580599 1.419045 1.340316 1.473055 1.646071 1.232107 1.414528 1.414963 1.268838 1.210703 1.151125 1.167594 1.334643 1.229974 1.255197 1.151749 1.293493 1.233447 1.236708 2.058776 1.795344 1.125408 1.341447 1.337462 1.746016 1.944872 1.869292 1.759815 2.376251 2.081053 1.842255 1.289890 1.284318 1.396052 1.173611 1.152792 1.148544 1.365272 1.328867 1.371343 1.854765 1.341948 1.271757 1.295636 1.492458 1.581047 1.622365 1.374865 1.651442 1.552510 1.599462 1.406362 1.280176 1.160663 1.726457 1.386696 1.231167 1.415284 2.047639 1.266923 1.526377 1.502168 1.260765 1.420282 1.577401 1.594128 1.680708 1.483606 1.346343 1.442341 1.504770 1.313382 1.591133 1.817184 1.796777 2.227083 2.055407 1.833693 2.137394 2.444593 2.720657 2.526571 2.584945 2.380744 2.029954 2.346978 2.487810 2.215043 2.240896 2.279253 2.203164 2.340147 2.520865 2.887392 2.733112 2.382248 1.937918 1.886911 2.131295 1.817186 1.933354 2.373759 2.615360 2.599262 2.652114 2.685189 2.592401 2.867276 2.903612 2.620498 2.725671 2.759526 3.160851 2.821870 2.991925 2.962477 3.041026 2.975717 2.994859 2.750980 2.807983 2.729341 2.647627 2.634115 2.622711 2.680290 2.783079 2.822501 2.750472 2.687860 2.978793 2.875981 2.924909 2.862141 3.334221 3.041407 3.898208 3.395046 4.005733 5.184613 57.403160 57.400992 57.420861 57.397103 57.412241 57.412672 57.372797 57.377164 57.386356 57.393874 80.072229 80.073815 80.071780 80.071760 105.843335 6.806968064476D+02 PT5626.400S 2018-01-16T22:54:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N N 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 -0.197807 -0.392005 -0.452311 -0.027125 -0.605224 -0.103096 -0.405431 -0.450756 -0.404936 -0.417901 -0.383476 0.476242 -0.509052 0.086129 0.028128 0.182842 0.231100 0.201766 0.204614 0.226566 0.204873 0.213734 0.217911 0.191333 0.199221 0.210571 0.293851 0.316435 0.239304 0.293805 0.330694 0.00000 -10.01945 -9.99864 -9.96787 -9.96470 -9.92017 -9.91461 -9.91436 -9.90766 -9.90706 -9.88355 -0.94115 -0.89496 -0.88062 -0.83146 -0.79603 -0.76704 -0.70763 -0.69186 -0.67039 -0.60870 -0.58590 -0.56971 -0.56727 -0.53868 -0.52182 -0.50028 -0.47161 -0.45810 -0.45185 -0.44482 -0.42507 -0.41590 -0.40620 -0.39994 -0.37067 -0.36727 -0.35573 -0.35373 -0.35141 -0.32917 -0.31721 -0.30982 -0.30731 -0.29629 -0.28539 -0.28378 -0.23891 -0.20484 -0.19792 -0.17182 -0.16018 -0.02598 -0.01988 0.01169 0.03782 0.05767 0.07282 0.08248 0.08957 0.09153 0.09744 0.10171 0.10460 0.11227 0.12785 0.13896 0.15062 0.15491 0.15596 0.16278 0.16558 0.17125 0.17667 0.18138 0.19321 0.19698 0.20352 0.20544 0.21624 0.21936 0.24081 0.25127 0.25349 0.26345 0.26895 0.27829 0.28391 0.30310 0.30462 0.31165 0.32191 0.32747 0.33174 0.34201 0.34305 0.35310 0.36731 0.38050 0.39145 0.40295 0.40619 0.41479 0.42251 0.43059 0.43771 0.44047 0.44590 0.46077 0.47449 0.48664 0.49477 0.51665 0.52615 0.54610 0.55866 0.57278 0.58982 0.61860 0.64815 0.66980 0.68916 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0.15027 0.07815 1.17430 0.81429 0.72283 0.62355 0.88037 0.90268 0.87135 0.12887 0.16601 0.09483 1.17442 0.81423 0.77733 0.15509 0.86381 0.85993 0.82441 -0.05858 -0.06574 0.16556 1.17421 0.81424 0.73426 0.53960 0.88643 0.91172 0.87454 0.09593 0.19738 0.27260 1.17442 0.81446 0.78376 0.16337 0.83313 0.88445 0.81563 0.21522 -0.01447 0.17701 1.17454 0.81414 0.79035 0.27566 0.88957 0.84072 0.75844 0.17231 0.05998 0.18625 0.52045 0.28853 0.51474 0.27035 0.51233 0.29114 0.51270 0.28095 0.51269 0.26037 0.51229 0.27448 0.51427 0.27799 0.51413 0.27014 0.51535 0.29326 0.51323 0.29279 0.51474 0.27438 0.49572 0.19093 0.49509 0.19449 0.50875 0.25632 0.49469 0.20388 0.48407 0.16452 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 O N N N N 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 -0.260062 -0.435573 -0.462627 -0.042449 -0.632621 -0.066000 -0.404953 -0.472405 -0.391379 -0.412770 -0.379078 0.489541 -0.500899 0.153022 0.038030 0.191020 0.214914 0.196521 0.206345 0.226939 0.213234 0.207737 0.215728 0.191386 0.193980 0.210878 0.313354 0.310413 0.234927 0.301434 0.351412 0.00000 -3.68383988e+00 -2.54718605e+00 -9.09268812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3634 -6.4743 -2.3111 11.6160 -112.9661 -81.2928 -92.5034 -22.6381 -4.6895 -1.5201 -17.3787 14.2946 3.0840 -22.6381 -4.6895 -1.5201 -105.6763 -46.5146 -4.9073 6.1710 -78.5185 -27.3018 -0.2271 1.0307 -11.5346 -11.4586 -4511.7545 -777.7861 -441.3637 -293.8903 -109.7734 -148.2991 -27.5619 -35.8458 -24.5693 -846.9877 -780.5934 -232.5659 -56.7728 -28.6659 11.1495 0 -684.0217161 5.926E-9 1.243E-5 -12.9206039,10.6276999,2.2929039,-16.8308702,-3.4865527,-1.1301513 C01 [X(C10H16N4O1)] -3.6838399 -2.5471861 -0.9092688 @ -0.000001806 0.000011621 0.000018019 0.000010248 0.000011430 0.000002916 0.000001281 0.000042743 -0.000007450 -0.000005804 -0.000023162 -0.000001972 0.000025980 -0.000018184 -0.000016060 -0.000004486 -0.000017587 -0.000013367 -0.000005525 -0.000005848 -0.000008539 0.000003623 0.000006415 -0.000005992 -0.000000165 -0.000011785 -0.000002988 -0.000001199 -0.000005584 -0.000000234 -0.000004694 -0.000011462 -0.000004522 -0.000015472 -0.000014515 0.000006449 0.000007562 0.000003234 0.000010150 -0.000001344 0.000058651 0.000013423 -0.000019595 0.000018730 0.000027242 0.000008654 0.000010741 0.000003389 0.000002261 -0.000004920 -0.000006826 0.000003763 -0.000004609 -0.000012534 0.000007417 0.000002512 -0.000006806 0.000003577 0.000009139 0.000001523 -0.000004229 -0.000010422 0.000002554 -0.000004082 -0.000016501 -0.000007758 -0.000002825 -0.000000521 -0.000000575 -0.000003822 -0.000002232 0.000005621 -0.000000418 -0.000010016 -0.000011405 -0.000004591 -0.000013997 -0.000001226 -0.000002177 0.000005365 0.000007870 0.000014945 -0.000010368 0.000002083 -0.000004597 0.000005544 0.000014982 -0.000018683 -0.000004139 -0.000009334 0.000016203 -0.000000270 0.000001367 192.13319999999993 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242654 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10242.inp" -scrdir="/scratch/" chk=000242654-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 000242654 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 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000345 0.000109 0.108214 0.030428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.094039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.6195260983 182 424 182 56 56 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 31 31 31 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 0 192.13319999999993 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861266 0.000000 4.095248 2.382667 0.000000 2.352070 4.230213 2.413064 0.000000 4.695553 4.747734 2.366254 2.344498 0.000000 6.198671 1.479033 2.924542 5.192066 5.080044 0.000000 6.653305 2.531829 3.381738 5.526543 5.228277 1.559234 0.000000 7.312796 2.466517 4.387508 6.579691 6.568406 1.551229 2.555077 0.000000 6.999349 3.137650 4.479451 6.314668 6.423795 2.574972 1.546665 2.981288 0.000000 7.644267 3.101833 5.291961 7.267336 7.564338 2.581928 2.992493 1.549463 2.553800 0.000000 8.016529 3.719931 5.547986 7.502445 7.650811 3.011772 2.556429 2.555177 1.547341 1.547233 0.000000 3.656831 1.389522 1.406561 2.844852 3.662082 2.560902 3.250349 3.808912 3.963855 4.448334 4.874213 0.000000 2.407223 2.459063 2.399150 2.474944 4.140286 3.833199 4.430914 4.909442 4.835277 5.293221 5.740665 1.386690 0.000000 3.532921 3.676279 1.409874 1.317227 1.388399 4.330145 4.631022 5.794516 5.655415 6.653451 6.842693 2.429437 2.754101 0.000000 1.268622 3.795824 2.826959 1.440923 3.666941 5.049572 5.511923 6.258717 6.020344 6.725650 7.076475 2.493309 1.467827 2.384271 0.000000 6.438340 2.115411 2.727128 5.114751 4.601832 1.113253 2.189238 2.157308 3.520260 3.509286 3.971222 2.830056 4.195317 4.080916 5.224071 0.000000 6.093908 2.756851 2.808934 4.774886 4.379477 2.200800 1.107001 3.516967 2.187820 3.997463 3.514670 2.971895 4.086098 3.864095 4.937757 2.569763 0.000000 7.659613 3.456347 4.099533 6.344775 5.684338 2.175519 1.109860 2.828512 2.183793 3.397474 2.833032 4.198972 5.454965 5.316439 6.479776 2.432863 1.783632 0.000000 8.256066 3.403372 4.987277 7.309170 6.975581 2.164376 2.819069 1.107349 3.381155 2.173343 2.822240 4.656738 5.860770 6.387278 7.145006 2.401254 3.830033 2.639774 0.000000 7.272684 2.654794 4.600374 6.671646 6.784391 2.185396 3.513681 1.106785 3.988799 2.202386 3.521516 3.943674 4.934552 5.962708 6.276170 2.509512 4.356978 3.831849 1.780040 0.000000 6.170779 2.860624 4.269653 5.787679 6.283975 2.861386 2.180725 3.397290 1.108652 2.840788 2.185407 3.513491 4.115642 5.340627 5.304932 3.888779 2.497362 3.095555 4.067022 4.228930 0.000000 7.599620 4.132972 5.125734 6.838484 6.813280 3.527963 2.182574 3.985509 1.106325 3.514376 2.191541 4.779203 5.596993 6.172290 6.647335 4.346625 2.517534 2.501456 4.206456 5.035401 1.774792 0.000000 8.598420 4.083504 6.304176 8.295103 8.573779 3.526903 3.988062 2.180131 3.515501 1.106268 2.194021 5.456270 6.266223 7.679796 7.716712 4.317817 5.037657 4.209419 2.479084 2.532842 3.855949 4.358628 0.000000 6.956595 2.858658 5.191939 6.896559 7.536319 2.903808 3.438257 2.202830 2.853326 1.110563 2.181125 4.114277 4.702498 6.472666 6.162503 3.914384 4.268798 4.107571 3.101419 2.532860 2.692152 3.857051 1.769451 0.000000 8.914777 4.437991 6.077447 8.187265 8.047268 3.414794 2.833005 2.835303 2.181362 2.178759 1.109884 5.600796 6.604999 7.393199 7.904276 4.167244 3.839315 2.657698 2.650691 3.846567 3.096673 2.503508 2.494663 3.090847 0.000000 8.439439 4.500403 6.391107 8.165089 8.505029 4.018658 3.516022 3.515526 2.191141 2.190624 1.106427 5.595715 6.277106 7.626780 7.612373 5.029360 4.354844 3.841254 3.831966 4.365829 2.507470 2.534050 2.544687 2.487695 1.779523 0.000000 4.962638 1.019419 3.284423 4.803393 5.639587 2.146163 3.135153 2.555653 3.295615 2.770023 3.597161 2.044377 2.623244 4.466962 4.080533 2.946369 3.509725 4.081534 3.635420 2.594797 2.834023 4.347124 3.670239 2.201829 4.463513 4.197370 0.000000 5.106104 2.568043 1.019757 3.314302 2.558258 2.572128 3.030157 4.027327 4.373867 5.125334 5.356893 2.107520 3.320298 2.119350 3.839347 2.058096 2.557237 3.512898 4.428358 4.296478 4.419759 4.999401 6.087513 5.236861 5.714070 6.307195 3.573787 0.000000 2.669995 2.741255 3.400560 3.458200 5.232896 4.197822 4.837843 5.000352 4.942664 5.118976 5.660438 2.158416 1.092923 3.846200 2.200433 4.748503 4.668701 5.909317 6.044452 4.959134 4.088921 5.751074 6.014093 4.338255 6.627156 6.043252 2.475149 4.244268 0.000000 5.603197 4.864289 2.603270 3.271665 1.016584 4.891963 4.913643 6.363958 6.226693 7.432654 7.431490 4.000684 4.742761 2.125260 4.500944 4.297415 4.080548 5.184944 6.618071 6.664053 6.261549 6.548929 8.416087 7.553386 7.694610 8.342928 5.833193 2.400488 5.822404 0.000000 4.760238 5.647403 3.274801 2.498678 1.017385 6.071467 6.188092 7.561082 7.323202 8.524849 8.594483 4.465394 4.708034 2.045554 3.935001 5.612855 5.291714 6.656691 7.989608 7.750797 7.119257 7.664345 9.544703 8.443760 9.016682 9.413290 6.489920 3.566283 5.781260 1.757205 0.000000 C10H16N4O 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 0 192.13319999999993 AuxInfo=1/0/N:11,9,10,7,8,13,6,12,15,14,5,2,3,4,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,14.2,15.1/rA:31O1NNN2NCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s12;s3s4s5;s1s4s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s3;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1734094 0.3041734 0.2723452 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= 7503 NPrTT= 38038 LenC2= 6881 LenP2D= 23047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.86D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -683.615310013826 -682.627336985556 0.987973028270 -683.627084458274 -0.999747472718 -684.004236412851 -0.377151954577 -684.016456665475 -0.012220252624 -684.019102282272 -0.002645616798 -684.020983673533 -0.001881391261 -684.021534864010 -0.000551190476 -684.021713536170 -0.000178672160 -684.021735927537 -0.000022391367 -684.021739648047 -0.000003720510 -684.021693389938 0.000046258109 -684.021693741971 -0.000000352033 -684.021693724299 0.000000017672 -684.021693925648 -0.000000201350 -684.021693982567 -0.000000056918 -684.021693983424 -0.000000000857 -684.021693983497 -0.000000000073 -684.021693983534 -0.000000000037 -684.021693983571 -0.000000000037 -684.021693984 20 6.806968462009e+02 -3.594425143453e+03 1.229087077170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.96D+02 1.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.24D+02 1.91D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 4.61D-01 6.89D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.72D-04 1.13D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.96D-08 1.34D-05. 8 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 2.19D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 6.82D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.055 10.508 148.072 -10.754 -3.491 93.682 301.645 64.981 307.407 -35.005 -20.930 148.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.400S 2018-01-16T23:01:37.000+01:00 -18.69028 -14.06046 -14.03290 -14.02617 -13.96709 -10.01946 -9.99865 -9.96788 -9.96471 -9.92016 -9.91460 -9.91435 -9.90766 -9.90705 -9.88356 -0.94116 -0.89496 -0.88062 -0.83146 -0.79603 -0.76704 -0.70763 -0.69186 -0.67039 -0.60871 -0.58590 -0.56971 -0.56727 -0.53868 -0.52181 -0.50028 -0.47161 -0.45810 -0.45185 -0.44482 -0.42507 -0.41590 -0.40619 -0.39995 -0.37067 -0.36727 -0.35573 -0.35372 -0.35140 -0.32917 -0.31721 -0.30982 -0.30731 -0.29629 -0.28539 -0.28378 -0.23891 -0.20485 -0.19792 -0.17182 -0.16018 -0.02597 -0.01989 0.01168 0.03781 0.05767 0.07283 0.08249 0.08959 0.09154 0.09744 0.10171 0.10459 0.11228 0.12786 0.13896 0.15062 0.15490 0.15596 0.16278 0.16556 0.17125 0.17667 0.18137 0.19321 0.19699 0.20350 0.20544 0.21625 0.21936 0.24078 0.25119 0.25349 0.26338 0.26890 0.27828 0.28390 0.30309 0.30458 0.31163 0.32182 0.32753 0.33173 0.34202 0.34305 0.35310 0.36730 0.38050 0.39140 0.40295 0.40619 0.41480 0.42251 0.43058 0.43769 0.44047 0.44590 0.46079 0.47448 0.48663 0.49477 0.51663 0.52616 0.54608 0.55867 0.57275 0.58980 0.61861 0.64815 0.66980 0.68920 0.70324 0.71278 0.72484 0.76191 0.77715 0.80506 0.81004 0.82150 0.83413 0.85184 0.86073 0.89122 0.90426 0.92074 0.92818 0.94558 0.95476 0.99114 0.99813 1.01874 1.03791 1.05337 1.07884 1.08741 1.09834 1.11284 1.11629 1.13963 1.16938 1.19366 1.19818 1.24033 1.27259 1.30859 1.33095 1.35958 1.41168 1.44178 1.46911 1.55682 1.75177 22.32750 22.43072 22.44669 22.52832 22.57149 22.58682 22.63300 22.65104 22.66322 22.70529 31.42934 31.47932 31.53996 31.55417 41.61160 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 O N N N N 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 -0.260073 -0.435704 -0.462542 -0.042303 -0.632579 -0.066216 -0.404735 -0.472147 -0.391029 -0.412496 -0.379273 0.489630 -0.500995 0.152762 0.038040 0.191054 0.214880 0.196411 0.206244 0.226871 0.213099 0.207676 0.215672 0.191277 0.193970 0.210878 0.313369 0.310426 0.234984 0.301434 0.351414 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 O N N N N C C C C C C C C C C -0.260073 -0.122335 -0.152116 -0.042303 0.020268 0.124837 0.006556 -0.039032 0.029746 -0.005547 0.025576 0.489630 -0.266010 0.152762 0.038040 0.00000 3.63846078e+00 2.70740903e+00 -5.63128657e-01 1.81054925e+02 1.05079022e+01 1.48072274e+02 -1.07536829e+01 -3.49100711e+00 9.36822751e+01 -17.4599 -10.2195 -0.0009 -0.0008 -0.0005 9.9379 19.0060 43.1328 80.2360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0068 42.9081 80.1453 113.5905 135.6307 171.0593 182.1816 196.3037 202.1100 251.0710 313.3621 333.4906 354.7067 403.5449 423.2423 445.9865 474.0303 485.8410 500.1941 529.9505 542.7653 578.0081 609.7435 636.3753 678.8792 685.6757 723.8678 767.6780 794.1717 814.1404 825.0475 858.3003 869.6584 874.1902 918.9858 948.9992 989.4187 1007.2921 1024.7549 1046.8377 1059.7281 1087.3643 1103.9001 1117.9203 1146.3158 1160.2651 1218.5699 1231.8957 1248.5825 1260.4881 1275.2326 1298.4764 1306.2808 1319.6774 1331.5123 1337.1502 1355.3471 1358.1317 1362.1045 1415.3452 1418.4545 1452.5514 1457.4185 1463.2367 1469.6020 1474.4784 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