Gaussian 09 GINC-KIMIK2031 CBGUSER 000238852 EM64L-G09RevD.01 11-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 255.59629999999987 0 1 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22061.inp" -scrdir="/scratch/" chk=000238852.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 000238852 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 18 17 8 11 13 30 8 14 15 15 16 14 18 17 18 9 19 10 20 21 12 22 23 12 13 24 25 26 27 28 16 29 17 31 1.7031 1.4455 1.4555 1.4291 0.9787 1.4795 1.3988 1.4339 1.3373 1.4046 1.3696 1.3546 1.3494 1.3829 1.5353 1.1199 1.5323 1.1087 1.1081 1.5333 1.1077 1.1081 1.5317 1.5408 1.114 1.106 1.1084 1.1112 1.1014 1.4521 1.0853 1.4117 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 8 8 14 15 14 17 2 2 2 4 4 9 8 8 8 10 10 20 9 9 9 12 12 22 2 2 2 12 12 13 10 10 10 11 11 25 3 3 3 11 11 27 4 4 6 4 4 5 5 5 14 1 1 7 6 6 7 2 3 4 4 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 30 14 15 15 16 18 18 4 9 19 9 19 19 10 20 21 20 21 21 12 22 23 22 23 23 12 13 24 13 24 24 11 25 26 25 26 26 11 27 28 27 28 28 6 16 16 5 29 29 14 17 17 7 16 16 7 31 31 113.9128 110.5822 126.2781 127.3895 106.2475 106.0339 113.8524 118.9041 101.6594 111.2873 109.0726 111.4257 109.762 113.0315 109.6505 110.5753 109.9588 109.9477 110.8623 105.7932 110.4299 109.7824 110.3688 110.073 110.4009 105.6836 110.395 101.9522 107.891 114.0651 111.5917 110.3839 110.306 110.4062 109.6019 110.0717 110.1665 106.2099 109.2178 103.5578 110.8081 110.5055 113.1286 109.2022 130.1517 105.5956 124.2437 112.3631 120.7509 126.8799 109.7474 134.324 115.9285 118.626 120.8552 120.5188 126.5514 117.6589 115.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 2 2 2 4 4 4 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 4 4 6 6 5 5 14 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 14 14 14 14 16 16 16 16 8 8 8 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 9 19 12 13 24 11 27 28 2 9 19 2 9 19 6 16 6 16 5 29 5 29 4 29 14 17 4 16 7 31 1 16 6 31 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 5 17 5 17 1 7 1 7 -176.8245 -58.0932 67.286 57.8601 179.42 -64.3195 74.6986 -167.5482 -50.5745 -138.5446 102.823 -23.1616 37.6361 -80.9963 153.019 -3.159 177.9202 -179.9989 1.0803 -177.8795 1.2839 -1.0859 178.0776 0.5773 -178.5239 0.138 -179.9387 -179.1458 -0.4033 0.3337 -179.7177 179.8753 -0.0465 -0.1204 179.9301 55.2776 -66.1207 177.4171 167.9765 46.5783 -69.884 -67.8639 170.7379 54.2756 -54.5435 -176.0907 67.8067 67.2315 -54.3157 -170.4183 -176.1422 62.3106 -53.792 55.1739 177.051 -66.2915 176.549 -61.5739 55.0836 -67.1575 54.7197 171.3772 -55.4607 -177.5354 65.6688 -169.5411 68.3842 -48.4116 64.5149 -57.5598 -174.3556 155.2625 41.97 -80.8217 -85.7475 160.96 38.1683 40.8282 -72.4643 164.744 -0.7912 179.2699 -179.7933 0.2678 0.1368 -179.9431 -179.9435 -0.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9591 NPrTT= 48621 LenC2= 8347 LenP2D= 27281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.52D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00169 0.00562 0.00584 0.01073 0.01129 0.01203 0.01682 0.01688 0.01737 0.02015 0.02108 0.02174 0.02606 0.02792 0.03978 0.04120 0.04157 0.04481 0.04532 0.04757 0.04923 0.04956 0.05070 0.05126 0.05575 0.05810 0.06023 0.07604 0.07690 0.07795 0.07971 0.08051 0.08443 0.09669 0.11465 0.11741 0.13111 0.14177 0.14780 0.15254 0.15992 0.16494 0.18397 0.19929 0.20435 0.20813 0.22706 0.23630 0.24463 0.24963 0.25066 0.25164 0.25554 0.27224 0.27960 0.28429 0.28685 0.29252 0.29378 0.31656 0.32186 0.32534 0.32747 0.32788 0.32804 0.32820 0.32868 0.33026 0.33329 0.33625 0.34438 0.35318 0.35663 0.36608 0.37829 0.39004 0.42332 0.42633 0.43331 0.46548 0.47137 0.49882 0.51682 0.52377 0.54471 0.55530 RFO step: Lambda=-4.68225868D-07. 1 2 3 0.00153826 0.00000234 0.00000000 0.00000194 0.00000123 0.00000123 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 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 3.42024 2.77594 2.81106 2.77369 1.87010 2.76955 2.63543 2.65476 2.54180 2.65530 2.56372 2.57687 2.53956 2.59731 2.91353 2.09950 2.92330 2.09168 2.08897 2.92509 2.08737 2.09587 2.91320 2.90972 2.10257 2.09105 2.09578 2.08052 2.09730 2.72131 2.05355 2.66826 2.06436 1.95005 1.91205 2.19774 2.22873 1.85667 1.81779 1.96576 2.07216 1.84293 1.93569 1.92735 1.96851 1.86213 1.92452 1.91309 1.89993 1.90564 1.92300 1.93765 1.88390 1.93411 1.91950 1.90926 1.92813 1.90813 1.86327 1.93111 1.82370 1.89508 1.99443 1.90489 1.91141 1.92834 1.91817 1.91920 1.90524 1.90481 1.88751 1.94373 1.83991 1.95684 1.91522 1.90886 1.89757 2.23904 1.83677 2.20734 1.98299 2.12151 2.17817 1.93051 2.35834 1.99434 2.06155 2.10357 2.11807 2.20869 2.04510 2.02940 3.08393 -1.06152 1.07730 1.03841 -3.09032 -1.05175 1.36843 -2.83872 -0.77691 -2.29559 1.87103 -0.24454 0.83480 -1.28177 2.88585 -0.00913 3.14116 -3.14149 0.00881 -3.13833 -0.02974 -0.00619 3.10239 0.00053 -3.10681 0.00529 -3.13741 -3.13670 -0.00555 0.00723 -3.13365 3.13763 -0.00287 -0.00337 3.13751 1.00437 -1.10009 3.13040 3.06737 0.96291 -1.08979 -1.13610 3.04263 0.98993 -0.94449 -3.08144 1.16058 1.14590 -0.99105 -3.03222 -3.05122 1.09501 -0.94615 0.93399 3.03755 -1.16972 3.06591 -1.11371 0.96220 -1.17175 0.93181 3.00773 -0.96548 -3.07676 1.14680 -3.01789 1.15402 -0.90561 1.11878 -0.99249 -3.05212 3.13011 1.09964 -0.98049 -1.04011 -3.07058 1.13248 1.10287 -0.92761 -3.00773 -0.00901 3.13344 3.14107 0.00034 0.00640 -3.13631 -3.13633 0.00414 0.00010 -0.00002 -0.00006 0.00018 -0.00005 0.00001 0.00008 -0.00001 -0.00002 -0.00003 -0.00006 0.00001 -0.00013 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00008 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00006 0.00005 0.00001 0.00005 0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00008 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00007 -0.00005 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00006 0.00003 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00090 -0.00021 -0.00015 0.00040 -0.00005 0.00001 0.00018 -0.00022 0.00014 0.00007 -0.00007 0.00018 -0.00021 -0.00008 0.00016 0.00002 0.00017 -0.00005 0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00019 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0.00026 0.00038 0.00044 0.00035 0.00016 0.00052 0.00036 0.00015 0.00051 0.00034 0.00011 0.00047 0.00030 -0.00070 -0.00074 -0.00076 -0.00133 -0.00137 -0.00139 -0.00080 -0.00084 -0.00085 -0.00089 -0.00017 -0.00067 -0.00075 -0.00003 -0.00053 -0.00072 0.00001 -0.00050 0.00016 0.00010 -0.00012 -0.00018 -0.00029 0.00035 -0.00022 0.00042 -0.00007 0.00002 -0.00008 0.00025 -0.00003 -0.00002 0.00009 0.00005 -0.00009 -0.00009 -0.00008 -0.00007 -0.00013 -0.00005 -0.00015 0.00001 -0.00013 0.00004 0.00000 0.00011 0.00006 0.00001 -0.00012 -0.00018 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00005 0.00001 0.00008 0.00001 0.00022 -0.00012 -0.00021 0.00010 0.00010 0.00025 0.00010 0.00011 0.00029 -0.00023 0.00002 0.00005 -0.00021 0.00009 -0.00018 0.00008 0.00034 0.00002 -0.00015 -0.00011 0.00030 -0.00017 0.00001 -0.00006 0.00005 -0.00014 -0.00025 0.00009 0.00015 0.00009 -0.00016 0.00009 -0.00008 -0.00010 0.00004 0.00033 -0.00006 -0.00014 0.00009 -0.00016 -0.00011 0.00004 0.00008 0.00006 0.00009 -0.00005 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0.00024 0.00050 0.00036 0.00034 0.00039 0.00056 0.00029 0.00035 0.00051 0.00016 0.00022 0.00039 0.00008 0.00074 0.00037 0.00002 0.00067 0.00031 -0.00020 0.00045 0.00008 -0.00049 -0.00057 -0.00058 -0.00113 -0.00120 -0.00121 -0.00065 -0.00073 -0.00074 -0.00136 -0.00052 -0.00116 -0.00140 -0.00056 -0.00121 -0.00144 -0.00060 -0.00125 -0.00012 -0.00009 -0.00013 -0.00010 0.00040 -0.00009 0.00037 -0.00013 3.42107 2.77575 2.81083 2.77433 1.87002 2.76955 2.63570 2.65459 2.54185 2.65528 2.56357 2.57698 2.53923 2.59718 2.91354 2.09953 2.92335 2.09167 2.08900 2.92517 2.08741 2.09585 2.91309 2.90935 2.10266 2.09107 2.09576 2.08057 2.09710 2.72157 2.05356 2.66822 2.06436 1.94998 1.91183 2.19732 2.22902 1.85680 1.81794 1.96582 2.07233 1.84325 1.93551 1.92735 1.96852 1.86210 1.92442 1.91276 1.90013 1.90589 1.92285 1.93779 1.88380 1.93433 1.91939 1.90937 1.92803 1.90815 1.86313 1.93049 1.82419 1.89524 1.99510 1.90494 1.91066 1.92828 1.91790 1.91929 1.90593 1.90457 1.88731 1.94342 1.83938 1.95645 1.91519 1.91012 1.89748 2.23906 1.83664 2.20745 1.98291 2.12193 2.17780 1.93043 2.35875 1.99400 2.06159 2.10331 2.11829 2.20845 2.04504 2.02969 3.08267 -1.06267 1.07591 1.03958 -3.08838 -1.05037 1.36552 -2.84214 -0.78096 -2.29683 1.86978 -0.24564 0.83387 -1.28270 2.88506 -0.00913 3.14116 3.14145 0.00854 -3.13799 -0.02988 -0.00559 3.10251 -0.00012 -3.10698 0.00575 -3.13698 -3.13682 -0.00566 0.00782 -3.13498 3.13770 -0.00232 -0.00420 3.13859 1.00442 -1.09977 3.13057 3.06772 0.96352 -1.08932 -1.13586 3.04313 0.99029 -0.94415 -3.08104 1.16115 1.14619 -0.99071 -3.03170 -3.05106 1.09523 -0.94576 0.93407 3.03829 -1.16935 3.06592 -1.11304 0.96251 -1.17195 0.93227 3.00781 -0.96597 -3.07733 1.14622 -3.01902 1.15281 -0.90682 1.11813 -0.99322 -3.05286 3.12875 1.09912 -0.98165 -1.04151 -3.07114 1.13127 1.10143 -0.92821 -3.00898 -0.00913 3.13334 3.14094 0.00023 0.00680 -3.13640 -3.13597 0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000032 0.008819 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.354616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 18 17 8 11 13 30 8 14 15 15 16 14 18 17 18 9 19 10 20 21 12 22 23 12 13 24 25 26 27 28 16 29 17 31 1.8099 1.469 1.4875 1.4678 0.9896 1.4656 1.3946 1.4048 1.3451 1.4051 1.3567 1.3636 1.3439 1.3744 1.5418 1.111 1.5469 1.1069 1.1054 1.5479 1.1046 1.1091 1.5416 1.5398 1.1126 1.1065 1.109 1.101 1.1098 1.4401 1.0867 1.412 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 13 8 8 14 15 14 17 2 2 2 4 4 9 8 8 8 10 10 20 9 9 9 12 12 22 2 2 2 12 12 13 10 10 10 11 11 25 3 3 3 11 11 27 4 4 6 4 4 5 5 5 14 1 1 7 6 6 7 2 3 4 4 4 5 6 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 30 14 15 15 16 18 18 4 9 19 9 19 19 10 20 21 20 21 21 12 22 23 22 23 23 12 13 24 13 24 24 11 25 26 25 26 26 11 27 28 27 28 28 6 16 16 5 29 29 14 17 17 7 16 16 7 31 31 111.7296 109.5523 125.921 127.697 106.3795 104.1515 112.6297 118.7259 105.5922 110.9067 110.4288 112.7875 106.6924 110.2668 109.612 108.8577 109.1853 110.1798 111.0192 107.9396 110.8162 109.9792 109.3926 110.4739 109.328 106.7574 110.6442 104.4904 108.5803 114.2722 109.1424 109.5159 110.4856 109.9028 109.9619 109.1621 109.1379 108.1466 111.3675 105.419 112.1187 109.7338 109.3695 108.7229 128.2875 105.2393 126.4711 113.6167 121.5536 124.8 110.6101 135.1229 114.267 118.118 120.5257 121.3562 126.5486 117.1755 116.2758 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 11 8 8 8 30 30 30 14 14 14 15 15 15 8 8 15 15 8 8 14 14 16 16 15 15 18 18 14 14 18 18 17 17 2 2 2 4 4 4 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 2 2 2 13 13 13 24 24 24 2 2 2 12 12 12 24 24 24 4 4 6 6 5 5 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 14 14 14 14 16 16 16 8 8 8 11 11 11 13 13 13 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 9 19 12 13 24 11 27 28 2 9 19 2 9 19 6 16 6 16 5 29 5 29 4 29 14 17 4 16 7 31 1 16 6 31 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 5 17 5 17 1 7 1 176.6961 -60.8207 61.725 59.4968 -177.0621 -60.2611 78.4051 -162.6469 -44.5135 -131.5275 107.202 -14.0111 47.8306 -73.4399 165.347 -0.5233 179.9753 180.0061 0.5047 -179.8131 -1.7041 -0.3549 177.7541 0.0305 -178.0071 0.303 -179.7605 -179.7199 -0.3182 0.4143 -179.5446 179.773 -0.1645 -0.1931 179.7662 57.5459 -63.0304 179.3584 175.7471 55.1708 -62.4403 -65.0938 174.3299 56.7187 -54.1151 -176.5534 66.4966 65.6551 -56.7832 -173.7332 -174.822 62.7397 -54.2103 53.5136 174.039 -67.0199 175.6636 -63.811 55.13 -67.1364 53.389 172.3301 -55.3181 -176.2853 65.7067 -172.9124 66.1204 -51.8875 64.1016 -56.8657 -174.8736 179.3422 63.0045 -56.1777 -59.5938 -175.9314 64.8864 63.1897 -53.1479 -172.3302 -0.5165 179.5326 179.9702 0.0193 0.3665 -179.6975 -179.6987 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59629999999987 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.022766 0.000000 10.332907 3.562000 0.000000 4.979267 2.267790 5.818338 0.000000 3.298436 4.030946 7.335055 2.302976 0.000000 4.545741 4.309181 7.574409 2.510629 3.646779 0.000000 2.631269 6.206152 9.551297 4.109414 3.764848 2.445129 0.000000 6.429098 1.445515 4.787545 1.479508 3.726788 3.161363 5.262416 0.000000 7.195571 2.461281 5.307235 2.491073 4.483801 3.997330 6.065702 1.535260 0.000000 8.679940 2.883501 4.605765 3.818392 5.873963 5.224153 7.454581 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1.343879 4.903879 5.769613 7.197399 7.111685 7.804669 7.984204 2.395580 3.573523 1.411982 0.000000 4.001739 5.510791 8.867629 3.616001 4.117590 1.363619 1.374436 4.435211 5.323183 6.483845 6.581638 7.269608 7.678895 2.263545 4.442840 2.739198 2.338925 0.000000 6.707580 2.128729 5.107389 2.077900 4.353216 2.650930 5.009041 1.111007 2.190456 2.812948 2.725145 3.339929 4.081619 2.617394 3.412688 3.979842 4.989586 4.004720 0.000000 7.237078 2.747904 5.536926 2.719043 4.202731 4.672091 6.451559 2.169195 1.106868 2.190787 3.357507 2.842211 4.512950 3.900981 3.018684 4.621953 5.915039 5.888600 3.094265 0.000000 7.052492 3.426299 6.305668 2.779310 4.600997 3.726300 5.701564 2.172380 1.105436 2.200398 3.933086 3.514195 5.382814 3.442015 3.668730 4.475653 5.516403 4.904179 2.495124 1.789107 0.000000 9.431276 3.915646 5.164359 4.672755 6.579891 5.977255 8.148600 3.487051 2.186514 1.104589 3.500864 2.193669 4.761681 5.685098 5.374309 6.741449 7.919586 7.261901 3.828974 2.508770 2.558817 0.000000 9.014079 3.362229 4.711799 4.186100 6.404995 4.971301 7.344665 2.812456 2.182311 1.109089 2.833874 2.182304 4.295036 4.986423 5.250625 6.271675 7.337307 6.272890 2.646283 3.100161 2.498118 1.776691 0.000000 8.817541 2.122614 2.767513 3.989858 6.100324 5.023511 7.310312 2.690576 3.328099 2.805259 1.112632 2.177013 2.180240 4.882043 4.926928 6.078567 7.199915 6.326674 2.491314 4.020030 4.129991 3.825445 2.646374 0.000000 10.357123 3.440270 2.764885 5.305445 7.309792 6.754274 9.057693 3.909521 3.505463 2.187819 2.172742 1.106538 2.883596 6.449827 5.986719 7.557825 8.812524 8.115117 4.124907 3.864505 4.355214 2.558030 2.476043 2.479445 0.000000 9.394468 2.781839 3.297860 4.492915 6.148094 6.457796 8.518790 3.372184 2.851725 2.190449 2.174287 1.109041 2.773940 5.816628 4.806187 6.672844 8.029653 7.799122 4.051369 2.699646 3.872915 2.504683 3.099182 3.090223 1.794107 0.000000 9.092691 2.647369 2.055669 4.793887 6.261849 6.276142 8.142036 4.005638 4.920870 4.710516 2.174343 3.525949 1.100966 5.783109 5.177313 6.585473 7.760455 7.453992 4.204186 5.172494 5.908832 5.639012 4.935343 2.466395 3.844001 3.802241 0.000000 9.246336 2.586596 2.147751 4.774655 6.064116 6.778959 8.608710 3.990682 4.457864 4.236783 2.176270 2.877800 1.109846 6.031082 4.848841 6.694913 8.024796 8.027213 4.586163 4.359031 5.553698 4.941435 4.833181 3.093345 3.329756 2.619104 1.796754 0.000000 5.531433 2.807300 6.079130 2.179963 2.158355 4.562413 5.581617 2.879347 3.366860 4.578587 4.150574 4.554621 4.676711 3.275000 1.086694 3.226957 4.612325 5.509317 3.889633 2.808923 3.959792 5.194688 5.328824 4.915360 5.644708 4.243211 4.882703 4.221415 0.000000 11.221766 4.089862 0.989612 6.391712 8.076997 8.066001 10.205692 5.211616 5.310533 4.377970 2.820941 2.863645 2.026305 7.599806 6.785492 8.525987 9.822537 9.388970 5.513695 5.441499 6.332878 4.855108 4.719918 3.279998 2.431342 2.914578 2.874130 2.339607 6.245274 0.000000 4.814871 6.258334 9.411200 4.544864 5.209343 2.100835 2.100429 5.160142 5.994883 7.010994 7.182326 7.858936 8.318546 3.260730 5.483337 3.830893 3.305561 1.092413 4.543699 6.676063 5.497201 7.774185 6.641546 6.779605 8.615137 8.491693 8.067962 8.772884 6.533999 9.961516 0.000000 0.9564075 0.1588546 0.1526148 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= 204 204 204 204 204 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 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= 9591 NPrTT= 48621 LenC2= 8338 LenP2D= 27183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1255.08600734501 -1255.07820163211 0.007805712897 -1255.29983108323 -0.221629451111 -1255.31108968410 -0.011258600872 -1255.34456028671 -0.033470602612 -1255.34779636648 -0.003236079770 -1255.34804369506 -0.000247328579 -1255.34809631412 -0.000052619064 -1255.34809809609 -0.000001781968 -1255.34812467663 -0.000026580542 -1255.34812496629 -0.000000289658 -1255.34812492793 0.000000038356 -1255.34812505482 -0.000000126889 -1255.34812505719 -0.000000002364 -1255.34812505766 -0.000000000470 -1255.34812505767 -0.000000000015 -1255.34812505770 -0.000000000028 -1255.34812506 17 1.250807466329e+03 -5.775345838847e+03 1.855558986670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68917474e+00 -1.36371847e+00 -6.70947263e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032974923 0.028505486 -0.019439170 -0.006161875 0.007047210 -0.004589595 0.020431270 0.004963710 0.018422600 -0.011148221 -0.000403840 0.003688203 -0.004120314 0.005976054 -0.004023245 0.014929265 0.002400123 -0.003691006 0.001760447 -0.007104166 0.005498461 -0.011405499 0.007349042 -0.005321391 -0.005613634 -0.008777371 -0.002830066 0.005847515 -0.010924524 -0.003626842 0.001042355 0.012758932 -0.003883462 0.007496058 -0.001460348 -0.000006478 -0.008809416 0.001526934 0.010508620 -0.011855016 0.001208126 -0.001937754 -0.000912050 -0.018086248 0.012299018 0.016980165 -0.005256753 0.002563056 0.030570634 -0.025432009 0.017162376 -0.009658772 0.003296462 -0.001218545 -0.003869049 -0.001375537 -0.007751884 -0.000126152 0.003531611 0.003159797 0.000077530 0.001270219 0.002321439 -0.000808116 0.000624621 0.000788871 -0.000548668 0.001107746 0.001450834 0.005191246 0.001385749 -0.000967487 0.001011824 -0.001007358 0.001892947 -0.002133397 0.002039176 0.000841237 -0.001498072 -0.006315637 -0.006182759 -0.004164084 -0.000921987 -0.007400995 -0.000600730 0.001313904 -0.000236876 0.007917612 -0.004157095 -0.003159589 0.003152067 0.004917767 -0.004330315 0.032974923 0.009279512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.36149556573 -1255.36164061918 -0.000145053450 -1255.36163864735 0.000001971829 -1255.36164248249 -0.000003835141 -1255.36178435294 -0.000141870448 -1255.36178438010 -0.000000027160 -1255.36178460035 -0.000000220250 -1255.36178483177 -0.000000231416 -1255.36178484186 -0.000000010089 -1255.36178484228 -0.000000000419 -1255.36178484251 -0.000000000231 -1255.36178484254 -0.000000000030 -1255.36178484 12 1.250511429474e+03 -5.754074141463e+03 1.845010823526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709592 -18.794167 -18.777736 -14.089563 -14.036100 -14.028414 -14.023315 -10.021069 -10.018067 -10.003905 -9.991856 -9.987771 -9.972363 -9.968857 -9.959200 -9.928128 -9.926660 -9.922918 -9.188409 -7.014333 -7.001030 -6.999403 -0.991209 -0.963656 -0.943401 -0.927708 -0.866071 -0.837426 -0.778582 -0.754519 -0.736334 -0.718895 -0.657076 -0.631799 -0.626959 -0.617577 -0.579542 -0.551120 -0.534868 -0.522298 -0.501588 -0.481723 -0.468485 -0.455377 -0.442553 -0.440760 -0.431629 -0.423189 -0.417999 -0.413089 -0.394643 -0.389767 -0.383364 -0.367619 -0.352221 -0.341900 -0.337309 -0.325018 -0.322311 -0.303068 -0.290056 -0.281379 -0.279605 -0.271939 -0.265088 -0.249021 -0.240649 -0.240401 -0.233019 -0.224909 -0.097958 -0.067644 -0.032840 -0.018002 0.006707 0.039704 0.060672 0.068589 0.073182 0.078060 0.085324 0.096915 0.100765 0.102892 0.113348 0.121432 0.130540 0.132178 0.136632 0.139994 0.147243 0.155992 0.163289 0.173018 0.175363 0.183055 0.191665 0.201602 0.208147 0.209961 0.214399 0.223190 0.233666 0.239759 0.248623 0.253583 0.259013 0.268790 0.271470 0.283634 0.291731 0.304444 0.309971 0.312877 0.323579 0.327047 0.329236 0.344229 0.355708 0.361687 0.364961 0.373940 0.378883 0.385730 0.392802 0.402686 0.410410 0.421564 0.427251 0.449836 0.454118 0.475103 0.481903 0.487411 0.493886 0.518725 0.532191 0.546962 0.548091 0.565550 0.582558 0.603753 0.625602 0.640402 0.641665 0.655005 0.666238 0.673922 0.692075 0.708970 0.713332 0.724519 0.761084 0.777932 0.790740 0.801890 0.810322 0.831845 0.847770 0.850303 0.854592 0.887404 0.901476 0.917272 0.925997 0.943996 0.962092 0.969373 0.984953 1.012584 1.036680 1.051727 1.061815 1.099891 1.104920 1.117516 1.122857 1.148688 1.165760 1.176288 1.203989 1.208845 1.231145 1.264126 1.345041 1.386447 1.400524 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74386 1.22398 0.97509 1.00955 1.09883 0.90571 1.79158 1.79673 1.79868 0.22804 0.22781 0.22761 0.78279 0.84599 0.87136 0.73222 0.84103 0.87567 1.13241 0.85931 0.94328 0.93826 0.99780 1.08969 1.31847 0.21750 0.34521 0.44554 1.13237 0.85949 0.94843 0.90606 0.98030 1.32171 1.13029 0.24457 0.52637 0.38673 1.15921 0.83095 0.83126 0.71098 0.98154 1.05875 1.05146 0.09728 0.24646 0.22320 1.15988 0.83018 0.89577 0.78000 0.93476 0.98631 0.96906 -0.03485 0.26742 0.24893 1.15976 0.83032 0.88964 0.73319 1.03368 0.95805 0.93734 0.07346 0.22551 0.17616 1.15973 0.83036 0.88761 0.72302 1.13791 0.89151 0.90840 0.23140 0.08039 0.08876 1.17446 0.81406 0.75075 0.56888 0.74788 0.81220 0.96532 -0.02075 0.04214 0.15556 1.17427 0.81423 0.72660 0.61638 0.88589 0.90238 0.88319 0.11689 0.15831 0.12805 1.17428 0.81424 0.72144 0.63945 0.85323 0.88429 0.92210 0.07565 0.13326 0.20726 1.17449 0.81399 0.74905 0.52848 0.72243 0.90550 0.90669 -0.00312 0.04935 0.11167 1.17427 0.81426 0.72358 0.61432 0.89502 0.87858 0.89654 0.16826 0.11580 0.15303 1.17440 0.81416 0.74277 0.64523 0.73058 0.90330 0.95347 0.07676 0.12570 0.24250 1.17429 0.81408 0.77144 0.25518 0.85158 0.87452 0.86764 0.01986 0.13488 0.10673 1.17444 0.81415 0.78522 0.43455 0.92957 0.80897 0.81898 0.10797 0.15746 0.15980 1.17427 0.81399 0.76071 0.33585 0.91723 0.85198 0.85317 -0.19383 0.18671 0.16928 1.17444 0.81404 0.75031 0.68169 0.86268 0.82686 0.83885 0.12093 0.11184 0.12400 1.17446 0.81422 0.78404 0.47737 0.83841 0.85112 0.86663 0.18762 0.18298 0.17936 0.51096 0.23673 0.51174 0.26867 0.51086 0.25753 0.51370 0.25308 0.51210 0.27635 0.51428 0.27199 0.51104 0.27388 0.51100 0.28108 0.51495 0.23992 0.51236 0.28447 0.50970 0.20379 0.49028 0.16497 0.51346 0.23060 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 Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.023481 -0.287472 -0.436316 -0.191090 -0.037451 -0.017105 0.060911 -0.010494 -0.406188 -0.425209 0.041459 -0.433655 -0.408864 0.129800 -0.191116 0.130655 -0.305631 -0.356219 0.252310 0.219591 0.231613 0.233223 0.211545 0.213722 0.215073 0.207918 0.245134 0.203170 0.286508 0.344748 0.255948 0.00000 2.54446156e+00 -1.25839501e+00 -5.99450406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4674 -3.1985 -1.5237 7.3742 -124.9611 -113.2090 -116.0758 -1.5891 -15.3610 0.5215 -6.8791 4.8730 2.0062 -1.5891 -15.3610 0.5215 207.7442 -10.2636 31.6188 28.8087 -36.6226 -45.9552 11.1214 -12.0453 12.7299 -19.1489 -7609.8040 -957.8966 -731.7770 13.3297 -585.9260 148.7322 62.4197 -350.5062 49.7729 -1394.4918 -1476.1917 -276.7877 -67.3395 -140.0545 49.8898 0 -1255.3617848 7.155E-9 7.633E-5 -5.1144607,3.6229289,1.4915318,-1.1814937,-11.420546,0.3877574 C01 [X(C11H13Cl1N4O2)] 2.5444616 -1.258395 -0.5994504 @ -0.000060554 0.000072746 -0.000050369 0.000089370 -0.000138415 -0.000048444 0.000207264 0.000018947 0.000037300 0.000036507 0.000089883 -0.000066728 0.000054130 0.000004036 0.000093172 -0.000003342 0.000014805 -0.000098069 0.000094660 0.000055145 -0.000138180 0.000006657 0.000048297 0.000063925 -0.000038173 0.000017941 -0.000001472 -0.000039696 0.000064906 0.000047043 0.000014067 0.000124052 -0.000029653 -0.000029594 0.000023148 0.000053884 -0.000281274 -0.000078471 -0.000168401 -0.000015040 -0.000162559 0.000140208 0.000019672 -0.000069480 -0.000031447 -0.000079069 0.000137255 -0.000138474 0.000021357 -0.000214178 0.000185981 -0.000049633 0.000100584 0.000130391 -0.000002804 -0.000005994 0.000001927 0.000004017 -0.000015700 -0.000011272 0.000002261 -0.000005400 -0.000037482 0.000007953 -0.000010478 -0.000014958 0.000012065 -0.000013113 -0.000019900 0.000012503 -0.000002092 0.000023289 0.000005827 -0.000032628 -0.000051218 0.000009750 0.000006040 0.000012315 0.000021613 -0.000001855 0.000037051 0.000041174 0.000030015 0.000092286 -0.000026721 0.000026587 -0.000017655 -0.000042610 -0.000032917 0.000046271 0.000007662 -0.000051104 -0.000041322 255.59629999999987 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000238852 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59629999999987 0 1 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22715.inp" -scrdir="/scratch/" chk=000238852-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 000238852 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000589 0.000137 0.081258 0.030958 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.166513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.1901053301 214 496 214 70 70 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 0 255.59629999999987 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177737 0.000000 10.778145 3.723734 0.000000 5.052950 2.337336 6.053654 0.000000 3.375069 4.160790 7.756443 2.301475 0.000000 4.642615 4.225228 7.581761 2.475903 3.647354 0.000000 2.715594 6.182306 9.693531 4.080804 3.772108 2.445552 0.000000 6.487622 1.468964 4.917942 1.465585 3.713067 3.097447 5.209553 0.000000 7.281437 2.480184 5.292595 2.505068 4.458004 4.034668 6.089725 1.541775 0.000000 8.767361 2.922956 4.496999 3.845262 5.909876 5.153318 7.404325 2.524121 1.546946 0.000000 8.620526 1.487550 2.484366 3.690899 5.637869 5.250414 7.420138 2.447175 2.940659 2.538251 0.000000 9.307913 2.491251 3.038659 4.268616 6.220904 5.907029 8.129694 2.928301 2.547720 1.547891 1.541599 0.000000 9.349398 2.393718 1.467772 4.718775 6.312239 6.411678 8.402961 3.740059 4.334658 3.935776 1.539758 2.588222 0.000000 4.097841 3.545597 7.174111 1.394612 2.339372 1.356663 2.708174 2.547764 3.541924 4.873836 4.822018 5.473996 5.867353 0.000000 4.654013 2.919139 6.516817 1.404841 1.345063 3.570040 4.499261 2.576726 3.300334 4.676885 4.371635 4.893467 5.095894 2.241318 0.000000 2.804561 4.445028 8.117712 2.252661 1.405124 2.497374 2.403017 3.683703 4.561451 6.007325 5.862672 6.518323 6.720044 1.440054 2.169728 0.000000 1.809916 5.737696 9.361003 3.553725 2.603823 2.833592 1.343879 4.903880 5.769613 7.197399 7.111685 7.804670 7.984204 2.395580 3.573523 1.411982 0.000000 4.001739 5.510791 8.867629 3.616000 4.117590 1.363618 1.374435 4.435211 5.323183 6.483845 6.581638 7.269608 7.678894 2.263544 4.442839 2.739197 2.338924 0.000000 6.707581 2.128729 5.107389 2.077899 4.353216 2.650930 5.009040 1.111007 2.190455 2.812949 2.725145 3.339929 4.081619 2.617394 3.412688 3.979842 4.989586 4.004719 0.000000 7.237078 2.747903 5.536926 2.719043 4.202730 4.672091 6.451558 2.169194 1.106868 2.190788 3.357507 2.842211 4.512950 3.900981 3.018684 4.621953 5.915039 5.888599 3.094265 0.000000 7.052493 3.426299 6.305669 2.779310 4.600997 3.726300 5.701564 2.172380 1.105437 2.200399 3.933086 3.514196 5.382814 3.442016 3.668730 4.475654 5.516403 4.904179 2.495124 1.789107 0.000000 9.431277 3.915646 5.164359 4.672755 6.579891 5.977256 8.148600 3.487051 2.186514 1.104589 3.500864 2.193669 4.761681 5.685099 5.374309 6.741449 7.919587 7.261901 3.828975 2.508771 2.558817 0.000000 9.014079 3.362229 4.711799 4.186100 6.404995 4.971300 7.344664 2.812455 2.182310 1.109089 2.833874 2.182304 4.295036 4.986423 5.250625 6.271675 7.337306 6.272890 2.646282 3.100161 2.498117 1.776691 0.000000 8.817542 2.122614 2.767513 3.989858 6.100324 5.023512 7.310312 2.690576 3.328099 2.805259 1.112632 2.177013 2.180240 4.882043 4.926929 6.078567 7.199915 6.326674 2.491314 4.020030 4.129992 3.825445 2.646374 0.000000 10.357124 3.440270 2.764885 5.305446 7.309792 6.754274 9.057693 3.909521 3.505463 2.187820 2.172741 1.106538 2.883596 6.449828 5.986719 7.557826 8.812524 8.115117 4.124907 3.864506 4.355215 2.558030 2.476044 2.479445 0.000000 9.394468 2.781839 3.297860 4.492916 6.148094 6.457797 8.518790 3.372184 2.851725 2.190449 2.174286 1.109041 2.773940 5.816629 4.806188 6.672845 8.029653 7.799121 4.051369 2.699647 3.872915 2.504682 3.099182 3.090223 1.794107 0.000000 9.092691 2.647368 2.055669 4.793887 6.261848 6.276142 8.142036 4.005638 4.920870 4.710516 2.174343 3.525949 1.100966 5.783108 5.177313 6.585473 7.760454 7.453991 4.204186 5.172493 5.908833 5.639012 4.935343 2.466395 3.844001 3.802241 0.000000 9.246336 2.586596 2.147752 4.774655 6.064116 6.778959 8.608709 3.990682 4.457864 4.236784 2.176270 2.877800 1.109845 6.031082 4.848841 6.694913 8.024796 8.027213 4.586163 4.359031 5.553698 4.941435 4.833181 3.093345 3.329756 2.619104 1.796754 0.000000 5.531434 2.807300 6.079129 2.179964 2.158355 4.562413 5.581617 2.879347 3.366860 4.578587 4.150573 4.554621 4.676710 3.275000 1.086694 3.226957 4.612325 5.509317 3.889633 2.808923 3.959792 5.194688 5.328823 4.915359 5.644708 4.243211 4.882702 4.221415 0.000000 11.221766 4.089862 0.989612 6.391712 8.076997 8.066001 10.205691 5.211616 5.310533 4.377970 2.820940 2.863645 2.026305 7.599806 6.785492 8.525987 9.822537 9.388969 5.513695 5.441499 6.332879 4.855108 4.719918 3.279998 2.431342 2.914578 2.874130 2.339607 6.245274 0.000000 4.814872 6.258334 9.411199 4.544864 5.209343 2.100836 2.100429 5.160142 5.994883 7.010994 7.182326 7.858936 8.318546 3.260730 5.483337 3.830894 3.305562 1.092414 4.543699 6.676063 5.497201 7.774186 6.641546 6.779605 8.615137 8.491693 8.067962 8.772884 6.534000 9.961516 0.000000 C11H13ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:10,12,9,13,18,15,11,8,16,17,14,1,7,6,5,4,3,2/CRV:5.3,6.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:31ClOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s4;s8;s9;s2;s10s11;s3s11;s4s6;s4s5;s5s14;s1s7s16;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9564075 0.1588546 0.1526148 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= 9591 NPrTT= 48621 LenC2= 8338 LenP2D= 27183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1255.11443581966 -1255.09433931313 0.020096506537 -1255.31416579837 -0.219826485246 -1255.32606977042 -0.011903972046 -1255.35878041888 -0.032710648459 -1255.36140871359 -0.002628294708 -1255.36164182933 -0.000233115740 -1255.36169966020 -0.000057830877 -1255.36170212265 -0.000002462444 -1255.36172231961 -0.000020196961 -1255.36172237891 -0.000000059308 -1255.36172251422 -0.000000135302 -1255.36172274087 -0.000000226658 -1255.36172274890 -0.000000008025 -1255.36172274945 -0.000000000554 -1255.36172274958 -0.000000000130 -1255.36172274962 -0.000000000034 -1255.36172275 17 1.250511737015e+03 -5.754074517740e+03 1.845010952645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 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= 1.05D-14 1.04D-09 XBig12= 3.83D+02 1.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.80D+02 3.14D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 9.49D-01 2.04D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.98D-03 6.93D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 4.35D-07 5.13D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 2.19D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 4.04D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.701 4.524 141.344 9.562 -21.008 113.391 383.305 16.285 283.438 20.402 -76.103 202.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2083.500S 2018-01-11T01:51:07.000+01:00 -100.70959 -18.79415 -18.77774 -14.08956 -14.03610 -14.02842 -14.02332 -10.02107 -10.01807 -10.00390 -9.99185 -9.98777 -9.97235 -9.96886 -9.95920 -9.92814 -9.92665 -9.92290 -9.18841 -7.01433 -7.00103 -6.99940 -0.99120 -0.96365 -0.94340 -0.92771 -0.86607 -0.83743 -0.77858 -0.75452 -0.73633 -0.71889 -0.65708 -0.63180 -0.62696 -0.61758 -0.57954 -0.55112 -0.53487 -0.52230 -0.50159 -0.48172 -0.46848 -0.45538 -0.44255 -0.44076 -0.43163 -0.42319 -0.41800 -0.41309 -0.39464 -0.38977 -0.38337 -0.36762 -0.35222 -0.34190 -0.33731 -0.32502 -0.32231 -0.30306 -0.29006 -0.28138 -0.27960 -0.27194 -0.26509 -0.24902 -0.24065 -0.24040 -0.23302 -0.22491 -0.09796 -0.06764 -0.03284 -0.01800 0.00671 0.03972 0.06067 0.06859 0.07318 0.07805 0.08532 0.09693 0.10077 0.10289 0.11334 0.12143 0.13053 0.13217 0.13663 0.14000 0.14724 0.15599 0.16328 0.17302 0.17536 0.18302 0.19165 0.20160 0.20811 0.20996 0.21440 0.22318 0.23364 0.23974 0.24862 0.25354 0.25896 0.26877 0.27147 0.28365 0.29172 0.30444 0.30998 0.31287 0.32358 0.32707 0.32924 0.34422 0.35572 0.36171 0.36495 0.37395 0.37890 0.38573 0.39279 0.40269 0.41040 0.42156 0.42728 0.44986 0.45413 0.47509 0.48192 0.48743 0.49388 0.51872 0.53221 0.54696 0.54809 0.56556 0.58256 0.60377 0.62564 0.64042 0.64167 0.65502 0.66624 0.67390 0.69208 0.70896 0.71335 0.72450 0.76109 0.77794 0.79073 0.80190 0.81033 0.83185 0.84776 0.85032 0.85460 0.88742 0.90146 0.91727 0.92597 0.94400 0.96209 0.96938 0.98495 1.01258 1.03668 1.05171 1.06181 1.09989 1.10492 1.11749 1.12283 1.14867 1.16575 1.17629 1.20397 1.20884 1.23114 1.26411 1.34505 1.38644 1.40048 1.41408 1.45457 1.52257 1.59946 1.78447 5.87244 5.89616 5.90739 8.83211 22.32590 22.41178 22.44216 22.47065 22.50785 22.52979 22.55216 22.58967 22.63286 22.64289 22.66976 31.45372 31.48712 31.50157 31.53685 41.45503 41.54373 217.73631 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 Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.023502 -0.287537 -0.436306 -0.191085 -0.037479 -0.017071 0.061015 -0.010452 -0.406498 -0.425196 0.041791 -0.433555 -0.408943 0.129824 -0.191056 0.130736 -0.305749 -0.356333 0.252322 0.219637 0.231716 0.233244 0.211518 0.213589 0.215015 0.207851 0.245142 0.203181 0.286470 0.344754 0.255954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N N N N C C C C C C C C C C C 0.023502 -0.287537 -0.091551 -0.191085 -0.037479 -0.017071 0.061015 0.241869 0.044854 0.019566 0.255380 -0.010689 0.039380 0.129824 0.095414 0.130736 -0.305749 -0.100379 0.00000 2.53404415e+00 8.99804731e-01 1.08904827e+00 2.27701097e+02 4.52408597e+00 1.41344071e+02 9.56197950e+00 -2.10082446e+01 1.13391495e+02 -11.6614 -4.2985 -0.0002 0.0018 0.0022 6.2422 7.7847 38.2931 49.6493 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 -4.3515 38.2400 49.6322 72.4441 109.7407 141.0385 156.9749 181.6378 196.3354 222.6652 241.0803 259.3635 276.4651 291.7095 340.8520 379.4709 391.3568 428.6539 466.2677 487.5603 531.0676 548.1741 552.9284 619.9364 625.3765 646.8714 655.6440 761.9669 790.0621 796.5915 804.5102 841.4999 852.6512 867.0736 887.2535 907.6305 915.1452 930.6887 967.4041 986.4675 1015.0543 1047.4796 1077.4620 1085.2987 1094.7773 1112.3221 1126.5379 1152.5935 1172.8123 1177.2514 1205.3796 1217.7626 1252.7023 1271.2521 1285.6053 1294.8607 1303.9284 1305.1155 1323.9044 1329.7180 1339.7027 1344.6773 1359.5281 1366.9297 1370.2806 1384.7750 1399.8981 1446.7471 1448.9616 1455.6788 1467.6214 1470.1554 1505.3831 1563.2676 2952.5061 2970.3485 2977.1976 2981.9388 2982.6062 2997.9789 3046.5035 3055.9903 3067.2403 3100.5050 3186.8459 3251.8512 3575.7332 5.5216 8.7914 4.0791 3.8522 6.4403 2.8587 6.6090 6.3685 5.8463 5.8661 3.2892 3.1246 2.4368 1.3923 4.8300 16.6343 4.2179 2.5914 3.5404 3.4023 2.4908 5.0070 6.5256 7.2160 7.0815 4.8425 6.7068 3.9226 7.3869 2.2564 8.5273 2.4367 1.5171 2.8065 2.0181 2.8294 1.4352 3.4566 1.9087 3.6999 3.0669 2.5107 1.9273 3.4912 1.9308 4.4296 2.3291 2.0820 3.3708 1.3851 2.0633 1.4971 1.2850 2.3445 1.4838 2.9061 2.7385 1.6345 1.3635 1.3293 1.3234 1.3653 1.5613 4.8894 1.2698 1.4774 1.9844 1.7899 1.6109 1.1690 1.0889 1.0835 9.3469 11.1746 1.0830 1.0844 1.0628 1.0654 1.0661 1.0609 1.0991 1.0988 1.1038 1.0980 1.0929 1.0989 1.0666 0.0001 0.0076 0.0059 0.0119 0.0457 0.0335 0.0959 0.1238 0.1328 0.1714 0.1126 0.1238 0.1097 0.0698 0.3306 1.4113 0.3806 0.2805 0.4535 0.4765 0.4139 0.8865 1.1755 1.6339 1.6318 1.1939 1.6986 1.3418 2.7167 0.8436 3.2518 1.0166 0.6498 1.2432 0.9360 1.3733 0.7082 1.7640 1.0524 2.1213 1.8618 1.6231 1.3182 2.4228 1.3634 3.2290 1.7416 1.6296 2.7318 1.1310 1.7663 1.3080 1.1881 2.2323 1.4449 2.8709 2.7433 1.6404 1.4080 1.3848 1.3995 1.4545 1.7003 5.3827 1.4047 1.6692 2.2912 2.2074 1.9927 1.4595 1.3818 1.3797 12.4799 16.0897 5.5623 5.6373 5.5506 5.5817 5.5879 5.6178 6.0103 6.0462 6.1182 6.2191 6.5398 6.8467 8.0352 0.6558 0.5201 1.2959 3.7821 1.6568 4.9305 2.6083 2.3506 0.9578 0.7885 4.0032 16.4111 45.5654 127.4733 3.2653 8.3690 3.5669 0.8405 4.9906 4.1995 8.6686 2.3197 18.1776 2.9465 5.2905 17.7873 1.7818 35.7832 2.6965 5.3105 22.6418 5.4245 15.7951 59.8299 45.2934 11.9597 12.8220 34.7147 140.8888 0.7298 189.1284 13.8578 27.9512 28.5294 6.3439 7.3949 12.4686 42.3842 22.3183 11.9656 175.8240 19.9948 14.7169 7.9466 18.8468 22.8067 81.5001 18.1820 11.5480 1.6689 8.2947 4.1552 6.8829 20.5488 5.9216 6.6337 69.7786 99.0480 46.2389 25.7949 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