Gaussian 09 GINC-KIMIK2022 CBGUSER 000242427 EM64L-G09RevD.01 17-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 247.61889999999988 0 1 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000242427.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 000242427 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 12 12 13 13 14 14 14 15 16 18 18 18 11 8 9 21 8 17 11 17 17 32 33 7 8 11 10 19 20 12 13 22 23 24 15 25 16 26 15 16 18 27 28 29 30 31 1.7273 1.3904 1.4369 1.0249 1.3735 1.3824 1.3563 1.3881 1.3848 1.0106 1.0095 1.4982 1.4396 1.3975 1.5286 1.1126 1.1102 1.4099 1.4042 1.095 1.0949 1.0989 1.3937 1.0876 1.395 1.0924 1.4045 1.4037 1.4939 1.089 1.0894 1.0983 1.0981 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 11 17 17 32 7 7 8 6 6 6 10 10 19 2 2 3 2 2 12 7 7 7 22 22 23 1 1 4 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 3 3 4 14 14 14 29 29 30 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 21 21 17 17 32 33 33 8 11 11 10 19 20 19 20 20 3 6 6 12 13 13 22 23 24 23 24 24 4 6 6 15 25 25 16 26 26 16 18 18 14 27 27 14 28 28 4 5 5 29 30 31 30 31 31 127.0793 116.6037 115.9606 117.0942 115.5342 118.4755 118.706 117.21 122.611 121.7657 115.6089 111.7186 110.1086 110.8161 109.7549 110.1996 103.9693 118.8109 119.5209 121.6666 116.8757 122.8218 120.2356 112.0051 111.4774 110.8337 108.058 106.8426 107.3904 115.1584 119.8072 125.0321 119.5985 120.7957 119.6042 119.4309 120.6154 119.9522 119.2016 120.3541 120.4399 120.6338 119.4458 119.9201 120.8982 119.2182 119.8834 124.9483 117.5272 117.4966 112.2648 112.3448 110.7173 106.8413 107.1583 107.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 21 8 8 21 21 17 17 8 8 17 17 11 11 32 32 33 33 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 19 19 19 20 20 20 2 2 13 13 2 2 12 12 9 9 25 25 9 9 26 26 16 16 18 18 15 15 18 18 15 15 15 16 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 17 17 11 11 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 3 6 3 6 12 13 12 13 2 6 4 5 1 6 3 5 3 4 3 4 10 19 20 10 19 20 2 3 2 3 1 4 1 4 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 29 30 31 29 30 31 -0.2469 -179.7966 172.579 -6.9707 148.9077 -34.0642 -23.9581 153.0701 -179.1945 0.3452 2.7909 -175.2306 179.8827 0.4322 -3.1814 174.8407 -168.0248 13.8034 -15.1382 166.6899 93.7841 -143.989 -29.5189 -84.7711 37.4559 151.9259 -1.8047 178.6589 176.8331 -2.7033 1.5472 -179.026 -177.1032 2.3236 -56.7503 -177.9679 62.4693 -179.1799 59.6025 -59.9603 66.9014 -54.3162 -173.879 177.1639 -3.3036 0.0545 179.587 -177.2714 3.1853 -0.3398 -179.8831 0.2623 -179.9427 -179.2759 0.5192 0.3137 -179.8539 179.8601 -0.3075 -0.289 179.9169 -179.5324 0.6735 -0.0021 -179.8334 179.2407 -0.5906 -150.377 -29.9284 89.9095 30.389 150.8376 -89.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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= 10153 NPrTT= 51143 LenC2= 8876 LenP2D= 28537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00428 0.00786 0.00845 0.01350 0.01400 0.01523 0.01542 0.01733 0.01771 0.01792 0.01881 0.01889 0.01956 0.02011 0.02063 0.02078 0.02097 0.02109 0.02116 0.02121 0.02150 0.02354 0.04048 0.04811 0.05342 0.05432 0.05646 0.07160 0.07235 0.09553 0.12963 0.14563 0.15905 0.15987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16024 0.16090 0.16139 0.18405 0.21976 0.21996 0.22961 0.23398 0.23954 0.24696 0.24987 0.24996 0.25008 0.25166 0.25247 0.26742 0.27882 0.29569 0.32318 0.32516 0.32702 0.33295 0.33694 0.33831 0.33884 0.34013 0.34247 0.34435 0.34615 0.34897 0.35016 0.35314 0.37833 0.38962 0.41005 0.41387 0.43602 0.44416 0.44791 0.45011 0.45406 0.45537 0.45958 0.46269 0.46666 0.47662 0.48281 0.49126 0.51307 0.54469 0.62974 RFO step: Lambda=-8.37133975D-08. 1 2 3 0.00141348 0.00000120 0.00000000 0.00000078 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.48292 2.62462 2.68908 1.92942 2.58191 2.58283 2.53571 2.59354 2.59752 1.92034 1.91925 2.86636 2.74313 2.65775 2.93826 2.08510 2.09869 2.68904 2.68289 2.08986 2.08868 2.08575 2.66007 2.07627 2.66629 2.05935 2.68154 2.67860 2.87012 2.07260 2.07364 2.08714 2.08730 2.09354 2.29785 1.99810 1.98722 2.04037 2.01117 2.07481 2.08693 2.12143 2.13750 2.17051 1.97471 1.97636 1.89792 1.92674 1.89454 1.92291 1.83985 2.08192 2.06236 2.13891 2.03382 2.17646 2.07291 1.95826 1.93273 1.92095 1.88771 1.87568 1.88611 2.00089 2.07433 2.20795 2.10667 2.09095 2.08555 2.08708 2.07315 2.12294 2.04832 2.11541 2.11929 2.11613 2.08058 2.08647 2.13523 2.06922 2.07874 2.19318 2.05255 2.03746 1.94592 1.94688 1.94177 1.88357 1.87062 1.87135 -0.01988 3.12210 3.12725 -0.01395 3.13090 -0.00899 -0.01621 3.12709 -3.13243 0.00875 0.00108 3.14027 3.13459 -0.00050 -0.00522 3.13876 -3.13931 0.00010 -0.00280 3.13661 1.40810 -2.76761 -0.75715 -1.69849 0.40898 2.41944 0.01786 -3.12333 3.12804 -0.01315 -0.01636 3.11848 -3.12585 0.00900 -1.00294 -3.11406 1.08476 -3.11233 1.05974 -1.02462 1.16440 -0.94671 -3.03108 3.14122 -0.00468 -0.00198 3.13531 -3.14155 0.00523 0.00179 -3.13462 -0.00214 3.13870 -3.13944 0.00140 0.00254 -3.13858 3.13880 -0.00232 0.00622 -3.13462 -3.11684 0.02551 -0.00647 3.13465 3.11655 -0.02552 -2.62566 -0.51846 1.57032 0.53523 2.64242 -1.55198 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00006 0.00002 -0.00001 -0.00003 -0.00004 0.00007 0.00006 -0.00004 -0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00006 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00008 0.00004 -0.00007 0.00005 0.00008 -0.00001 0.00008 -0.00002 0.00020 0.00007 -0.00007 -0.00010 -0.00009 0.00008 -0.00001 0.00003 0.00000 -0.00003 -0.00006 -0.00010 0.00003 -0.00003 0.00001 0.00006 0.00000 0.00004 -0.00011 0.00002 -0.00014 -0.00001 0.00008 -0.00010 0.00010 -0.00007 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00014 -0.00010 -0.00005 -0.00002 0.00012 0.00025 0.00003 0.00015 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00011 0.00003 -0.00002 0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00012 -0.00014 0.00002 -0.00003 0.00004 -0.00005 -0.00005 0.00010 -0.00002 0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00003 -0.00002 0.00007 0.00013 -0.00015 0.00003 -0.00003 0.00008 -0.00004 0.00005 -0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00009 0.00012 -0.00003 0.00003 0.00004 -0.00007 0.00000 -0.00007 0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00002 -0.00003 -0.00006 0.00009 0.00002 -0.00001 -0.00008 -0.00001 0.00002 0.00006 -0.00071 -0.00158 -0.00013 -0.00100 0.00061 0.00063 0.00003 0.00006 -0.00060 0.00031 0.00008 0.00002 0.00036 0.00004 -0.00026 -0.00019 0.00021 0.00016 -0.00070 -0.00076 0.00116 0.00109 0.00121 0.00106 0.00099 0.00111 0.00033 -0.00058 0.00042 -0.00048 0.00006 0.00040 -0.00003 0.00030 -0.00023 -0.00023 -0.00019 -0.00019 -0.00019 -0.00016 -0.00025 -0.00025 -0.00022 -0.00013 -0.00007 -0.00016 -0.00010 0.00021 0.00020 0.00023 0.00023 -0.00002 -0.00004 -0.00008 -0.00010 -0.00014 -0.00016 -0.00014 -0.00015 0.00012 0.00013 0.00010 0.00012 -0.00003 -0.00002 -0.00002 -0.00001 0.00038 0.00038 0.00040 0.00036 0.00037 0.00038 0.00013 0.00000 -0.00013 0.00002 -0.00002 0.00008 -0.00005 -0.00006 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00005 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00023 -0.00019 -0.00004 -0.00001 0.00004 -0.00008 -0.00010 0.00018 0.00004 -0.00003 -0.00001 -0.00006 -0.00002 0.00003 -0.00005 -0.00001 0.00013 0.00017 -0.00018 0.00001 -0.00006 0.00014 -0.00008 0.00004 -0.00007 -0.00006 0.00000 0.00005 0.00004 -0.00008 0.00008 0.00000 0.00006 0.00002 -0.00007 0.00000 -0.00008 0.00008 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00005 0.00005 -0.00005 0.00000 -0.00003 -0.00006 0.00009 -0.00001 -0.00003 -0.00009 0.00003 0.00003 0.00008 -0.00078 -0.00154 -0.00020 -0.00095 0.00069 0.00062 0.00011 0.00004 -0.00041 0.00039 0.00002 -0.00008 0.00027 0.00012 -0.00026 -0.00017 0.00021 0.00013 -0.00077 -0.00086 0.00119 0.00106 0.00123 0.00111 0.00099 0.00115 0.00022 -0.00056 0.00029 -0.00049 0.00014 0.00030 0.00007 0.00023 -0.00027 -0.00025 -0.00022 -0.00016 -0.00015 -0.00012 -0.00028 -0.00027 -0.00024 -0.00027 -0.00018 -0.00021 -0.00011 0.00033 0.00045 0.00026 0.00038 0.00002 -0.00001 -0.00008 -0.00010 -0.00014 -0.00015 -0.00026 -0.00027 0.00011 0.00013 0.00009 0.00012 -0.00005 -0.00004 -0.00004 -0.00002 0.00039 0.00040 0.00041 0.00037 0.00038 0.00040 3.48305 2.62462 2.68895 1.92944 2.58189 2.58291 2.53566 2.59348 2.59750 1.92032 1.91924 2.86633 2.74311 2.65773 2.93832 2.08509 2.09864 2.68907 2.68295 2.08985 2.08865 2.08574 2.66004 2.07628 2.66627 2.05935 2.68152 2.67859 2.87012 2.07259 2.07365 2.08712 2.08728 2.09352 2.29808 1.99791 1.98718 2.04036 2.01121 2.07473 2.08683 2.12160 2.13754 2.17048 1.97471 1.97630 1.89790 1.92678 1.89449 1.92290 1.83998 2.08209 2.06218 2.13892 2.03376 2.17659 2.07283 1.95830 1.93266 1.92089 1.88771 1.87572 1.88616 2.00081 2.07440 2.20796 2.10673 2.09097 2.08548 2.08708 2.07307 2.12302 2.04829 2.11544 2.11930 2.11614 2.08053 2.08652 2.13528 2.06917 2.07874 2.19314 2.05249 2.03754 1.94591 1.94685 1.94169 1.88361 1.87065 1.87143 -0.02066 3.12056 3.12705 -0.01490 3.13159 -0.00836 -0.01610 3.12713 -3.13284 0.00914 0.00109 3.14019 3.13486 -0.00039 -0.00548 3.13859 -3.13909 0.00022 -0.00357 3.13575 1.40929 -2.76655 -0.75593 -1.69738 0.40997 2.42058 0.01808 -3.12389 3.12833 -0.01365 -0.01622 3.11879 -3.12578 0.00923 -1.00321 -3.11431 1.08454 -3.11249 1.05960 -1.02474 1.16412 -0.94698 -3.03131 3.14094 -0.00486 -0.00218 3.13520 -3.14122 0.00568 0.00205 -3.13424 -0.00212 3.13870 -3.13952 0.00130 0.00240 -3.13873 3.13854 -0.00260 0.00633 -3.13448 -3.11674 0.02563 -0.00652 3.13461 3.11651 -0.02554 -2.62527 -0.51806 1.57073 0.53560 2.64280 -1.55159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.005530 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 12 12 13 13 14 14 14 15 16 18 18 18 11 8 9 21 8 17 11 17 17 32 33 7 8 11 10 19 20 12 13 22 23 24 15 25 16 26 15 16 18 27 28 29 30 31 1.8431 1.3889 1.423 1.021 1.3663 1.3668 1.3418 1.3724 1.3745 1.0162 1.0156 1.5168 1.4516 1.4064 1.5549 1.1034 1.1106 1.423 1.4197 1.1059 1.1053 1.1037 1.4076 1.0987 1.4109 1.0898 1.419 1.4175 1.5188 1.0968 1.0973 1.1045 1.1046 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 8 9 8 11 17 17 32 7 7 8 6 6 6 10 10 19 2 2 3 2 2 12 7 7 7 22 22 23 1 1 4 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 3 3 4 14 14 14 29 29 30 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 21 21 17 17 32 33 33 8 11 11 10 19 20 19 20 20 3 6 6 12 13 13 22 23 24 23 24 24 4 6 6 15 25 25 16 26 26 16 18 18 14 27 27 14 28 28 4 5 5 29 30 31 30 31 31 131.6573 114.4826 113.8594 116.9045 115.2318 118.8781 119.5724 121.5488 122.4695 124.3611 113.1428 113.237 108.7429 110.3944 108.5492 110.1748 105.4158 119.285 118.1643 122.5506 116.5291 124.7017 118.7691 112.2003 110.7372 110.0623 108.1576 107.4683 108.0662 114.6425 118.8501 126.5064 120.7033 119.8029 119.4933 119.5811 118.7829 121.6353 117.3603 121.2043 121.4266 121.2456 119.2082 119.5462 122.3395 118.5578 119.1027 125.6597 117.6025 116.7376 111.493 111.5481 111.2555 107.9209 107.1785 107.2205 -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 = 0.0001|-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 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 9 9 21 21 8 8 21 21 17 17 8 8 17 17 11 11 32 32 33 33 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 19 19 19 20 20 20 2 2 13 13 2 2 12 12 9 9 25 25 9 9 26 26 16 16 18 18 15 15 18 18 15 15 15 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 17 17 11 11 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 3 6 3 6 12 13 12 13 2 6 4 5 1 6 3 5 3 4 3 4 10 19 20 10 19 20 2 3 2 3 1 4 1 4 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 29 30 31 29 30 -1.139 178.8833 179.1784 -0.7993 179.3873 -0.5149 -0.9285 179.1693 -179.4751 0.5016 0.0617 179.9241 179.5988 -0.0289 -0.299 179.8375 -179.8692 0.0056 -0.1606 179.7142 80.6784 -158.5724 -43.3817 -97.3164 23.4328 138.6235 1.0233 -178.9536 179.2233 -0.7537 -0.9376 178.676 -179.0979 0.5157 -57.4645 -178.4225 62.1521 -178.3233 60.7187 -58.7066 66.7155 -54.2425 -173.6679 179.9784 -0.2682 -0.1134 179.64 -179.9975 0.2996 0.1024 -179.6006 -0.1226 179.8343 -179.8768 0.0802 0.1455 -179.8274 179.8398 -0.1331 0.3565 -179.6003 -178.5817 1.4615 -0.3708 179.602 178.5649 -1.4623 -150.439 -29.7058 89.9727 30.6662 151.3994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61889999999988 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151318 0.000000 4.492910 2.379159 0.000000 2.610498 4.194870 2.456837 0.000000 4.977515 4.744296 2.366061 2.370525 0.000000 2.708540 2.445028 2.456669 2.443037 4.141033 0.000000 3.053339 2.932861 3.836526 3.804527 5.637998 1.498206 0.000000 4.012818 1.390371 1.373535 2.804978 3.606679 1.439614 2.577186 0.000000 6.500384 1.436884 2.919193 5.188681 5.125691 3.814836 4.358921 2.531164 0.000000 3.527297 3.622951 4.634870 4.538241 6.401900 2.505200 1.528565 3.431954 4.942509 0.000000 1.727267 3.680032 2.766814 1.356260 3.581029 1.397491 2.530232 2.400961 4.930850 3.310323 0.000000 7.496263 2.425729 4.216334 6.407490 6.409426 4.820357 5.061153 3.699206 1.409926 5.339767 6.032914 0.000000 7.069782 2.494701 2.913713 5.338706 4.693792 4.513056 5.327946 3.110159 1.404166 6.095539 5.394355 2.439964 0.000000 9.248294 4.240484 5.185174 7.632592 6.876118 6.595583 7.140488 5.238058 2.805792 7.618214 7.614794 2.431002 2.434568 0.000000 8.811690 3.710040 5.181309 7.520491 7.171767 6.130242 6.440799 4.908344 2.423083 6.724092 7.285185 1.393682 2.805370 1.404497 0.000000 8.454031 3.754039 4.195669 6.638716 5.699918 5.892799 6.651202 4.482989 2.417132 7.333866 6.768820 2.799598 1.394954 1.403660 2.422094 0.000000 3.893499 3.625331 1.382386 1.388056 1.384823 2.758928 4.256826 2.350997 4.300375 5.039599 2.321444 5.581329 4.206665 6.489621 6.543659 5.425477 0.000000 10.724494 5.733930 6.565895 9.022054 8.058350 8.083581 8.627289 6.713218 4.299650 9.075998 9.075026 3.798156 3.801452 1.493899 2.514944 2.515302 7.819896 0.000000 2.683750 3.905876 4.552473 4.041522 6.080634 2.151425 1.112590 3.416009 5.322808 2.173478 2.716263 6.081669 6.186915 8.094610 7.445270 7.531647 4.740308 9.577120 0.000000 4.082458 2.597249 4.080668 4.564788 6.118648 2.158576 1.110234 2.734729 3.909467 2.177405 3.401961 4.495642 4.938825 6.584101 5.842337 6.188275 4.770160 8.042769 1.751244 0.000000 5.187818 1.024870 3.283568 4.741401 5.626003 2.583982 2.501626 2.063910 2.098638 3.039559 3.959283 2.584119 3.344387 4.742503 3.955797 4.485534 4.410605 6.207684 3.502641 1.944452 0.000000 4.254121 3.224238 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0.000000 3.172669 2.922069 3.862282 3.847054 5.656889 1.516814 0.000000 4.112439 1.388888 1.366288 2.787034 3.579233 1.451600 2.602298 0.000000 6.613869 1.422999 3.005877 5.233495 5.210887 3.822081 4.314131 2.565393 0.000000 3.923691 3.445632 4.604445 4.697586 6.414460 2.565012 1.554860 3.382277 4.686794 0.000000 1.843080 3.662455 2.743184 1.341838 3.539578 1.406419 2.585886 2.385356 4.946889 3.515927 0.000000 7.612421 2.420461 4.405085 6.533360 6.633407 4.815635 4.916208 3.772337 1.422976 5.083431 6.082182 0.000000 7.242913 2.518101 2.947323 5.380092 4.722703 4.589709 5.405046 3.157085 1.419723 5.841689 5.445431 2.446442 0.000000 9.457142 4.290501 5.401067 7.815306 7.159195 6.682855 7.131572 5.357584 2.870283 7.346658 7.734585 2.463185 2.477825 0.000000 8.962921 3.725740 5.407813 7.691886 7.467475 6.157196 6.323083 5.005771 2.460046 6.445064 7.368988 1.407650 2.825206 1.419012 0.000000 8.653223 3.782702 4.310740 6.747220 5.850628 5.980885 6.704156 4.559734 2.446242 7.050542 6.855792 2.801169 1.410942 1.417454 2.423133 0.000000 3.971420 3.606036 1.366773 1.372442 1.374546 2.765810 4.282438 2.329127 4.369306 5.084917 2.292205 5.759271 4.240907 6.715401 6.773343 5.549694 0.000000 10.966633 5.808781 6.817095 9.249071 8.404533 8.198745 8.636647 6.860415 4.388875 8.813124 9.229238 3.857737 3.869850 1.518800 2.559986 2.561431 8.092965 0.000000 2.632557 3.952387 4.597164 4.037863 6.105404 2.143300 1.103386 3.464091 5.349728 2.174071 2.704920 5.953316 6.397134 8.169448 7.357738 7.716141 4.759334 9.672392 0.000000 4.097848 2.703021 4.142362 4.559183 6.142441 2.169830 1.110577 2.815933 3.957789 2.200468 3.394467 4.348324 5.168549 6.647568 5.736075 6.371617 4.790568 8.118819 1.761339 0.000000 5.229361 1.021004 3.263426 4.689399 5.580221 2.521695 2.423208 2.036368 2.059792 2.828818 3.904723 2.494821 3.377241 4.751909 3.900629 4.505481 4.364753 6.241461 3.473240 1.995376 0.000000 4.708350 2.947874 4.344730 4.932961 6.304752 2.840212 2.222622 3.173425 3.992232 1.105905 3.933639 4.309245 5.143326 6.498472 5.609125 6.263486 5.039023 7.933017 3.111857 2.615484 2.383301 0.000000 4.606849 4.216139 5.628254 5.711668 7.488655 3.516631 2.203693 4.347179 5.369738 1.105283 4.466875 5.519645 6.632698 7.894339 6.848394 7.763094 6.144428 9.317001 2.526319 2.514199 3.415125 1.790674 0.000000 3.497522 4.162088 4.838159 4.498344 6.331157 2.842201 2.193909 3.805218 5.420170 1.103733 3.382216 5.958843 6.433159 8.097701 7.297412 7.684026 5.065823 9.566742 2.502278 3.110640 3.730211 1.781590 1.787881 0.000000 7.467947 2.624202 4.910123 6.782957 7.228897 4.759565 4.517565 4.003908 2.187726 4.565584 6.123390 1.098712 3.444640 3.451668 2.170599 3.899826 6.205832 4.729697 5.513901 3.844017 2.245334 3.847916 4.810109 5.536726 0.000000 6.768418 2.762921 2.230117 4.632558 3.691556 4.327024 5.402720 2.887575 2.166355 5.947256 4.928836 3.429856 1.089763 3.468329 3.914903 2.188906 3.381066 4.749395 6.319434 5.335710 3.757368 5.351999 6.852451 6.394912 4.339930 0.000000 9.760152 4.586060 6.439398 8.665080 8.544497 6.972724 6.949596 5.926856 3.446997 6.966572 8.248065 2.165907 3.921895 2.179778 1.096771 3.422913 7.805997 2.768453 7.960885 6.281302 4.570951 6.127582 7.219615 7.871358 2.483779 5.011536 0.000000 9.252791 4.673360 4.737267 7.124894 5.877318 6.698242 7.567104 5.248907 3.432750 7.952026 7.420160 3.898443 2.162209 2.174011 3.420738 1.097323 5.832727 2.763876 8.552091 7.300372 5.480751 7.177398 8.724729 8.509593 4.997115 2.507363 4.335459 0.000000 11.337450 6.318538 7.005621 9.434991 8.352574 8.629164 9.207656 7.235071 4.907009 9.358252 9.553262 4.611659 4.125208 2.180781 3.430371 2.733095 8.204398 1.104466 10.255031 8.791148 6.866375 8.448733 9.944861 10.024090 5.558776 4.836299 3.759066 2.529206 0.000000 11.511687 6.292070 7.544409 9.952071 9.252963 8.718406 9.004998 7.447735 4.910837 9.031305 9.829218 4.115205 4.628645 2.181535 2.726952 3.434370 8.854587 1.104553 10.056599 8.459434 6.586255 8.104554 9.436961 9.810242 4.811533 5.580698 2.525898 3.759552 1.786237 0.000000 11.394947 6.281156 7.261432 9.674436 8.802784 8.642252 9.074501 7.316808 4.888185 9.398653 9.663879 4.357492 4.363504 2.180386 3.096805 3.091105 8.517588 1.107855 10.062487 8.468690 6.701917 8.591965 9.876989 10.204135 5.187933 5.199816 3.212486 3.195778 1.780439 1.780990 0.000000 5.031751 5.620503 3.264558 2.505400 1.016198 4.708483 6.203808 4.391038 6.197550 6.968696 3.835955 7.618037 5.738877 8.172343 8.478560 6.854776 2.066691 9.403547 6.510220 6.780851 6.422957 6.965222 8.037293 6.761544 8.173889 4.704498 9.552686 6.839490 9.323298 10.259299 9.791119 0.000000 5.957570 4.813691 2.530390 3.265613 1.015625 4.731961 6.228931 3.887720 5.019185 6.941068 4.359450 6.424721 4.274564 6.608912 7.090946 5.239053 2.073358 7.751626 6.792737 6.602195 5.762333 6.691217 8.012778 6.946660 7.148852 3.190592 8.184993 5.117414 7.609745 8.644270 8.137789 1.773181 0.000000 0.7687321 0.1812001 0.1490354 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= 206 206 207 207 207 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 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 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= 10153 NPrTT= 51143 LenC2= 8853 LenP2D= 28407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.34D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.05810056316 -1182.13108244803 -0.072981884872 -1182.38376848999 -0.252686041953 -1182.38512780681 -0.001359316823 -1182.42283555781 -0.037707750998 -1182.42584401159 -0.003008453778 -1182.42607741615 -0.000233404568 -1182.42611037513 -0.000032958979 -1182.42611487004 -0.000004494902 -1182.42613821197 -0.000023341937 -1182.42613851703 -0.000000305063 -1182.42613843912 0.000000077911 -1182.42613872335 -0.000000284225 -1182.42613873384 -0.000000010491 -1182.42613873513 -0.000000001289 -1182.42613873522 -0.000000000087 -1182.42613873519 0.000000000027 -1182.42613874 17 1.178028765044e+03 -5.485295140414e+03 1.769038948225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24321379e+00 3.58990508e-01 -1.47168059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041348673 0.016114344 0.001002143 0.003253161 -0.004245918 -0.002025475 -0.008184666 -0.004240621 0.000136340 0.010832435 -0.009452766 -0.000392927 -0.001606618 0.009098828 -0.004939712 0.004252445 0.001411673 0.005163456 0.000292973 0.006786191 0.012890637 -0.004333032 -0.008947611 -0.001342163 -0.017448637 0.011255310 0.000446048 -0.003880036 0.005691835 -0.006110531 0.035208170 -0.029195076 -0.004116240 -0.003269757 0.001393821 0.001249880 -0.008196481 -0.009131926 0.006009644 0.006798128 -0.002353478 -0.002437088 0.003668718 0.002910308 -0.000957135 0.000496807 -0.001932266 -0.000025889 -0.001419484 0.015002057 0.004506822 0.011405346 -0.003204810 -0.000439018 0.002424326 -0.001204957 -0.004020315 -0.000083114 -0.000335252 -0.000417964 0.000383024 -0.004685261 -0.001251042 0.006261428 -0.001012883 -0.003548103 -0.000234530 0.006954040 0.001358667 -0.002999352 -0.001223253 -0.001146810 -0.003459131 0.005170436 -0.001986751 -0.000476473 0.002722685 -0.001606767 0.003897873 0.002542141 -0.001932461 0.001898804 -0.003970032 0.001348859 -0.000206700 -0.004258121 0.000470420 0.001755894 0.003122163 -0.002762400 0.003644118 0.000730775 0.003883930 -0.008542501 -0.001191373 0.001329073 0.009215533 -0.000321003 0.001662873 0.041348673 0.008137867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.43860784282 -1182.43874443749 -0.000136594668 -1182.43874465425 -0.000000216767 -1182.43877613707 -0.000031482812 -1182.43877532963 0.000000807438 -1182.43877655644 -0.000001226812 -1182.43877658735 -0.000000030912 -1182.43877662731 -0.000000039962 -1182.43877662804 -0.000000000729 -1182.43877662821 -0.000000000165 -1182.43877662819 0.000000000016 -1182.43877663 11 1.177564815548e+03 -5.457177073048e+03 1.755166055421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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 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0.81438 0.72554 0.68311 0.92517 0.90737 0.86644 0.23986 0.19909 0.13748 1.17446 0.81398 0.74770 0.69357 0.81013 0.89515 0.81274 0.05769 0.08710 0.24326 1.17434 0.81409 0.74600 0.55564 0.91921 0.91276 0.79635 0.12065 0.15979 0.27114 1.17435 0.81404 0.75252 0.53780 0.94320 0.91885 0.76530 0.04726 0.12973 0.23980 1.17441 0.81408 0.75639 0.38753 0.89902 0.91049 0.76615 -0.12907 -0.23955 0.20882 1.17440 0.81406 0.75216 0.54123 0.91983 0.92485 0.76602 0.12693 0.10456 0.24823 1.17440 0.81402 0.75077 0.56345 0.91785 0.93058 0.76095 0.06025 0.16074 0.25607 1.17441 0.81431 0.78404 0.22481 0.87819 0.86699 0.79219 0.29673 0.00934 0.18456 1.17420 0.81433 0.72337 0.72949 0.87473 0.93123 0.92399 0.15380 0.25072 0.23441 0.50863 0.24309 0.51435 0.29305 0.49873 0.18175 0.51133 0.27687 0.51072 0.26590 0.50911 0.24871 0.51622 0.26882 0.50687 0.18696 0.51637 0.25406 0.51634 0.25809 0.51016 0.26516 0.51027 0.26712 0.50717 0.25816 0.48782 0.17603 0.48954 0.18392 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 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.052548 -0.460677 -0.137933 -0.005008 -0.587228 0.363245 -0.518809 0.139365 0.447705 -0.672698 -0.335777 -0.469968 -0.322846 0.451720 -0.372279 -0.389074 -0.025579 -0.810282 0.248279 0.192602 0.319515 0.211801 0.223382 0.242185 0.214958 0.306164 0.229569 0.225565 0.224678 0.222605 0.234680 0.336150 0.326537 0.00000 1.32282495e+00 1.57083679e-01 -5.03995505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3623 0.3993 -0.1281 3.3883 -122.5464 -90.0077 -118.6634 0.2459 1.3253 1.8606 -12.1406 20.3982 -8.2576 0.2459 1.3253 1.8606 251.5775 -78.9677 -10.8459 15.1306 -7.8928 -7.1221 25.7948 -5.9403 -6.4341 -0.8469 -7380.8340 -1436.8519 -218.0240 101.0412 31.9999 246.1561 58.0382 9.4266 27.4020 -1384.8243 -1293.9953 -360.3537 16.6745 5.8178 29.8495 0 -1182.4387766 6.434E-9 1.772E-5 -9.0262401,15.1655411,-6.1393011,0.1827915,0.9853373,1.3832963 C01 [X(C13H15Cl1N4)] 1.3228249 0.1570837 -0.0503996 @ -0.000023689 -0.000006958 -0.000000518 0.000039017 -0.000018258 -0.000007887 0.000008890 0.000017540 0.000003379 -0.000005791 0.000062372 -0.000008550 0.000012893 -0.000008787 0.000011616 -0.000008351 0.000022510 0.000005273 0.000008080 -0.000025952 0.000025699 0.000013773 -0.000000347 -0.000010107 -0.000051486 -0.000004346 0.000022179 0.000003737 -0.000002109 -0.000007536 0.000036240 -0.000028805 -0.000006734 0.000016979 0.000000345 -0.000007704 0.000058448 -0.000026182 -0.000002706 -0.000006489 0.000004617 0.000003832 -0.000002416 -0.000007868 0.000002871 0.000005571 0.000030383 0.000011967 -0.000053871 -0.000060741 0.000016852 -0.000004146 0.000004127 -0.000001893 0.000000047 0.000001373 0.000000192 0.000000458 -0.000002767 -0.000014611 -0.000015528 0.000010426 -0.000012423 -0.000011685 0.000008690 -0.000001999 -0.000001143 -0.000019415 -0.000003070 0.000004407 -0.000002432 0.000005318 0.000009354 -0.000002237 -0.000001094 -0.000004288 0.000014523 -0.000012544 -0.000010998 -0.000002387 -0.000004628 -0.000004378 0.000005343 0.000004128 0.000002651 0.000013920 0.000002119 -0.000005324 -0.000007973 0.000002142 -0.000013773 -0.000000018 -0.000008641 0.000011572 0.000016985 0.000003656 -0.000008761 0.000014429 -0.000008577 247.61889999999988 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242427 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61889999999988 0 1 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16147.inp" -scrdir="/scratch/" chk=000242427-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 000242427 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000045 0.103301 0.021553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.178042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.0074037309 218 504 218 69 69 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 0 247.61889999999988 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.242924 0.000000 4.584958 2.377438 0.000000 2.694407 4.175880 2.436958 0.000000 5.027881 4.722039 2.344862 2.338901 0.000000 2.806506 2.437083 2.471457 2.454377 4.140265 0.000000 3.172669 2.922069 3.862282 3.847053 5.656889 1.516813 0.000000 4.112440 1.388888 1.366288 2.787035 3.579234 1.451601 2.602297 0.000000 6.613869 1.422999 3.005877 5.233496 5.210887 3.822082 4.314131 2.565393 0.000000 3.923692 3.445633 4.604445 4.697587 6.414460 2.565012 1.554861 3.382277 4.686794 0.000000 1.843080 3.662456 2.743185 1.341838 3.539578 1.406419 2.585886 2.385356 4.946889 3.515928 0.000000 7.612421 2.420461 4.405085 6.533360 6.633407 4.815635 4.916208 3.772336 1.422976 5.083430 6.082181 0.000000 7.242913 2.518100 2.947323 5.380092 4.722702 4.589709 5.405046 3.157084 1.419724 5.841689 5.445431 2.446442 0.000000 9.457142 4.290500 5.401067 7.815306 7.159195 6.682855 7.131572 5.357583 2.870282 7.346658 7.734584 2.463185 2.477825 0.000000 8.962921 3.725739 5.407813 7.691887 7.467475 6.157196 6.323083 5.005771 2.460046 6.445064 7.368987 1.407650 2.825206 1.419012 0.000000 8.653223 3.782701 4.310740 6.747220 5.850628 5.980886 6.704156 4.559734 2.446242 7.050542 6.855792 2.801170 1.410942 1.417455 2.423133 0.000000 3.971420 3.606036 1.366774 1.372443 1.374546 2.765811 4.282438 2.329128 4.369307 5.084917 2.292205 5.759271 4.240907 6.715401 6.773343 5.549694 0.000000 10.966633 5.808781 6.817095 9.249072 8.404533 8.198746 8.636648 6.860415 4.388875 8.813124 9.229239 3.857737 3.869850 1.518801 2.559986 2.561432 8.092966 0.000000 2.632558 3.952387 4.597164 4.037862 6.105404 2.143299 1.103386 3.464090 5.349728 2.174071 2.704920 5.953315 6.397134 8.169447 7.357737 7.716140 4.759334 9.672392 0.000000 4.097847 2.703021 4.142361 4.559183 6.142441 2.169829 1.110577 2.815933 3.957789 2.200468 3.394467 4.348324 5.168549 6.647568 5.736075 6.371617 4.790568 8.118819 1.761338 0.000000 5.229362 1.021004 3.263426 4.689400 5.580221 2.521695 2.423209 2.036368 2.059792 2.828819 3.904723 2.494820 3.377240 4.751908 3.900628 4.505481 4.364754 6.241461 3.473240 1.995377 0.000000 4.708350 2.947875 4.344730 4.932962 6.304751 2.840212 2.222622 3.173425 3.992232 1.105904 3.933639 4.309245 5.143326 6.498472 5.609125 6.263487 5.039023 7.933018 3.111856 2.615483 2.383301 0.000000 4.606850 4.216139 5.628253 5.711668 7.488654 3.516631 2.203694 4.347179 5.369738 1.105282 4.466874 5.519644 6.632698 7.894338 6.848393 7.763093 6.144428 9.317001 2.526319 2.514199 3.415125 1.790673 0.000000 3.497522 4.162089 4.838159 4.498345 6.331158 2.842201 2.193909 3.805218 5.420170 1.103733 3.382216 5.958843 6.433159 8.097701 7.297412 7.684027 5.065823 9.566743 2.502277 3.110638 3.730211 1.781589 1.787881 0.000000 7.467947 2.624202 4.910123 6.782957 7.228897 4.759566 4.517566 4.003908 2.187726 4.565584 6.123390 1.098711 3.444639 3.451667 2.170598 3.899826 6.205833 4.729696 5.513901 3.844018 2.245334 3.847917 4.810109 5.536727 0.000000 6.768418 2.762920 2.230117 4.632559 3.691557 4.327024 5.402720 2.887574 2.166355 5.947255 4.928836 3.429856 1.089763 3.468328 3.914903 2.188905 3.381066 4.749395 6.319434 5.335710 3.757367 5.351999 6.852450 6.394912 4.339929 0.000000 9.760152 4.586060 6.439397 8.665081 8.544497 6.972724 6.949596 5.926856 3.446997 6.966571 8.248065 2.165908 3.921895 2.179779 1.096771 3.422914 7.805997 2.768453 7.960885 6.281302 4.570950 6.127582 7.219615 7.871357 2.483778 5.011536 0.000000 9.252791 4.673359 4.737267 7.124894 5.877318 6.698242 7.567104 5.248907 3.432750 7.952025 7.420160 3.898443 2.162209 2.174010 3.420738 1.097322 5.832727 2.763876 8.552090 7.300372 5.480750 7.177398 8.724728 8.509593 4.997114 2.507363 4.335459 0.000000 11.337449 6.318537 7.005620 9.434991 8.352574 8.629164 9.207656 7.235070 4.907009 9.358252 9.553262 4.611660 4.125208 2.180781 3.430371 2.733095 8.204398 1.104467 10.255030 8.791148 6.866374 8.448733 9.944860 10.024090 5.558776 4.836298 3.759067 2.529206 0.000000 11.511687 6.292070 7.544409 9.952072 9.252963 8.718407 9.004998 7.447735 4.910838 9.031305 9.829219 4.115206 4.628646 2.181535 2.726952 3.434371 8.854588 1.104553 10.056599 8.459434 6.586255 8.104555 9.436961 9.810242 4.811533 5.580698 2.525899 3.759552 1.786238 0.000000 11.394947 6.281156 7.261432 9.674436 8.802784 8.642252 9.074502 7.316808 4.888184 9.398653 9.663879 4.357493 4.363504 2.180386 3.096805 3.091106 8.517588 1.107855 10.062487 8.468691 6.701916 8.591966 9.876988 10.204135 5.187932 5.199816 3.212487 3.195778 1.780439 1.780990 0.000000 5.031751 5.620503 3.264558 2.505401 1.016198 4.708484 6.203808 4.391038 6.197551 6.968697 3.835955 7.618037 5.738877 8.172342 8.478559 6.854776 2.066690 9.403547 6.510220 6.780851 6.422957 6.965222 8.037293 6.761545 8.173889 4.704498 9.552686 6.839490 9.323297 10.259300 9.791119 0.000000 5.957570 4.813690 2.530390 3.265613 1.015625 4.731961 6.228930 3.887720 5.019185 6.941068 4.359450 6.424721 4.274563 6.608911 7.090946 5.239052 2.073357 7.751626 6.792737 6.602194 5.762332 6.691217 8.012777 6.946660 7.148852 3.190592 8.184993 5.117414 7.609745 8.644270 8.137788 1.773180 0.000000 C13H15ClN4 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 0 247.61889999999988 AuxInfo=1/0/N:10,18,7,15,16,12,13,14,9,6,11,8,17,1,5,2,4,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:33ClNN2N2NC3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3s6;s2;s7;s1s4s6;s9;s9;;s12s14;s13s14;s3s4s5;s14;s7;s7;s2;s10;s10;s10;s12;s13;s15;s16;s18;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7687320 0.1812001 0.1490354 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= 10153 NPrTT= 51143 LenC2= 8853 LenP2D= 28407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.34D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1182.09413625858 -1182.14530594716 -0.051169688579 -1182.38869777900 -0.243391831841 -1182.39749997686 -0.008802197864 -1182.43490229990 -0.037402323040 -1182.43835651646 -0.003454216560 -1182.43867691474 -0.000320398279 -1182.43870644226 -0.000029527519 -1182.43871449017 -0.000008047911 -1182.43879280981 -0.000078319642 -1182.43879300896 -0.000000199151 -1182.43879302098 -0.000000012013 -1182.43879323658 -0.000000215605 -1182.43879324953 -0.000000012949 -1182.43879325104 -0.000000001510 -1182.43879325112 -0.000000000083 -1182.43879325114 -0.000000000022 -1182.43879325 17 1.177564767105e+03 -5.457176952569e+03 1.755165988482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 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= 1.03D-14 1.00D-09 XBig12= 6.99D+02 2.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.34D+02 2.19D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.90D-01 1.21D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.91D-04 3.20D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.11D-08 2.89D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.00D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.61D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.20D-15 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.731 -1.870 204.242 1.349 7.434 86.074 528.707 -12.597 417.867 4.255 26.830 132.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.400S 2018-01-17T10:39:16.000+01:00 -100.69589 -14.04673 -14.01954 -14.00006 -13.99810 -10.01241 -9.99771 -9.99508 -9.95450 -9.92726 -9.91701 -9.91198 -9.91002 -9.90581 -9.90192 -9.89666 -9.89606 -9.89200 -9.17492 -7.00042 -6.98741 -6.98652 -0.93428 -0.89076 -0.84007 -0.81740 -0.77589 -0.76150 -0.73229 -0.69908 -0.67606 -0.67016 -0.62967 -0.60736 -0.58567 -0.56023 -0.55159 -0.54163 -0.50764 -0.50447 -0.47331 -0.45348 -0.43841 -0.42266 -0.41684 -0.40617 -0.40546 -0.39215 -0.38532 -0.37383 -0.37307 -0.36910 -0.35989 -0.35306 -0.33832 -0.32925 -0.31733 -0.31635 -0.31210 -0.30553 -0.29856 -0.26377 -0.25877 -0.25430 -0.24756 -0.22572 -0.20788 -0.20388 -0.18061 -0.05982 -0.04257 -0.03637 -0.01429 -0.01007 0.03900 0.06286 0.07849 0.08806 0.09656 0.10292 0.10808 0.11076 0.12011 0.13258 0.13669 0.14940 0.15123 0.15330 0.15607 0.16362 0.16790 0.17124 0.17850 0.18133 0.18607 0.20020 0.20888 0.21669 0.22328 0.23269 0.24582 0.24861 0.25034 0.25855 0.26520 0.26799 0.27244 0.28100 0.28785 0.29545 0.29840 0.31721 0.32922 0.33232 0.33456 0.34510 0.35106 0.35555 0.35909 0.36227 0.37343 0.38381 0.38796 0.39355 0.39548 0.40125 0.40696 0.41557 0.42105 0.42380 0.42707 0.43872 0.43948 0.45298 0.47007 0.48521 0.49344 0.51142 0.51981 0.52715 0.53067 0.54379 0.56171 0.58102 0.58614 0.60766 0.61511 0.63015 0.63344 0.64879 0.66068 0.69145 0.70517 0.71595 0.73406 0.73960 0.74873 0.76297 0.78759 0.79313 0.83004 0.84915 0.87440 0.89140 0.90108 0.90740 0.91305 0.93055 0.95349 0.97008 0.98706 0.99341 1.02536 1.03979 1.04334 1.05444 1.07336 1.07830 1.09285 1.09371 1.10361 1.11031 1.14078 1.16036 1.16634 1.19382 1.24100 1.27090 1.30123 1.34297 1.36673 1.39862 1.42288 1.47567 1.49351 1.56059 5.89058 5.92147 5.93103 8.85931 22.29679 22.36091 22.45324 22.54721 22.56707 22.57808 22.58141 22.61559 22.64415 22.65770 22.70851 22.72346 22.78576 31.45318 31.50594 31.54240 31.57026 217.76634 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 Cl N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.052565 -0.460703 -0.137896 -0.004995 -0.587191 0.363297 -0.518850 0.139303 0.447741 -0.672694 -0.335800 -0.469924 -0.322865 0.451696 -0.372256 -0.389057 -0.025622 -0.810291 0.248293 0.192607 0.319522 0.211817 0.223379 0.242190 0.214936 0.306151 0.229563 0.225549 0.224679 0.222610 0.234680 0.336150 0.326544 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 N N N N C C C C C C C C C C C C C -0.052565 -0.141181 -0.137896 -0.004995 0.075503 0.363297 -0.077950 0.139303 0.447741 0.004693 -0.335800 -0.254987 -0.016714 0.451696 -0.142693 -0.163507 -0.025622 -0.128322 0.00000 1.31453046e+00 -2.17607640e-01 4.20582459e-02 3.07730734e+02 -1.86983396e+00 2.04242157e+02 1.34873328e+00 7.43379811e+00 8.60736847e+01 -6.3049 -0.3484 0.0007 0.0007 0.0016 6.3098 29.1083 30.7280 37.5389 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 28.9353 30.6917 37.5026 54.9342 69.1297 86.8688 127.6062 172.7992 185.5923 200.1229 209.7953 225.9302 234.9902 269.9134 324.2249 335.6795 355.2090 396.7084 409.9646 417.8707 452.7410 480.9844 509.9551 516.3059 518.1274 554.4604 582.4309 613.2360 630.2670 682.9004 698.7596 717.5729 726.1839 756.0059 772.6045 781.7354 811.8506 818.9540 853.0651 879.8496 941.8916 944.2511 979.2472 986.8424 990.1262 1008.4227 1046.7155 1048.4539 1063.7791 1075.5078 1123.5052 1163.0242 1191.3271 1223.8919 1241.3371 1257.3811 1282.4799 1311.0050 1313.3124 1333.6779 1360.2472 1391.2037 1397.5446 1409.5495 1420.9431 1453.5531 1471.1402 1472.9788 1474.0463 1481.6658 1487.9729 1500.5591 1513.1396 1540.9128 1581.1208 1602.0868 1614.8065 1629.0176 2960.8970 2971.8181 2981.3836 3052.1619 3054.1282 3077.6202 3081.7521 3090.5540 3099.9222 3121.9917 3134.0852 3200.3140 3547.6913 3564.6032 3723.0723 1.6738 1.6981 4.2710 3.4189 3.6762 4.6013 4.1868 5.5398 3.4880 1.3761 4.3874 5.3068 4.1540 4.7024 3.1634 3.4258 3.1318 5.0029 3.1690 5.0300 1.2060 4.2173 2.2560 3.1209 1.2294 4.5170 1.8543 2.5873 6.5762 5.7281 9.8144 3.0487 5.0439 3.7159 7.1366 1.5481 4.6619 1.5072 1.2884 4.7400 1.3598 2.8382 2.2942 1.4711 1.3226 2.8966 1.5850 2.9450 1.9161 1.6078 1.3296 3.3651 1.1160 2.6415 1.4684 2.7146 3.0806 1.5495 1.6630 2.9745 4.3595 1.1954 1.2286 4.1311 3.2052 4.4770 1.0444 1.0636 1.1745 1.2856 1.3063 1.6726 2.3471 3.1089 6.2587 2.2811 1.9852 6.3807 1.0699 1.0388 1.0361 1.0948 1.0919 1.0983 1.0996 1.1003 1.0880 1.0909 1.0957 1.0937 1.0747 1.0443 1.1059 0.0008 0.0009 0.0035 0.0061 0.0104 0.0205 0.0402 0.0975 0.0708 0.0325 0.1138 0.1596 0.1351 0.2018 0.1959 0.2274 0.2328 0.4639 0.3138 0.5175 0.1456 0.5748 0.3457 0.4902 0.1945 0.8182 0.3706 0.5733 1.5391 1.5739 2.8234 0.9249 1.5672 1.2513 2.5099 0.5574 1.8104 0.5956 0.5524 2.1619 0.7107 1.4910 1.2962 0.8441 0.7640 1.7355 1.0232 1.9073 1.2775 1.0958 0.9888 2.6818 0.9332 2.3313 1.3332 2.5287 2.9853 1.5691 1.6899 3.1173 4.7525 1.3632 1.4139 4.8359 3.8129 5.5732 1.3317 1.3596 1.5036 1.6628 1.7040 2.2189 3.1663 4.3493 9.2186 3.4495 3.0500 9.9763 5.5262 5.4056 5.4259 6.0087 6.0007 6.1291 6.1530 6.1921 6.1597 6.2647 6.3409 6.5998 7.9697 7.8179 9.0319 0.2845 0.3863 0.0667 1.1544 1.2527 0.1466 0.0382 0.8883 1.8176 1.0641 2.3712 6.9098 3.3894 5.1689 5.2321 1.8884 0.0514 6.2089 0.6475 1.1842 282.0680 6.6846 52.9396 2.5008 7.4862 5.5785 14.0846 28.4464 0.0183 11.3847 0.4365 0.5282 5.5969 3.1729 18.2101 4.1435 26.0293 55.0174 23.2893 56.4463 3.4475 8.6714 5.1395 4.8725 4.8894 2.2926 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