Gaussian 09 GINC-KIMIK2069 CBGUSER 000020284 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10992.inp" -scrdir="/scratch/" chk=000020284.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000020284 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 12 5 13 14 6 15 16 8 17 18 7 19 20 7 21 22 23 24 9 25 26 10 27 28 11 29 30 31 32 33 1.5348 1.5345 1.5276 1.0989 1.5269 1.0973 1.094 1.527 1.0966 1.0976 1.526 1.0973 1.0973 1.5254 1.0959 1.0971 1.5255 1.097 1.0959 1.0958 1.097 1.5296 1.0941 1.0966 1.5284 1.0969 1.0971 1.5203 1.0963 1.0962 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 5 5 13 1 1 1 6 6 15 1 1 1 8 8 17 2 2 2 7 7 19 3 3 3 7 7 21 5 5 5 6 6 23 4 4 4 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 110.853 110.6756 108.244 110.6818 107.7924 108.4852 111.6588 110.1085 111.4265 109.3351 106.9541 107.2029 111.6704 109.9792 109.889 109.1879 109.159 106.8289 111.246 110.238 109.4178 109.8261 109.1939 106.8097 111.6549 109.6643 109.4446 109.6091 109.4267 106.9241 111.6487 109.4138 109.6349 109.448 109.6459 106.9329 111.5767 109.6824 109.4218 109.6762 109.419 106.9519 111.0776 111.0089 110.0307 107.42 109.6778 107.5252 111.3395 109.6502 109.5502 109.5951 109.4879 107.1224 111.4937 109.9242 109.849 109.0253 109.2306 107.215 110.989 110.2639 111.0109 108.079 108.3132 108.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 3 3 3 4 4 4 12 12 12 2 2 2 4 4 4 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 9 25 26 9 25 26 9 25 26 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 54.6163 -67.0359 174.1471 177.8258 56.1737 -62.6433 -63.409 174.9389 56.1219 -54.6157 -175.9997 66.6699 -177.8217 60.7943 -56.5361 63.684 -57.7 -175.0305 61.5537 -60.532 -177.7112 -175.1377 62.7766 -54.4026 -57.0652 -179.1509 63.6699 -54.7901 -176.4804 66.5199 67.3079 -54.3824 -171.3821 -176.9294 61.3803 -55.6194 54.7834 -66.5285 176.496 176.6248 55.3129 -61.6627 -66.9246 171.7636 54.788 178.6983 -61.8491 57.0553 -58.9776 60.4751 179.3794 57.8316 177.2842 -63.8114 54.4711 176.2067 -66.7627 176.1933 -62.0711 54.9596 -66.8492 54.8864 171.917 -54.4606 -176.1998 66.7748 66.8315 -54.9078 -171.9331 -176.1668 62.0939 -54.9314 178.6313 -59.9142 57.379 57.056 178.5105 -64.1963 -59.5197 61.9348 179.228 -178.6301 -57.6064 60.1383 59.8833 -179.093 -61.3483 -57.3414 63.6822 -178.573 -60.1791 -179.9116 60.3423 178.2741 58.5417 -61.2045 61.4119 -58.3206 -178.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5665 LenP2D= 19011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00377 0.00393 0.00436 0.00497 0.00543 0.00586 0.00650 0.01887 0.01954 0.03454 0.03496 0.03544 0.03584 0.03683 0.03709 0.03909 0.04194 0.04673 0.04813 0.04826 0.04833 0.04874 0.04887 0.04921 0.04970 0.05540 0.05545 0.05628 0.05651 0.06054 0.06563 0.08085 0.08135 0.08169 0.08264 0.08295 0.08386 0.08436 0.08457 0.08484 0.08690 0.08820 0.12058 0.12159 0.12265 0.12286 0.12326 0.12519 0.14473 0.15985 0.16000 0.16010 0.16230 0.18075 0.20869 0.21856 0.21948 0.22336 0.23670 0.27736 0.28241 0.28628 0.28956 0.29555 0.29591 0.29658 0.29750 0.30187 0.30792 0.32351 0.33457 0.33824 0.33960 0.33987 0.33998 0.34008 0.34016 0.34019 0.34027 0.34039 0.34052 0.34084 0.34106 0.34114 0.34141 0.34147 0.34215 0.34278 0.34286 0.34319 0.34380 0.34928 RFO step: Lambda=-7.27870014D-07. 1 2 3 0.00281778 0.00000398 0.00000000 0.00000237 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D94 D95 D96 D97 D98 D99 2.93262 2.93309 2.92898 2.10519 2.92469 2.10070 2.09227 2.92298 2.09498 2.10010 2.92138 2.10014 2.09936 2.92317 2.09336 2.09784 2.92381 2.09778 2.09336 2.09313 2.09778 2.92024 2.09547 2.09914 2.92080 2.09858 2.09840 2.91767 2.09630 2.09645 2.09123 2.08939 2.09102 1.91839 1.96615 1.87905 1.93496 1.87862 1.88340 1.95740 1.89456 1.92550 1.90682 1.91389 1.86307 1.96167 1.91405 1.89695 1.92187 1.90493 1.86147 2.00520 1.90174 1.89505 1.90802 1.89482 1.85296 1.94595 1.92063 1.90388 1.92474 1.90324 1.86335 1.94094 1.90602 1.92308 1.90315 1.92482 1.86403 1.93628 1.92506 1.90496 1.92604 1.90477 1.86514 1.97224 1.91935 1.90572 1.90170 1.90617 1.85495 1.97893 1.90759 1.90828 1.90561 1.90645 1.85272 1.97278 1.90508 1.90423 1.91212 1.91214 1.85366 1.93640 1.94746 1.93688 1.88139 1.87723 1.88167 0.95083 -1.15762 3.08981 3.11805 1.00959 -1.02616 -1.09072 3.08401 1.04826 -0.95488 -3.09883 1.15554 -3.14009 0.99915 -1.02967 1.08693 -1.05701 -3.08583 1.13324 -1.01404 -3.02499 -2.99189 1.14401 -0.86694 -0.93865 -3.08593 1.18631 -0.96898 -3.11045 1.13397 1.13238 -1.00909 -3.04786 -3.11452 1.02719 -1.01157 0.97147 -1.12960 3.11133 3.11101 1.00994 -1.03232 -1.13436 3.04775 1.00549 3.05763 -1.09640 0.93256 -1.08164 1.04751 3.07647 0.93255 3.06170 -1.19252 0.96143 3.10102 -1.13804 3.10055 -1.04305 1.00107 -1.14190 0.99769 3.04181 -0.96020 -3.09923 1.13938 1.14257 -0.99646 -3.04103 -3.09905 1.04511 -0.99947 -3.13898 -1.00874 1.01238 1.00517 3.13541 -1.12666 -1.01416 1.11608 3.13720 3.13490 -1.01570 1.00291 1.00356 3.13614 -1.12844 -1.01544 1.11715 3.13575 -1.04185 -3.14011 1.04413 3.11269 1.01443 -1.08452 1.08571 -1.01256 -3.11150 0.00025 -0.00004 0.00013 0.00000 0.00007 -0.00004 -0.00005 0.00002 0.00003 -0.00003 0.00017 -0.00004 -0.00002 0.00010 0.00000 0.00001 0.00006 0.00003 -0.00001 0.00002 0.00001 0.00010 -0.00003 -0.00004 0.00008 0.00000 0.00000 0.00007 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00011 0.00000 -0.00007 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00013 0.00000 -0.00005 -0.00003 -0.00009 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00009 0.00002 -0.00006 -0.00007 -0.00003 0.00005 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00003 -0.00006 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00008 0.00002 0.00002 0.00006 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 0.00003 0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00009 0.00003 -0.00001 -0.00009 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00024 0.00014 -0.00055 0.00001 0.00004 -0.00003 0.00011 0.00005 0.00002 -0.00019 0.00005 0.00004 0.00000 0.00001 -0.00009 0.00002 0.00003 0.00027 0.00006 -0.00033 0.00009 -0.00019 0.00008 0.00016 -0.00018 -0.00004 -0.00003 0.00006 0.00003 0.00001 0.00007 -0.00016 0.00011 -0.00003 0.00001 0.00009 -0.00010 0.00005 -0.00007 0.00005 -0.00003 -0.00042 0.00022 0.00004 0.00008 -0.00008 0.00020 -0.00010 -0.00004 -0.00002 -0.00003 0.00010 0.00009 -0.00018 0.00008 0.00006 0.00003 -0.00008 0.00011 -0.00003 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0.00022 0.00038 0.00023 -0.00013 0.00029 -0.00052 -0.00088 -0.00046 -0.00081 -0.00116 -0.00075 -0.00032 -0.00026 -0.00021 0.00046 0.00052 0.00057 0.00021 0.00027 0.00032 -0.00097 -0.00061 -0.00077 -0.00078 -0.00043 -0.00059 -0.00115 -0.00080 -0.00096 0.00054 -0.00007 0.00025 0.00070 0.00009 0.00041 0.00057 -0.00004 0.00028 -0.00060 -0.00064 -0.00031 -0.00100 -0.00105 -0.00071 -0.00087 -0.00091 -0.00058 0.00069 0.00063 0.00060 0.00038 0.00031 0.00029 0.00047 0.00041 0.00038 -0.00058 -0.00054 -0.00029 -0.00049 -0.00044 -0.00020 -0.00046 -0.00041 -0.00017 0.00066 -0.00014 0.00026 -0.00003 0.00025 -0.00012 -0.00011 0.00003 0.00004 -0.00008 0.00050 -0.00014 -0.00005 0.00035 -0.00001 0.00002 0.00018 0.00006 -0.00004 0.00003 0.00000 0.00027 -0.00006 -0.00013 0.00024 0.00000 -0.00001 0.00017 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00015 0.00029 0.00033 -0.00021 -0.00003 -0.00022 0.00017 0.00013 0.00014 -0.00009 -0.00042 0.00007 -0.00009 -0.00033 0.00081 -0.00043 0.00018 -0.00012 0.00020 0.00059 -0.00038 0.00027 -0.00073 0.00003 0.00023 -0.00004 0.00009 -0.00009 0.00004 -0.00024 0.00039 -0.00009 -0.00036 0.00028 -0.00008 -0.00016 0.00018 0.00033 -0.00018 -0.00007 -0.00003 -0.00025 0.00043 0.00037 -0.00048 -0.00042 -0.00032 0.00042 -0.00019 0.00039 -0.00005 -0.00026 -0.00005 0.00019 0.00010 -0.00009 0.00005 -0.00007 -0.00015 0.00017 0.00032 -0.00005 0.00012 -0.00022 0.00005 -0.00024 0.00012 0.00004 -0.00020 -0.00005 -0.00014 -0.00037 0.00006 -0.00002 -0.00026 -0.00039 0.00046 0.00032 -0.00051 0.00034 0.00020 -0.00011 0.00074 0.00061 0.00467 0.00371 0.00357 0.00453 0.00357 0.00343 0.00424 0.00328 0.00314 0.00072 0.00071 0.00097 0.00093 0.00092 0.00118 0.00073 0.00071 0.00097 0.00016 -0.00038 0.00007 -0.00064 -0.00118 -0.00072 -0.00093 -0.00147 -0.00101 -0.00067 -0.00065 -0.00021 0.00046 0.00048 0.00093 0.00024 0.00027 0.00071 -0.00125 -0.00099 -0.00121 -0.00121 -0.00095 -0.00117 -0.00153 -0.00127 -0.00149 0.00074 0.00025 0.00061 0.00106 0.00057 0.00093 0.00099 0.00049 0.00086 -0.00031 -0.00049 -0.00008 -0.00077 -0.00096 -0.00054 -0.00087 -0.00105 -0.00064 0.00066 0.00057 0.00075 0.00049 0.00040 0.00058 0.00043 0.00034 0.00053 -0.00051 -0.00041 -0.00016 -0.00041 -0.00032 -0.00006 -0.00049 -0.00039 -0.00014 2.93328 2.93295 2.92924 2.10517 2.92494 2.10058 2.09216 2.92300 2.09502 2.10002 2.92188 2.10000 2.09931 2.92352 2.09335 2.09786 2.92399 2.09783 2.09333 2.09315 2.09778 2.92051 2.09541 2.09902 2.92103 2.09858 2.09839 2.91784 2.09633 2.09644 2.09122 2.08943 2.09102 1.91823 1.96645 1.87938 1.93475 1.87858 1.88317 1.95758 1.89469 1.92564 1.90673 1.91347 1.86314 1.96158 1.91372 1.89776 1.92144 1.90510 1.86135 2.00540 1.90232 1.89467 1.90829 1.89409 1.85299 1.94618 1.92059 1.90397 1.92465 1.90327 1.86311 1.94133 1.90593 1.92272 1.90343 1.92474 1.86388 1.93646 1.92539 1.90477 1.92597 1.90474 1.86489 1.97267 1.91972 1.90524 1.90128 1.90585 1.85537 1.97874 1.90798 1.90823 1.90535 1.90640 1.85291 1.97288 1.90500 1.90428 1.91205 1.91199 1.85383 1.93672 1.94741 1.93700 1.88117 1.87728 1.88143 0.95096 -1.15759 3.08961 3.11800 1.00946 -1.02653 -1.09065 3.08399 1.04800 -0.95528 -3.09837 1.15586 -3.14061 0.99948 -1.02946 1.08683 -1.05627 -3.08522 1.13791 -1.01033 -3.02142 -2.98736 1.14758 -0.86351 -0.93441 -3.08265 1.18945 -0.96826 -3.10975 1.13494 1.13331 -1.00817 -3.04668 -3.11380 1.02790 -1.01060 0.97163 -1.12998 3.11140 3.11037 1.00876 -1.03304 -1.13529 3.04628 1.00448 3.05695 -1.09705 0.93235 -1.08118 1.04800 3.07740 0.93278 3.06197 -1.19182 0.96018 3.10003 -1.13925 3.09934 -1.04399 0.99991 -1.14343 0.99642 3.04032 -0.95946 -3.09898 1.13999 1.14363 -0.99589 -3.04011 -3.09807 1.04560 -0.99861 -3.13929 -1.00923 1.01230 1.00440 3.13445 -1.12720 -1.01503 1.11503 3.13656 3.13556 -1.01512 1.00366 1.00404 3.13654 -1.12786 -1.01501 1.11749 3.13628 -1.04236 -3.14053 1.04397 3.11228 1.01411 -1.08458 1.08522 -1.01295 -3.11164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000039 0.008937 0.002818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259494e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 12 5 13 14 6 15 16 8 17 18 7 19 20 7 21 22 23 24 9 25 26 10 27 28 11 29 30 31 32 33 1.5519 1.5521 1.5499 1.114 1.5477 1.1116 1.1072 1.5468 1.1086 1.1113 1.5459 1.1113 1.1109 1.5469 1.1078 1.1101 1.5472 1.1101 1.1078 1.1076 1.1101 1.5453 1.1089 1.1108 1.5456 1.1105 1.1104 1.544 1.1093 1.1094 1.1066 1.1057 1.1065 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 5 5 13 1 1 1 6 6 15 1 1 1 8 8 17 2 2 2 7 7 19 3 3 3 7 7 21 5 5 5 6 6 23 4 4 4 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 31 31 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 109.9155 112.6523 107.6618 110.8648 107.6369 107.9106 112.151 108.5502 110.3232 109.2526 109.6578 106.7463 112.3952 109.6671 108.6871 110.115 109.1443 106.6543 114.8896 108.9614 108.5786 109.3215 108.5653 106.1666 111.4946 110.0442 109.0843 110.2795 109.0476 106.7619 111.2077 109.2067 110.1844 109.0422 110.2843 106.8013 110.9407 110.298 109.1461 110.3541 109.1352 106.8648 113.0009 109.9706 109.19 108.9593 109.2156 106.2806 113.3846 109.2971 109.3364 109.1834 109.2318 106.1532 113.032 109.1533 109.1044 109.5565 109.5574 106.2072 110.9478 111.581 110.975 107.7958 107.5575 107.8118 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D94 D95 D96 D97 D98 3 3 3 4 4 4 12 12 12 2 2 2 4 4 4 12 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 9 25 26 9 25 26 9 25 26 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 54.4787 -66.327 177.0329 178.651 57.8454 -58.7948 -62.4934 176.701 60.0608 -54.7108 -177.5498 66.2075 -179.914 57.247 -58.9957 62.2768 -60.5622 -176.8049 64.9298 -58.1003 -173.3191 -171.4228 65.547 -49.6717 -53.7805 -176.8107 67.9705 -55.5185 -178.2158 64.9717 64.8806 -57.8168 -174.6293 -178.4491 58.8536 -57.9589 55.6612 -64.7214 178.266 178.2479 57.8653 -59.1473 -64.9942 174.6232 57.6106 175.1892 -62.8191 53.4317 -61.9736 60.0181 176.2689 53.431 175.4226 -68.3266 55.0857 177.6753 -65.2051 177.6482 -59.7622 57.3573 -65.426 57.1636 174.2832 -55.0155 -177.5726 65.2818 65.4642 -57.0929 -174.2385 -177.5627 59.8801 -57.2654 -179.8504 -57.7966 58.0049 57.592 179.6458 -64.5527 -58.1072 63.9466 179.748 179.6166 -58.1951 57.4624 57.4995 179.6878 -64.6547 -58.1805 64.0078 179.6653 -59.6936 -179.9153 59.8241 178.3441 58.1224 -62.1382 62.2065 -58.0151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17429 0.81410 0.72408 0.53459 0.87324 0.86332 0.89838 -0.01424 -0.02764 0.10284 1.17425 0.81419 0.72351 0.61953 0.88827 0.88864 0.90485 0.11324 0.13728 0.21282 1.17426 0.81417 0.72332 0.62079 0.87116 0.89618 0.91016 0.07361 0.17812 0.21995 1.17426 0.81412 0.72341 0.63939 0.87600 0.89509 0.90719 0.06835 0.17478 0.21558 1.17425 0.81421 0.72328 0.61282 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0.5047 25.6607 -1.1894 -0.5730 3.6176 1.2029 -2.7254 5.3190 -0.4284 -1.1078 -1.4163 -4204.0457 -469.6589 -169.2550 -13.4993 19.4874 0.8532 8.6245 1.0839 0.7216 -756.4996 -703.7969 -110.3903 1.1565 5.2174 0.6064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551876 0.000000 1.552125 2.541335 0.000000 1.549948 2.581360 2.554425 0.000000 2.571932 1.547681 2.975098 3.958063 0.000000 2.575065 2.982011 1.546772 3.942090 2.549012 0.000000 3.013800 2.557845 2.553008 4.448449 1.546874 1.547215 0.000000 2.609433 3.185273 3.958979 1.545929 4.611274 5.178418 5.486807 0.000000 3.979670 4.624300 5.119872 2.577766 6.104456 6.489436 6.896096 1.545324 0.000000 5.190953 5.621041 6.485202 3.963396 7.044054 7.753209 8.038889 2.583205 1.545619 0.000000 6.524800 7.033198 7.691733 5.154561 8.499563 9.053503 9.416214 3.961789 2.576837 1.543966 0.000000 1.114020 2.167579 2.167466 2.169192 2.809602 2.811579 3.378519 2.793079 4.212149 5.248190 6.638978 0.000000 2.177549 1.111642 2.816154 2.795439 2.183037 3.391700 2.836545 3.524598 4.757859 5.828450 7.129161 3.082949 0.000000 2.197201 1.107182 3.508643 2.828959 2.184962 3.988568 3.513375 2.847506 4.290357 5.024569 6.496155 2.505518 1.780692 0.000000 2.190055 3.504808 1.108614 2.772778 3.984048 2.191111 3.514942 4.180959 5.151394 6.557886 7.655306 2.499522 3.824847 4.355881 0.000000 2.179325 2.817067 1.111324 2.772695 3.384270 2.180598 2.829853 4.263535 5.260946 6.697648 7.805720 3.083902 2.635585 3.830406 1.780521 0.000000 2.181017 2.803340 2.831400 1.111345 4.234816 4.255405 4.603085 2.182176 2.838836 4.272696 5.307295 3.087417 2.557248 3.147572 3.177493 2.592490 0.000000 2.175709 3.523302 2.696481 1.110932 4.740836 4.162655 4.998823 2.172020 2.759488 4.213373 5.218235 2.538093 3.769702 3.860044 2.448611 2.982760 1.776732 0.000000 3.528690 2.190364 3.981189 4.765088 1.107760 3.512487 2.192668 5.258898 6.717082 7.539576 8.997539 3.818303 2.506583 2.517307 5.032633 4.211193 4.903635 5.652582 0.000000 2.849491 2.179729 3.386777 4.283425 1.110130 2.826693 2.178545 4.753578 6.295789 7.116727 8.620098 2.632398 3.095160 2.497938 4.218290 4.066908 4.803141 4.970182 1.780122 0.000000 2.853093 3.392967 2.180497 4.268735 2.826999 1.110096 2.178747 5.327176 6.684989 7.846868 9.188706 2.635340 4.073266 4.222017 2.506107 3.094307 4.822603 4.399335 3.837458 2.651501 0.000000 3.532048 3.987910 2.191362 4.741596 3.512429 1.107760 2.193030 6.094452 7.307435 8.647398 9.877625 3.820667 4.218725 5.037123 2.528212 2.504742 4.932955 4.810578 4.358642 3.837576 1.780549 0.000000 4.019479 3.519019 3.515723 5.503961 2.192811 2.193828 1.107635 6.483955 7.930565 9.022897 10.433073 4.202695 3.846889 4.354205 4.359435 3.841252 5.706208 6.017874 2.535989 2.501572 2.502194 2.537981 0.000000 3.421635 2.836829 2.831720 4.637703 2.179803 2.179959 1.110099 5.764051 7.065418 8.269479 9.574805 4.063208 2.663483 3.839166 3.839399 2.655567 4.522111 5.229075 2.504105 3.091688 3.091730 2.503733 1.781184 0.000000 2.892248 2.882831 4.346191 2.188712 4.315189 5.407548 5.398467 1.108876 2.175109 2.804159 4.245714 3.174097 3.132502 2.254440 4.808554 4.561103 2.519636 3.094230 4.752680 4.531490 5.620366 6.382866 6.367196 5.613563 0.000000 2.809053 3.492610 4.199785 2.180078 4.699359 5.248305 5.640533 1.110819 2.179880 2.812997 4.249500 2.532619 4.116168 3.071368 4.319825 4.754555 3.096623 2.553968 5.410392 4.577819 5.161752 6.213321 6.540019 6.114273 1.775994 0.000000 4.233696 5.183762 5.163508 2.804640 6.601548 6.585808 7.225837 2.180716 1.110522 2.179500 2.800130 4.370674 5.376490 5.006930 4.955083 5.359471 3.178285 2.524985 7.339418 6.735309 6.719956 7.314462 8.252505 7.438837 3.092147 2.534160 0.000000 4.284603 4.790508 5.276463 2.806858 6.329809 6.706841 7.032684 2.181155 1.110427 2.180058 2.806203 4.767599 4.662152 4.550373 5.379411 5.180980 2.613374 3.065084 6.865570 6.700663 7.072515 7.451626 8.110505 7.026688 2.533996 3.096486 1.775513 0.000000 5.336076 5.452318 6.724574 4.252917 6.850949 7.904230 7.974740 2.812187 2.178214 1.109315 2.181983 5.459599 5.595537 4.712327 6.971209 6.885660 4.450083 4.752687 7.192565 6.968773 8.046089 8.848529 8.935453 8.160125 2.576563 3.139489 3.093493 2.532110 0.000000 5.288610 5.792988 6.630830 4.246801 7.094158 7.795156 8.137969 2.805717 2.177636 1.109393 2.182052 5.109054 6.196522 5.145727 6.644847 7.016334 4.800244 4.420776 7.637248 6.992775 7.730852 8.727362 9.056475 8.510668 3.119629 2.578274 2.535160 3.093472 1.774350 0.000000 6.716783 7.443983 7.757875 5.308761 8.892933 9.157794 9.693496 4.281686 2.842760 2.197765 1.106631 6.771227 7.588963 7.017011 7.562371 7.911471 5.535436 5.137309 9.499077 8.973094 9.246735 9.919338 10.711941 9.888422 4.807797 4.467700 2.612602 3.168559 3.108209 2.548332 0.000000 7.385522 7.794259 8.633051 6.095806 9.218551 9.939630 10.236330 4.781966 3.540496 2.205018 1.105656 7.421840 7.933669 7.145986 8.628366 8.791183 6.292648 6.214531 9.654745 9.276373 10.021674 10.808409 11.222658 10.431741 4.934017 4.938877 3.817235 3.822567 2.531044 2.530422 1.787458 0.000000 6.755351 7.181168 7.839681 5.314692 8.699664 9.252349 9.556886 4.286731 2.844148 2.198026 1.106519 7.041900 7.104467 6.704292 7.853522 7.796205 5.233879 5.428397 9.143778 8.954921 9.514373 10.027799 10.610012 9.587414 4.473000 4.816105 3.161398 2.620780 2.548179 3.108413 1.785438 1.787550 0.000000 3.2764444 0.3356946 0.3149906 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= 150 151 152 152 152 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5617 LenP2D= 18796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.386991625122 -431.495771566617 -0.108779941495 -431.749332253849 -0.253560687232 -431.749898782112 -0.000566528262 -431.751261546361 -0.001362764250 -431.751279016167 -0.000017469806 -431.751204066682 0.000074949485 -431.751204118565 -0.000000051883 -431.751204267704 -0.000000149139 -431.751204278862 -0.000000011158 -431.751204279155 -0.000000000293 -431.751204279203 -0.000000000048 -431.751204279199 0.000000000004 -431.751204279 13 4.299505522752e+02 -2.277532568666e+03 7.773608136976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43480152e-02 2.17250504e-02 -3.33421871e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000191900 -0.003617610 0.009765775 0.005541769 0.004261050 -0.005736531 0.001987890 0.001173041 -0.003228332 0.001247124 0.005398283 -0.007966203 0.002843075 0.002466557 0.002924684 0.003066167 -0.004040687 0.001373547 0.004893535 0.001671245 -0.001421582 -0.008270348 -0.009017248 0.008334543 0.000915426 0.007583988 -0.007273356 -0.001938040 -0.004891738 0.003263461 -0.006493445 0.002831504 -0.001447082 -0.000330498 0.000910742 -0.008628125 -0.001392387 -0.001757384 0.008234994 -0.007954477 0.002947582 -0.001136276 -0.003170467 -0.007012026 -0.002367576 -0.001336391 -0.000440280 0.008169216 0.000766738 -0.000086999 0.007812627 -0.001883283 -0.007590010 -0.002249120 0.001626495 0.007700469 0.002010845 0.000074962 0.000982000 -0.008010714 0.000540123 0.000250834 -0.008197285 0.006099571 -0.005368964 0.001048969 0.007759175 0.002464464 -0.001246833 0.000466957 -0.000372977 0.008192720 0.002808254 0.007193335 0.001718569 0.000727475 0.001082394 -0.007922758 -0.001953255 -0.007635794 -0.002001895 -0.000169298 -0.001203847 0.007725870 0.003070947 0.007407731 0.001684990 0.001590270 0.001442546 -0.007873772 -0.002207878 -0.006806841 -0.001786075 -0.007738315 0.003083626 -0.001010375 -0.000995969 -0.001008988 0.007243083 0.009765775 0.004769096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -431.758979191969 -431.759073925484 -0.000094733515 -431.759073858892 0.000000066592 -431.758941405432 0.000132453460 -431.758941607988 -0.000000202556 -431.758941603501 0.000000004487 -431.758941619931 -0.000000016430 -431.758941620018 -0.000000000086 -431.758941620021 -0.000000000003 -431.758941620028 -0.000000000008 -431.758941620 10 4.292154222836e+02 -2.254166623907e+03 7.661087658040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.887446 -9.883877 -9.881284 -9.881246 -9.881016 -9.881011 -9.880379 -9.879340 -9.879186 -9.878753 -9.875963 -0.745650 -0.714830 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1.019260 1.039538 1.069831 1.077276 1.087671 1.100123 1.110043 1.121057 1.129675 1.155918 1.162991 1.182451 1.187162 1.197670 1.210012 1.215663 1.231301 1.283289 1.320522 1.393848 1.435619 1.448310 1.566598 22.468303 22.536174 22.588217 22.612148 22.620961 22.655108 22.679921 22.681759 22.695323 22.701116 22.713117 15.958988 15.958899 15.958689 15.958509 15.958346 15.958179 15.957915 15.957451 15.957731 15.957827 15.957728 1.286447 1.320934 1.358683 1.393859 1.406026 1.427319 1.370478 1.389805 1.278545 1.282103 1.065237 0.858054 0.901279 0.929541 1.013936 1.013098 1.008398 1.052004 1.084572 1.116825 1.191827 1.175560 1.143375 1.193158 1.123425 1.138046 1.306483 1.165298 1.135583 1.076111 1.071574 1.355364 1.434499 0.964493 1.050292 1.074391 0.991140 0.963080 0.994937 1.044038 1.066986 1.112104 0.795736 1.170293 1.017888 1.202582 1.085155 1.006355 1.325530 0.848871 1.294851 1.196750 1.243875 1.166002 1.449174 1.318960 1.177777 1.305075 1.173930 1.247236 1.206932 1.242979 1.418217 1.475289 1.190160 1.539185 1.390994 1.293731 1.177005 1.238367 1.249465 1.471837 1.474123 1.772952 1.843113 1.310896 1.385585 1.474960 1.442166 1.716610 1.649063 1.930440 1.888364 2.437721 2.072282 2.106547 2.364362 2.496747 2.345993 2.560276 2.059283 1.988080 2.302145 2.085184 1.860125 1.754302 1.520602 1.784137 2.172818 1.887716 3.023357 3.070583 3.110896 3.051930 3.096628 3.103314 3.114662 2.986133 2.619636 3.132433 2.971897 2.925397 2.648559 2.593556 2.599012 2.592151 2.628980 2.620831 2.639788 2.641292 2.612971 2.584905 2.744051 2.679663 2.681158 2.614207 2.725008 2.646113 2.709659 2.859009 2.853156 2.927736 57.420110 57.417846 57.414938 57.411196 57.409288 57.393628 57.365819 57.382595 57.386201 57.385263 57.377964 4.292154222836D+02 PT685.400S 2017-04-26T22:44:50.000+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 28 29 30 31 32 33 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.057039 -0.476586 -0.481719 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145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.88745 -9.88388 -9.88128 -9.88125 -9.88102 -9.88101 -9.88038 -9.87934 -9.87919 -9.87875 -9.87596 -0.74565 -0.71483 -0.68396 -0.65615 -0.64546 -0.59164 -0.54226 -0.53233 -0.50737 -0.50073 -0.48197 -0.41618 -0.41143 -0.38808 -0.38073 -0.37577 -0.36628 -0.36413 -0.34993 -0.32789 -0.32183 -0.31984 -0.31372 -0.29568 -0.28775 -0.28456 -0.27697 -0.27613 -0.27257 -0.26689 -0.26040 -0.24372 -0.23909 0.08844 0.09057 0.09984 0.10286 0.11111 0.11505 0.12024 0.12652 0.12803 0.14274 0.14526 0.15650 0.15930 0.16702 0.17550 0.17832 0.18236 0.18517 0.18986 0.19606 0.19669 0.20471 0.20678 0.21312 0.21445 0.22220 0.22739 0.23006 0.23606 0.24880 0.25883 0.26054 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17435 0.81411 0.72278 0.55476 0.86032 0.85529 0.89117 -0.00735 -0.01789 0.11343 1.17430 0.81422 0.72234 0.63408 0.87684 0.88174 0.89570 0.11165 0.14249 0.19771 1.17431 0.81419 0.72209 0.63573 0.86208 0.88770 0.90194 0.07233 0.17478 0.20524 1.17431 0.81415 0.72189 0.65448 0.86305 0.88862 0.89943 0.06384 0.16563 0.19605 1.17431 0.81424 0.72243 0.62913 0.85697 0.89037 0.90394 0.06537 0.15269 0.19405 1.17431 0.81424 0.72255 0.62732 0.87484 0.87693 0.89958 0.11559 0.10785 0.18891 1.17431 0.81428 0.72387 0.62020 0.89115 0.85758 0.90145 0.14731 0.06619 0.18614 1.17430 0.81421 0.72321 0.61970 0.86039 0.89157 0.90204 0.04651 0.16851 0.18326 1.17432 0.81423 0.72447 0.61500 0.85940 0.88656 0.90331 0.04028 0.15147 0.18387 1.17431 0.81428 0.72438 0.60729 0.85336 0.88969 0.90581 0.04461 0.16100 0.18341 1.17427 0.81436 0.72500 0.68406 0.87849 0.90823 0.91172 0.15908 0.21653 0.22537 0.51543 0.29888 0.51268 0.30206 0.51695 0.27607 0.51540 0.28893 0.51294 0.29775 0.51310 0.29250 0.51368 0.29826 0.51519 0.28992 0.51344 0.29744 0.51362 0.29559 0.51522 0.29036 0.51547 0.28759 0.51338 0.29972 0.51537 0.28339 0.51340 0.30043 0.51351 0.30058 0.51356 0.29774 0.51418 0.29097 0.51422 0.29131 0.51092 0.27956 0.51144 0.27384 0.51100 0.27916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.039031 -0.451093 -0.450383 -0.441445 -0.403495 -0.402123 -0.382488 -0.383698 -0.352912 -0.358127 -0.697109 0.185690 0.185257 0.206979 0.195670 0.189310 0.194397 0.188057 0.194888 0.189123 0.190797 0.194424 0.196940 0.186901 0.201230 0.186174 0.185912 0.188696 0.194847 0.194470 0.209523 0.214717 0.209840 0.00000 1.74606045e-02 1.02832588e-02 -2.39988960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0444 0.0261 -0.0610 0.0798 -73.7683 -72.4745 -71.2292 -0.1621 0.2437 0.4509 -1.2776 0.0161 1.2614 -0.1621 0.2437 0.4509 21.3999 -2.7005 -0.8286 3.6788 0.9817 -1.8959 5.0455 -0.7646 -1.2236 -1.2854 -4419.0712 -467.4768 -172.6434 -31.1820 11.1044 -13.7968 9.0634 -1.8626 0.7965 -800.6176 -748.8164 -111.8501 1.4289 4.4607 -4.3869 0 -431.7589416 3.376E-9 5.691E-5 -0.9498606,0.0120039,0.9378567,-0.1204989,0.1812114,0.3351964 C01 [X(C11H22)] 0.0174606 0.0102833 -0.0239989 @ 0.000052964 -0.000157336 -0.000193715 -0.000015195 0.000130683 0.000149354 -0.000090849 0.000077585 0.000128672 0.000148419 -0.000073707 0.000172464 -0.000044117 0.000064154 -0.000003073 -0.000029651 0.000016520 -0.000022111 0.000090223 -0.000017716 -0.000024554 -0.000030936 0.000148174 -0.000085107 0.000009545 -0.000079270 0.000055597 0.000011053 0.000088199 -0.000058529 0.000030165 -0.000045615 0.000010055 -0.000029946 -0.000025141 0.000001750 0.000017376 0.000019869 -0.000040154 0.000076495 -0.000006060 -0.000018511 -0.000003200 -0.000016757 -0.000035937 0.000028729 -0.000063506 -0.000035544 -0.000037829 -0.000008142 -0.000041191 -0.000015270 0.000032833 -0.000023796 0.000008756 -0.000001178 -0.000010991 0.000014786 0.000032139 -0.000016050 0.000001273 -0.000053587 -0.000034099 -0.000027033 -0.000016051 0.000006846 0.000030980 -0.000034656 -0.000001404 0.000027939 0.000016394 -0.000002349 -0.000068833 -0.000027154 0.000021339 -0.000005262 -0.000084296 0.000037211 -0.000050728 0.000016742 -0.000011689 0.000006151 0.000020642 0.000007466 0.000006189 0.000015294 0.000025674 -0.000023335 -0.000020264 0.000002112 -0.000041319 0.000014807 0.000008016 -0.000025924 0.000013841 0.000014450 -0.000021613 0.000022559 0.000017799 132.1177 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000020284 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29964.inp" -scrdir="/scratch/" chk=000020284-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 000020284 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000057 0.025441 0.009057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.0835139484 154 352 154 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551876 0.000000 1.552125 2.541335 0.000000 1.549947 2.581359 2.554425 0.000000 2.571932 1.547681 2.975098 3.958062 0.000000 2.575065 2.982012 1.546772 3.942090 2.549012 0.000000 3.013799 2.557846 2.553008 4.448448 1.546874 1.547214 0.000000 2.609433 3.185272 3.958979 1.545929 4.611274 5.178418 5.486806 0.000000 3.979670 4.624300 5.119872 2.577766 6.104455 6.489436 6.896095 1.545325 0.000000 5.190953 5.621041 6.485202 3.963396 7.044054 7.753210 8.038889 2.583205 1.545619 0.000000 6.524800 7.033197 7.691733 5.154562 8.499563 9.053503 9.416213 3.961790 2.576838 1.543966 0.000000 1.114020 2.167580 2.167466 2.169191 2.809601 2.811579 3.378519 2.793079 4.212149 5.248191 6.638979 0.000000 2.177547 1.111641 2.816153 2.795438 2.183037 3.391700 2.836545 3.524598 4.757859 5.828450 7.129161 3.082949 0.000000 2.197200 1.107181 3.508643 2.828958 2.184962 3.988568 3.513374 2.847506 4.290357 5.024569 6.496155 2.505518 1.780692 0.000000 2.190055 3.504808 1.108614 2.772778 3.984048 2.191111 3.514941 4.180959 5.151394 6.557885 7.655306 2.499521 3.824846 4.355880 0.000000 2.179324 2.817066 1.111323 2.772695 3.384269 2.180598 2.829852 4.263534 5.260946 6.697647 7.805720 3.083902 2.635584 3.830406 1.780521 0.000000 2.181016 2.803340 2.831400 1.111346 4.234816 4.255405 4.603085 2.182176 2.838836 4.272696 5.307295 3.087417 2.557248 3.147572 3.177492 2.592490 0.000000 2.175710 3.523302 2.696481 1.110932 4.740836 4.162656 4.998823 2.172020 2.759488 4.213373 5.218235 2.538093 3.769702 3.860044 2.448611 2.982760 1.776732 0.000000 3.528690 2.190365 3.981190 4.765088 1.107761 3.512487 2.192669 5.258898 6.717082 7.539576 8.997539 3.818303 2.506583 2.517308 5.032634 4.211193 4.903635 5.652583 0.000000 2.849490 2.179730 3.386777 4.283424 1.110130 2.826693 2.178545 4.753577 6.295788 7.116727 8.620097 2.632397 3.095159 2.497937 4.218289 4.066908 4.803141 4.970182 1.780123 0.000000 2.853093 3.392968 2.180497 4.268735 2.826999 1.110095 2.178747 5.327176 6.684990 7.846868 9.188706 2.635340 4.073266 4.222017 2.506108 3.094307 4.822603 4.399336 3.837458 2.651501 0.000000 3.532047 3.987909 2.191361 4.741595 3.512429 1.107760 2.193029 6.094452 7.307434 8.647398 9.877624 3.820666 4.218724 5.037122 2.528212 2.504741 4.932955 4.810578 4.358642 3.837576 1.780549 0.000000 4.019479 3.519020 3.515723 5.503961 2.192812 2.193829 1.107635 6.483955 7.930565 9.022897 10.433073 4.202695 3.846889 4.354205 4.359435 3.841252 5.706208 6.017875 2.535989 2.501572 2.502194 2.537982 0.000000 3.421635 2.836829 2.831720 4.637702 2.179802 2.179959 1.110099 5.764050 7.065417 8.269479 9.574805 4.063208 2.663483 3.839166 3.839399 2.655567 4.522111 5.229075 2.504105 3.091688 3.091730 2.503733 1.781184 0.000000 2.892247 2.882831 4.346192 2.188712 4.315189 5.407548 5.398467 1.108876 2.175109 2.804159 4.245714 3.174098 3.132502 2.254439 4.808553 4.561103 2.519636 3.094231 4.752680 4.531490 5.620367 6.382866 6.367196 5.613563 0.000000 2.809053 3.492610 4.199786 2.180078 4.699358 5.248305 5.640533 1.110819 2.179880 2.812997 4.249501 2.532619 4.116167 3.071368 4.319825 4.754555 3.096623 2.553968 5.410392 4.577819 5.161752 6.213320 6.540019 6.114273 1.775994 0.000000 4.233696 5.183762 5.163508 2.804640 6.601547 6.585808 7.225837 2.180716 1.110522 2.179500 2.800130 4.370674 5.376489 5.006930 4.955083 5.359470 3.178284 2.524985 7.339419 6.735308 6.719956 7.314461 8.252505 7.438837 3.092147 2.534160 0.000000 4.284604 4.790508 5.276464 2.806859 6.329809 6.706842 7.032684 2.181156 1.110427 2.180057 2.806203 4.767600 4.662153 4.550374 5.379412 5.180980 2.613375 3.065085 6.865570 6.700663 7.072516 7.451626 8.110505 7.026688 2.533997 3.096487 1.775513 0.000000 5.336076 5.452318 6.724574 4.252917 6.850949 7.904231 7.974739 2.812187 2.178214 1.109316 2.181983 5.459600 5.595537 4.712327 6.971209 6.885660 4.450083 4.752687 7.192565 6.968772 8.046089 8.848528 8.935453 8.160124 2.576563 3.139489 3.093493 2.532109 0.000000 5.288610 5.792988 6.630831 4.246801 7.094158 7.795157 8.137969 2.805718 2.177637 1.109393 2.182052 5.109054 6.196522 5.145728 6.644847 7.016334 4.800244 4.420776 7.637249 6.992775 7.730852 8.727362 9.056475 8.510668 3.119629 2.578274 2.535161 3.093472 1.774351 0.000000 6.716783 7.443983 7.757875 5.308761 8.892932 9.157794 9.693495 4.281686 2.842760 2.197764 1.106631 6.771227 7.588962 7.017011 7.562370 7.911471 5.535436 5.137308 9.499078 8.973093 9.246735 9.919338 10.711941 9.888421 4.807797 4.467700 2.612601 3.168559 3.108210 2.548332 0.000000 7.385522 7.794259 8.633052 6.095806 9.218551 9.939631 10.236330 4.781967 3.540496 2.205018 1.105656 7.421841 7.933669 7.145986 8.628366 8.791184 6.292649 6.214531 9.654746 9.276373 10.021674 10.808409 11.222659 10.431741 4.934018 4.938878 3.817235 3.822566 2.531045 2.530422 1.787458 0.000000 6.755350 7.181167 7.839681 5.314692 8.699663 9.252349 9.556885 4.286731 2.844148 2.198025 1.106518 7.041900 7.104466 6.704292 7.853521 7.796205 5.233878 5.428396 9.143778 8.954920 9.514373 10.027799 10.610012 9.587413 4.473000 4.816104 3.161397 2.620780 2.548179 3.108413 1.785439 1.787549 0.000000 C11H22 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,10,9,7,8,5,6,4,2,3,1/E:(6,7)(9,10)/rA:33CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2764450 0.3356946 0.3149907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29700 LenC2= 5617 LenP2D= 18796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -431.424910904887 -431.523349118620 -0.098438213733 -431.757337794862 -0.233988676242 -431.757714697733 -0.000376902870 -431.759052409952 -0.001337712219 -431.759068984393 -0.000016574442 -431.758943327644 0.000125656749 -431.758943397650 -0.000000070006 -431.758943566500 -0.000000168850 -431.758943581502 -0.000000015003 -431.758943581898 -0.000000000396 -431.758943581981 -0.000000000082 -431.758943582 12 4.292154174600e+02 -2.254166643506e+03 7.661087685160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 939524096 MDV= 868204141 LenX= 868204141 LenY= 868179984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099468. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.84D-15 1.00D-09 XBig12= 9.64D+01 2.46D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.84D-15 1.00D-09 XBig12= 3.11D+00 3.27D-01. 99 vectors produced by pass 2 Test12= 4.84D-15 1.00D-09 XBig12= 7.54D-03 9.72D-03. 99 vectors produced by pass 3 Test12= 4.84D-15 1.00D-09 XBig12= 7.34D-07 8.63D-05. 32 vectors produced by pass 4 Test12= 4.84D-15 1.00D-09 XBig12= 1.95D-11 3.87D-07. 3 vectors produced by pass 5 Test12= 4.84D-15 1.00D-09 XBig12= 9.35D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 431 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.664 0.086 107.938 -0.539 -0.374 97.969 178.010 0.154 173.822 0.176 0.229 175.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.900S 2017-04-26T22:50:39.000+02:00 -9.88745 -9.88388 -9.88128 -9.88125 -9.88102 -9.88101 -9.88038 -9.87934 -9.87919 -9.87875 -9.87596 -0.74565 -0.71483 -0.68396 -0.65615 -0.64546 -0.59164 -0.54226 -0.53233 -0.50737 -0.50073 -0.48197 -0.41618 -0.41143 -0.38808 -0.38073 -0.37577 -0.36628 -0.36413 -0.34993 -0.32789 -0.32183 -0.31984 -0.31372 -0.29568 -0.28775 -0.28456 -0.27697 -0.27613 -0.27257 -0.26689 -0.26040 -0.24372 -0.23909 0.08844 0.09057 0.09984 0.10286 0.11111 0.11505 0.12024 0.12652 0.12803 0.14274 0.14526 0.15650 0.15930 0.16702 0.17550 0.17832 0.18236 0.18517 0.18986 0.19606 0.19669 0.20471 0.20678 0.21312 0.21445 0.22220 0.22739 0.23006 0.23606 0.24880 0.25883 0.26054 0.26551 0.27796 0.28274 0.30288 0.30729 0.31523 0.31799 0.31960 0.33009 0.34669 0.36027 0.36521 0.37406 0.37688 0.38620 0.39186 0.40872 0.42003 0.44274 0.45082 0.46934 0.48539 0.48617 0.50358 0.50730 0.53405 0.53646 0.54167 0.54986 0.61031 0.61731 0.71389 0.74413 0.77669 0.79924 0.84808 0.86857 0.92108 0.94770 0.96321 0.96574 0.99094 0.99566 1.00262 1.01926 1.03954 1.06983 1.07728 1.08767 1.10012 1.11004 1.12106 1.12968 1.15592 1.16299 1.18245 1.18716 1.19767 1.21001 1.21566 1.23130 1.28329 1.32052 1.39385 1.43562 1.44831 1.56660 22.46830 22.53617 22.58822 22.61215 22.62096 22.65511 22.67992 22.68176 22.69532 22.70112 22.71312 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.039016 -0.451090 -0.450362 -0.441456 -0.403481 -0.402101 -0.382530 -0.383695 -0.352908 -0.358131 -0.697101 0.185695 0.185257 0.206981 0.195668 0.189304 0.194398 0.188060 0.194886 0.189118 0.190793 0.194420 0.196947 0.186910 0.201231 0.186173 0.185912 0.188696 0.194847 0.194468 0.209521 0.214716 0.209837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.224711 -0.058852 -0.065390 -0.058997 -0.019477 -0.016888 0.001327 0.003709 0.021700 0.031185 -0.063027 0.00000 1.75551990e-02 1.05423500e-02 -2.38277359e-02 1.43664302e+02 8.63760773e-02 1.07937967e+02 -5.38969544e-01 -3.73762118e-01 9.79690445e+01 -6.5732 -0.0007 -0.0004 -0.0002 17.9361 31.3548 47.0605 52.1098 75.0552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9360 51.0312 74.4020 109.6401 123.5565 158.8095 200.3868 222.5769 232.2122 252.1730 318.6890 347.1341 410.8582 437.3288 450.2452 476.3245 549.9101 722.8645 743.4214 775.5373 784.0073 821.4816 842.9675 874.3679 889.4034 893.2158 912.0963 950.9804 959.7338 1006.7097 1031.6713 1049.9675 1054.9402 1058.7320 1070.1085 1082.6621 1104.6936 1113.6213 1119.5165 1161.7313 1186.0322 1199.3467 1234.3998 1244.9908 1254.1706 1258.2701 1270.5388 1282.0086 1288.6731 1291.2736 1310.5125 1314.3676 1333.7975 1336.9625 1339.4026 1341.3689 1350.8473 1355.9057 1360.7964 1389.5140 1454.9728 1460.8678 1462.2661 1463.0778 1464.1314 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