Gaussian 09 GINC-KIMIK2031 CBGUSER 000240900 EM64L-G09RevD.01 22-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 275.62899999999985 0 1 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29777.inp" -scrdir="/scratch/" chk=000240900.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 000240900 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 35 16 14 14 14 14 12 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 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 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 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 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 12 11 19 8 10 23 8 18 12 18 18 36 37 8 9 12 13 21 22 11 14 15 24 25 26 16 27 17 28 17 29 30 20 31 32 33 34 35 1.728 1.3787 1.465 1.3889 1.4309 1.0312 1.3746 1.382 1.3572 1.3872 1.3863 1.0107 1.0094 1.4409 1.4983 1.3963 1.5287 1.1122 1.1105 1.432 1.396 1.392 1.0956 1.0946 1.0985 1.4036 1.0942 1.4037 1.0848 1.3915 1.0885 1.0892 1.5154 1.1034 1.1037 1.0965 1.0996 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 8 10 8 12 18 18 36 8 8 9 3 3 4 7 7 7 13 13 21 3 3 11 2 2 10 1 1 5 9 9 9 24 24 25 10 10 16 11 11 17 14 14 17 15 15 16 4 4 5 2 2 2 20 20 31 19 19 19 33 33 34 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 23 23 18 18 36 37 37 9 12 12 4 7 7 13 21 22 21 22 22 11 14 14 10 15 15 5 7 7 24 25 26 25 26 26 16 27 27 17 28 28 17 29 29 16 30 30 5 6 6 20 31 32 31 32 32 33 34 35 34 35 35 118.1014 126.5461 116.8743 114.8686 117.1081 115.4918 118.2974 118.5751 117.0224 122.5081 115.6271 121.8477 119.0464 119.374 121.573 111.644 110.1727 110.785 109.8163 110.1537 104.0048 117.097 124.3076 118.5224 112.9859 125.7439 121.2686 115.0845 119.8375 125.0748 111.8359 111.4329 110.8476 108.0188 106.9899 107.4991 120.0681 120.2403 119.6909 118.8954 121.5167 119.5869 120.7076 119.0828 120.2095 120.5346 119.234 120.2314 125.0058 117.519 117.4475 102.9954 108.382 108.1643 113.0097 112.9028 110.891 111.2858 111.2571 111.5478 107.8784 107.9575 106.7046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 10 10 23 23 8 8 23 23 18 18 8 8 18 18 12 12 36 36 37 37 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 21 21 21 22 22 22 3 3 14 14 3 3 11 11 2 2 10 10 10 10 27 27 11 11 28 28 14 14 29 29 2 2 2 31 31 31 32 32 32 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 19 19 19 8 8 8 8 10 10 10 10 8 8 18 18 12 12 18 18 18 18 18 18 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 10 15 20 31 32 4 7 4 7 11 14 11 14 3 7 5 6 1 7 4 6 4 5 4 5 3 4 3 4 13 21 22 13 21 22 1 5 1 5 24 25 26 24 25 26 24 25 26 2 15 2 15 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 35 178.1474 -1.4065 -179.0956 -59.1338 61.1644 5.2045 -175.72 169.4553 -11.4692 148.7511 -34.4112 -15.7715 161.0662 179.1017 0.0473 3.056 -174.9743 179.7125 0.365 -3.2674 174.7641 -167.5407 14.2773 -15.8005 166.0174 -0.1082 178.9431 178.4109 -2.5377 92.7356 -144.9651 -30.4324 -85.6926 36.6067 151.1394 -176.9672 2.3515 1.5626 -179.1186 -58.1602 -179.1772 61.1431 179.3362 58.3192 -61.3606 65.3659 -55.6511 -175.3309 -2.1723 177.404 -179.1996 0.3768 -177.4288 2.8652 -0.6329 179.6611 179.6629 -0.6957 0.1434 179.7848 0.3795 -179.6863 -179.9129 0.0213 -0.4112 179.6593 179.9404 0.0109 0.1559 -179.9153 -179.7776 0.1512 -177.0933 -56.756 62.2703 66.1872 -173.4755 -54.4492 -60.6815 59.6558 178.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10998 LenP2D= 34847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00506 0.00577 0.00819 0.00903 0.01381 0.01532 0.01641 0.01735 0.01769 0.01832 0.01844 0.01875 0.01905 0.01942 0.01952 0.02050 0.02086 0.02105 0.02111 0.02126 0.02143 0.02145 0.02175 0.02206 0.04023 0.04497 0.05426 0.05446 0.05459 0.05638 0.05690 0.05786 0.05849 0.09553 0.11008 0.12976 0.13472 0.14373 0.15832 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16017 0.16095 0.16153 0.17184 0.21903 0.22001 0.22452 0.22515 0.23148 0.24534 0.24918 0.24988 0.24998 0.25000 0.25039 0.25091 0.25269 0.26562 0.28473 0.29688 0.31166 0.32384 0.32545 0.32809 0.33273 0.33317 0.33758 0.33850 0.33963 0.34127 0.34145 0.34234 0.34432 0.34932 0.35017 0.35494 0.37051 0.38050 0.39110 0.40073 0.41668 0.42825 0.43923 0.44390 0.45183 0.45926 0.45997 0.46066 0.46284 0.46643 0.47620 0.47726 0.48766 0.49006 0.50601 0.51922 0.58778 RFO step: Lambda=-1.18524286D-06. 1 2 3 0.00207264 0.00000377 0.00000000 0.00000289 0.00000225 0.00000225 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.48556 2.66940 2.78665 2.61718 2.67282 1.93519 2.58404 2.58309 2.53625 2.59397 2.59847 1.92029 1.91923 2.74261 2.86596 2.65649 2.93751 2.08558 2.09759 2.71026 2.67353 2.65830 2.08909 2.08912 2.08618 2.67352 2.05977 2.67764 2.06698 2.66463 2.06977 2.06942 2.88420 2.09543 2.09536 2.08796 2.08588 2.08554 2.06627 2.29095 2.03264 1.95960 2.03835 2.01167 2.07499 2.08690 2.12130 2.13353 1.97422 2.17507 2.08273 2.05986 2.14060 1.97757 1.89765 1.92469 1.89617 1.91848 1.84413 2.00485 2.20644 2.07189 1.98631 2.18218 2.11470 2.00076 2.07444 2.20796 1.95592 1.93003 1.92361 1.88553 1.88043 1.88610 2.09388 2.06168 2.12762 2.08393 2.10737 2.09189 2.10911 2.07973 2.09435 2.09287 2.08673 2.10359 2.19348 2.05280 2.03690 1.86830 1.90453 1.90319 1.94433 1.94490 1.89780 1.92035 1.93201 1.93397 1.89154 1.89089 1.89396 -3.13252 0.00727 3.14077 -1.03613 1.03456 -0.00906 3.13293 3.13222 -0.00897 3.13382 -0.00549 -0.00747 3.13640 -3.13364 0.00753 0.00381 -3.13806 3.13384 -0.00214 -0.00660 3.13526 3.14080 -0.00104 0.00148 -3.14036 0.01300 -3.12817 3.12675 -0.01443 1.40335 -2.76970 -0.75540 -1.70711 0.40302 2.41732 -3.12394 0.01182 -0.01097 3.12479 -1.02136 -3.12622 1.07262 -3.13233 1.04600 -1.03835 1.14078 -0.96407 -3.04842 -0.00030 -3.14017 3.13920 -0.00067 3.14016 -0.00066 0.00093 -3.13989 -3.13945 0.00115 0.00022 3.14082 -0.00076 -3.14147 3.14003 -0.00068 -0.00002 3.14099 -3.14063 0.00038 0.00029 -3.14071 3.14099 -0.00001 -3.12751 -1.03723 1.06496 1.07489 -3.11802 -1.01583 -1.04804 1.04224 -3.13875 -0.00016 0.00009 -0.00001 0.00017 0.00004 0.00002 0.00000 0.00007 0.00005 -0.00014 0.00003 -0.00006 -0.00007 0.00002 0.00006 -0.00001 0.00004 -0.00002 -0.00005 -0.00013 0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00003 -0.00010 0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00018 0.00032 -0.00013 -0.00019 0.00001 -0.00002 -0.00005 -0.00004 0.00009 0.00007 0.00003 -0.00011 0.00021 -0.00014 -0.00006 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00019 0.00023 -0.00004 -0.00005 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00002 0.00003 0.00004 0.00004 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00011 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00001 0.00002 -0.00004 0.00006 0.00007 -0.00003 0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00014 0.00014 0.00005 0.00006 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00010 0.00000 0.00000 -0.00007 0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00008 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00006 0.00008 0.00007 -0.00005 -0.00003 0.00006 -0.00008 0.00002 -0.00003 -0.00008 -0.00009 0.00004 -0.00003 0.00022 0.00005 -0.00006 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00008 -0.00011 0.00000 0.00003 0.00010 0.00008 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00010 -0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00017 0.00002 0.00003 0.00002 0.00003 0.00008 0.00003 -0.00021 0.00014 0.00018 0.00008 0.00119 0.00064 -0.00052 -0.00106 -0.00197 -0.00253 -0.00032 -0.00088 -0.00015 0.00042 -0.00002 -0.00025 0.00027 0.00010 -0.00024 -0.00001 0.00062 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0.00196 0.00169 0.00088 0.00016 0.00119 -0.00213 0.00013 0.00064 -0.00157 0.00173 0.00327 0.00025 -0.00116 -0.00418 -0.00090 -0.00019 -0.00164 -0.00093 0.00068 0.00049 0.00097 0.00149 0.00130 0.00178 0.00104 0.00051 0.00030 -0.00022 0.00006 0.00039 0.00027 0.00041 0.00074 0.00063 -0.00032 0.00001 -0.00010 0.00091 -0.00026 0.00116 -0.00001 0.00016 0.00095 -0.00012 0.00067 -0.00136 -0.00100 -0.00006 0.00031 0.00031 -0.00030 -0.00050 -0.00111 0.00025 0.00023 -0.00011 -0.00013 -0.00038 -0.00036 0.00023 0.00025 -0.00025 -0.00049 0.00013 -0.00031 -0.00055 0.00008 -0.00023 -0.00047 0.00015 3.48431 2.66957 2.78681 2.61751 2.67289 1.93523 2.58394 2.58318 2.53660 2.59358 2.59867 1.92018 1.91912 2.74261 2.86624 2.65654 2.93762 2.08551 2.09743 2.71003 2.67361 2.65841 2.08914 2.08916 2.08614 2.67343 2.05973 2.67743 2.06707 2.66479 2.06977 2.06941 2.88420 2.09548 2.09541 2.08806 2.08579 2.08545 2.06570 2.29179 2.03238 1.95901 2.03829 2.01157 2.07472 2.08664 2.12182 2.13396 1.97441 2.17443 2.08311 2.05960 2.14048 1.97755 1.89736 1.92446 1.89619 1.91840 1.84476 2.00440 2.20689 2.07189 1.98630 2.18223 2.11466 2.00082 2.07458 2.20776 1.95563 1.92962 1.92360 1.88565 1.88076 1.88641 2.09392 2.06147 2.12780 2.08403 2.10726 2.09190 2.10907 2.07966 2.09446 2.09280 2.08659 2.10380 2.19374 2.05252 2.03692 1.86848 1.90446 1.90302 1.94439 1.94509 1.89761 1.91947 1.93218 1.93399 1.89172 1.89102 1.89436 -3.13141 0.00961 3.13937 -1.03740 1.03292 -0.00781 3.13487 3.13040 -0.01010 3.13281 -0.00677 -0.00551 3.13809 -3.13276 0.00770 0.00499 -3.14019 3.13397 -0.00150 -0.00817 3.13698 -3.13912 -0.00079 0.00032 3.13865 0.01210 -3.12836 3.12511 -0.01536 1.40403 -2.76921 -0.75443 -1.70563 0.40432 2.41910 -3.12290 0.01234 -0.01067 3.12457 -1.02131 -3.12584 1.07289 -3.13192 1.04674 -1.03772 1.14047 -0.96406 -3.04852 0.00061 -3.14043 3.14036 -0.00068 3.14033 0.00029 0.00081 -3.13922 -3.14081 0.00015 0.00016 3.14112 -0.00044 3.14142 3.13953 -0.00179 0.00023 3.14122 -3.14074 0.00025 -0.00009 -3.14108 3.14123 0.00024 -3.12777 -1.03772 1.06510 1.07458 -3.11857 -1.01575 -1.04827 1.04177 -3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000058 0.007659 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.634651e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 12 11 19 8 10 23 8 18 12 18 18 36 37 8 9 12 13 21 22 11 14 15 24 25 26 16 27 17 28 17 29 30 20 31 32 33 34 35 1.8445 1.4126 1.4746 1.385 1.4144 1.0241 1.3674 1.3669 1.3421 1.3727 1.3751 1.0162 1.0156 1.4513 1.5166 1.4058 1.5545 1.1036 1.11 1.4342 1.4148 1.4067 1.1055 1.1055 1.104 1.4148 1.09 1.4169 1.0938 1.4101 1.0953 1.0951 1.5263 1.1089 1.1088 1.1049 1.1038 1.1036 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 8 10 8 12 18 18 36 8 8 9 3 3 4 7 7 7 13 13 21 3 3 11 2 2 10 1 1 5 9 9 9 24 24 25 10 10 16 11 11 17 14 14 17 15 15 16 4 4 5 2 2 2 20 20 31 19 19 19 33 33 34 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 23 23 18 18 36 37 37 9 12 12 4 7 7 13 21 22 21 22 22 11 14 14 10 15 15 5 7 7 24 25 26 25 26 26 16 27 27 17 28 28 17 29 29 16 30 30 5 6 6 20 31 32 31 32 32 33 34 35 34 35 35 118.3888 131.2618 116.4616 112.2766 116.7888 115.2602 118.888 119.5704 121.5415 122.2422 113.1143 124.6225 119.3318 118.021 122.6472 113.3064 108.7272 110.2767 108.6426 109.9207 105.6607 114.8695 126.4198 118.7105 113.807 125.0298 121.1632 114.6354 118.8569 126.5069 112.0662 110.5824 110.215 108.0329 107.7407 108.0655 119.9704 118.1257 121.9039 119.4002 120.7432 119.8566 120.8432 119.1596 119.9972 119.9125 119.561 120.5266 125.6771 117.6168 116.706 107.0458 109.1214 109.0445 111.402 111.4343 108.736 110.0279 110.6962 110.8086 108.3775 108.3398 108.5159 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 19 19 11 11 11 10 10 23 23 8 8 23 23 18 18 8 8 18 18 12 12 36 36 37 37 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 21 21 21 22 22 22 3 3 14 14 3 3 11 11 2 2 10 10 10 10 27 27 11 11 28 28 14 14 29 29 2 2 2 31 31 31 32 32 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 11 11 19 19 19 8 8 8 8 10 10 10 10 8 8 18 18 12 12 18 18 18 18 18 18 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 15 20 31 32 4 7 4 7 11 14 11 14 3 7 5 6 1 7 4 6 4 5 4 5 3 4 3 4 13 21 22 13 21 22 1 5 1 5 24 25 26 24 25 26 24 25 26 2 15 2 15 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 -179.4804 0.4164 179.9526 -59.3659 59.2757 -0.5193 179.5038 179.4629 -0.514 179.5546 -0.3146 -0.4281 179.7026 -179.5442 0.4315 0.2181 -179.7973 179.5556 -0.1224 -0.3783 179.637 -180.0454 -0.0594 0.0849 180.0708 0.7451 -179.231 179.1495 -0.8266 80.4062 -158.692 -43.281 -97.8105 23.0913 138.5023 -178.9884 0.6774 -0.6283 179.0375 -58.5198 -179.1193 61.4566 -179.4694 59.9311 -59.493 65.3621 -55.2374 -174.6615 -0.0173 -179.9185 179.8628 -0.0384 179.9181 -0.0376 0.0533 -179.9024 -179.8773 0.0658 0.0124 179.9555 -0.0434 180.0072 179.9106 -0.0388 -0.0012 179.9654 -179.9448 0.0218 0.0167 -179.9496 179.9657 -0.0006 -179.1933 -59.429 61.0177 61.5864 -178.6493 -58.2025 -60.0482 59.7161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 275.62899999999985 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.206933 0.000000 5.150199 2.622680 0.000000 4.493115 4.771156 2.381624 0.000000 2.610788 6.609030 4.195011 2.456369 0.000000 4.977730 7.081053 4.746626 2.366899 2.370454 0.000000 2.708596 4.659587 2.443038 2.457599 2.443256 4.142225 0.000000 4.014231 3.896693 1.388854 1.374569 2.806188 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4.048873 6.219961 4.839278 6.778252 6.201333 7.931578 2.176830 1.103798 5.352271 4.050796 3.652385 3.587880 3.588332 5.012700 6.970844 4.680018 7.865091 6.961335 3.106511 2.538936 1.791144 0.000000 7.806897 2.677253 4.610451 6.913542 8.105011 9.217007 5.701341 5.672605 4.677818 4.888691 4.022644 7.061114 4.660767 6.240796 4.842419 6.791987 6.207234 7.977679 2.178113 1.103618 5.256552 3.759397 3.681783 4.445338 4.236027 5.742512 6.996082 4.674234 7.879169 6.962765 2.530567 3.107698 1.790573 1.791661 0.000000 5.032563 8.202193 5.618491 3.265246 2.505560 1.016174 4.709047 4.391343 6.205196 6.184447 7.614349 3.836497 6.978434 5.760123 8.501888 6.893066 8.183278 2.067229 9.676526 10.244413 6.512353 6.774824 6.442677 6.987632 8.044365 6.771592 4.730506 9.573877 6.904683 9.073780 10.100725 10.074460 11.343783 9.986209 10.035298 0.000000 5.959324 7.253436 4.814456 2.531213 3.265892 1.015615 4.733622 3.889381 6.229622 5.009531 6.430452 4.360559 6.947686 4.296723 7.125609 5.280739 6.629572 2.073785 8.701427 9.491439 6.794210 6.594763 5.777119 6.708522 8.019228 6.950609 3.214131 8.217147 5.185278 7.451299 9.042700 9.018912 10.561465 9.339694 9.383267 1.773087 0.000000 0.4416552 0.1906316 0.1354322 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10982 LenP2D= 34723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1296.41502818323 -1296.48275764629 -0.067729463059 -1296.75831915215 -0.275561505854 -1296.76401804194 -0.005698889790 -1296.80841900269 -0.044400960757 -1296.81180295263 -0.003383949937 -1296.81208785264 -0.000284900006 -1296.81213451638 -0.000046663749 -1296.81214075106 -0.000006234674 -1296.81215243156 -0.000011680506 -1296.81215275611 -0.000000324546 -1296.81215270773 0.000000048376 -1296.81215298224 -0.000000274502 -1296.81215298924 -0.000000007004 -1296.81215299022 -0.000000000978 -1296.81215299030 -0.000000000083 -1296.81215299030 0.000000000003 -1296.81215299 17 1.291970934577e+03 -6.333472852408e+03 2.099132514613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84012770e+00 4.53495075e-01 2.48490088e-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 34 35 36 37 17 8 7 7 7 7 6 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 1 1 0.033678619 0.028638929 -0.001151109 0.003095802 0.010570192 -0.000370420 -0.007046595 -0.000472201 0.005789453 0.009240844 -0.000954864 0.000085251 -0.007150092 -0.011947736 0.000729726 -0.001812047 0.010122335 0.003938110 -0.005158458 -0.000634345 -0.005365191 0.008401899 -0.008327720 0.000418647 -0.001947828 0.004754883 -0.014146750 0.004755168 0.010984063 -0.002755525 0.016613969 -0.006470697 -0.004034769 -0.023333698 -0.038681514 0.006604058 0.000712332 0.006548076 0.005837901 0.009932319 -0.011835655 -0.004125851 -0.005763530 -0.000652645 0.000817466 0.003937362 -0.008640720 -0.001205950 -0.012152097 -0.004021471 0.001927177 -0.002973218 0.013647194 -0.005509732 0.009883065 0.002168160 -0.000632345 -0.003332635 0.009122480 0.001878931 -0.001927237 -0.001635288 0.004020923 0.000364438 -0.000255322 0.000986662 -0.000236949 -0.008138986 0.002989263 -0.005761510 -0.002369134 0.002959716 -0.001815319 0.006732550 -0.002298517 0.003367693 0.000054811 0.001605492 -0.001726204 0.003762767 0.001530230 -0.004881966 0.003375703 0.001191811 -0.000128577 -0.004339230 -0.000768079 -0.003654017 -0.002332432 0.000281049 -0.004817029 0.001304232 -0.000004128 -0.004240923 0.001355938 0.001460990 -0.004597042 0.003518383 0.001077273 0.000731417 -0.001976478 0.003518413 -0.000192768 -0.000825739 -0.004378187 0.008597038 0.001565416 -0.000889895 -0.008662225 -0.003713934 -0.002012094 0.038681514 0.008056246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.82764601815 -1296.82768390253 -0.000037884376 -1296.82768344983 0.000000452696 -1296.82768414419 -0.000000694361 -1296.82768415892 -0.000000014722 -1296.82768416967 -0.000000010758 -1296.82768417007 -0.000000000397 -1296.82768417011 -0.000000000037 -1296.82768417012 -0.000000000014 -1296.82768417 9 1.291460899149e+03 -6.304244517481e+03 2.084767026690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V -100.691722 -18.804107 -14.037625 -14.015796 -13.996003 -13.993853 -10.008208 -9.992220 -9.990606 -9.969351 -9.967576 -9.952397 -9.922245 -9.910130 -9.909400 -9.905691 -9.904074 -9.899932 -9.896577 -9.889765 -9.170742 -6.996229 -6.983243 -6.982351 -0.978486 -0.929515 -0.884706 -0.835892 -0.812899 -0.772921 -0.756883 -0.726893 -0.715552 -0.682173 -0.667287 -0.656846 -0.608189 -0.592984 -0.588093 -0.552505 -0.548009 -0.537677 -0.510910 -0.501479 -0.483223 -0.466120 -0.446081 -0.441796 -0.437530 -0.416541 -0.407768 -0.404646 -0.400940 -0.389205 -0.385638 -0.370967 -0.367454 -0.364576 -0.358702 -0.349215 -0.342328 -0.334770 -0.323494 -0.319146 -0.310787 -0.307987 -0.306208 -0.295562 -0.279680 -0.259700 -0.255120 -0.254848 -0.244339 -0.211989 -0.204147 -0.197522 -0.175157 -0.057254 -0.038359 -0.026014 -0.010494 -0.008828 0.031531 0.063467 0.067674 0.079811 0.084078 0.088108 0.105884 0.108800 0.114229 0.116689 0.130298 0.132435 0.137140 0.146785 0.149596 0.155902 0.158076 0.163872 0.169714 0.173543 0.174348 0.177942 0.181717 0.187148 0.190853 0.205800 0.212701 0.222023 0.229855 0.237656 0.245481 0.249505 0.252267 0.257250 0.260275 0.266416 0.272867 0.278057 0.283763 0.293000 0.296055 0.304086 0.306355 0.325795 0.328277 0.331659 0.339113 0.344879 0.353393 0.361017 0.365609 0.371746 0.378255 0.384785 0.389327 0.395454 0.396248 0.399456 0.402636 0.408532 0.420047 0.420713 0.424264 0.437939 0.439856 0.452527 0.463007 0.471007 0.489776 0.494129 0.507724 0.524691 0.533311 0.534014 0.563038 0.565911 0.587583 0.593688 0.602416 0.609547 0.621681 0.628853 0.632965 0.640930 0.658997 0.695900 0.706884 0.713041 0.719500 0.738182 0.764716 0.790451 0.794552 0.817009 0.832579 0.841886 0.845904 0.861723 0.871322 0.895004 0.905843 0.916102 0.921524 0.940743 0.960018 0.971870 0.998641 1.013068 1.019694 1.036157 1.050354 1.060858 1.068912 1.073947 1.079420 1.092934 1.097802 1.101760 1.115899 1.139623 1.162065 1.177134 1.180907 1.204702 1.238912 1.278320 1.292824 1.346284 1.356295 1.383774 1.417325 1.446819 1.498910 1.508530 1.571315 1.790013 5.894531 5.925688 5.934944 8.863071 22.284893 22.367482 22.457476 22.490346 22.552419 22.572813 22.588320 22.592201 22.615303 22.652375 22.670474 22.683812 22.729987 22.781310 31.457086 31.515520 31.546865 31.576289 41.553894 217.770067 137.016816 29.116455 22.044145 22.045895 22.045068 22.044981 15.957926 15.956260 15.956177 15.959689 15.955215 15.955574 15.954309 15.957501 15.954629 15.956314 15.955977 15.955805 15.954212 15.957652 21.398128 20.479367 20.496921 20.497655 2.498022 1.832931 1.941148 1.987197 2.047187 1.654644 2.382543 1.962004 1.552453 1.630924 1.697359 1.761015 1.597062 1.732611 1.675363 1.486001 1.594205 1.550021 1.441706 1.598347 1.506134 1.610966 1.614692 1.043231 1.608978 1.184211 1.309242 1.467540 1.236330 1.324620 1.211678 1.199936 1.698846 1.638112 1.228946 1.313137 1.254289 1.409584 1.245442 1.224797 1.448909 1.481163 1.159859 2.009690 1.485314 2.271674 1.787716 1.720719 2.084749 1.460447 1.986344 1.670521 1.637222 1.766229 1.719034 1.614114 2.833791 1.769898 1.912839 1.437848 1.371296 1.477584 1.182949 1.639685 1.397636 1.371243 1.443411 1.644538 1.273810 1.159303 1.249073 1.242342 1.179178 1.307703 1.383722 1.353313 1.559236 1.220687 1.859045 1.590397 1.444008 1.491986 1.820555 1.635539 1.616149 1.318441 1.279927 1.556059 1.290887 1.160219 1.401123 1.203036 1.470362 1.420008 1.764521 1.433413 1.837956 1.530960 1.534384 1.577128 1.500188 1.692174 1.560168 1.548878 1.524618 1.722447 1.732524 1.481548 1.855058 1.898162 2.218644 1.931358 1.772504 1.782281 2.391239 2.063721 1.670158 2.073857 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0.34876 0.87665 0.89376 0.85098 -0.21064 -0.09811 0.23869 1.17439 0.81402 0.77055 0.30934 0.86053 0.89991 0.79136 0.04987 0.00500 0.18920 1.17424 0.81421 0.71775 0.69407 0.93437 0.86029 0.88334 0.20106 0.12177 0.11809 1.17432 0.81403 0.75995 0.33504 0.83351 0.92374 0.83520 -0.07365 -0.06848 0.20724 1.17439 0.81388 0.76741 0.33440 0.95834 0.74423 0.84476 -0.00942 -0.01726 0.21508 1.17446 0.81397 0.74744 0.69710 0.85724 0.84729 0.81325 0.12574 0.01947 0.24375 1.17426 0.81437 0.72563 0.68325 0.92445 0.90807 0.86639 0.23662 0.20158 0.13951 1.17435 0.81405 0.75313 0.53548 0.96552 0.89561 0.76576 0.09800 0.06041 0.23934 1.17431 0.81414 0.74680 0.52136 0.91533 0.92222 0.80421 0.11552 0.03156 0.28427 1.17439 0.81414 0.75137 0.53810 0.90754 0.93594 0.76877 -0.04523 0.14072 0.25489 1.17439 0.81415 0.75123 0.53878 0.93391 0.90487 0.77012 0.09173 0.02487 0.25034 1.17441 0.81431 0.78388 0.22518 0.87963 0.86494 0.79235 0.27393 0.03288 0.18537 1.17443 0.81420 0.74805 0.60632 0.76819 0.84055 0.96861 0.08689 0.04798 0.17712 1.17422 0.81433 0.72479 0.69431 0.92230 0.86177 0.93593 0.20477 0.12263 0.23007 0.50905 0.24806 0.51388 0.28498 0.48633 0.14114 0.51116 0.27029 0.51095 0.27100 0.50937 0.25294 0.50658 0.18514 0.51653 0.24074 0.51596 0.26166 0.51591 0.25985 0.51436 0.27227 0.51434 0.27201 0.50707 0.27848 0.50817 0.26115 0.50846 0.26205 0.48802 0.17697 0.48972 0.18485 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 34 35 36 37 Cl O N N N N C 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 H H -0.056192 -0.333463 -0.463166 -0.138370 -0.006151 -0.588109 0.369520 0.135823 -0.519196 0.259103 0.174183 -0.339698 -0.674141 -0.301648 -0.329714 -0.240616 -0.254392 -0.026892 -0.232337 -0.685108 0.242885 0.201137 0.372527 0.218552 0.218051 0.237698 0.308281 0.242728 0.222377 0.224234 0.213371 0.213655 0.214454 0.230681 0.229488 0.335008 0.325438 0.00000 -1.91844501e+00 2.09046397e-01 6.92487563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8762 0.5313 0.1760 4.9082 -125.6760 -102.9321 -130.2649 -17.0452 2.0372 -1.7008 -6.0517 16.6923 -10.6406 -17.0452 2.0372 -1.7008 -262.2942 -115.0968 25.5576 -18.9444 -44.7258 15.2128 -29.0472 -11.4085 11.0926 2.3471 -6782.6915 -2745.0557 -245.5144 -371.4377 83.8182 -274.8832 1.5214 48.2305 30.4591 -1364.0944 -1221.6478 -590.8688 -6.5770 21.7092 -33.7609 0 -1296.8276842 6.938E-9 7.947E-5 -4.4992644,12.4102852,-7.9110209,-12.6727247,1.5146453,-1.2645111 C01 [X(C14H17Cl1N4O1)] -1.918445 0.2090464 0.0692488 @ -0.000119882 -0.000117261 0.000017266 0.000119148 0.000127249 -0.000103409 -0.000089146 -0.000017542 -0.000105769 0.000032108 0.000020828 0.000019879 -0.000063773 -0.000158209 0.000111127 0.000037481 -0.000220331 0.000019726 -0.000069811 -0.000088839 -0.000039465 0.000092714 -0.000069089 0.000115554 0.000014661 0.000153101 -0.000160346 -0.000059077 0.000133380 0.000049771 0.000032748 -0.000113836 0.000099396 0.000103884 0.000208339 -0.000007626 0.000030570 0.000031563 0.000162112 -0.000150062 -0.000182650 -0.000056322 0.000015739 -0.000120718 -0.000010330 0.000078502 0.000038454 0.000035530 -0.000058972 0.000087822 -0.000016811 0.000156011 0.000136302 -0.000262313 -0.000029993 0.000016483 0.000026309 0.000183494 0.000047882 0.000000666 0.000025432 -0.000044559 0.000046642 0.000003411 -0.000050540 0.000068142 -0.000033547 0.000010101 0.000034053 -0.000006609 -0.000012861 -0.000031679 -0.000002225 -0.000009252 -0.000044583 -0.000001088 -0.000015031 -0.000034832 -0.000010618 0.000059455 0.000028904 -0.000013735 0.000033062 0.000003112 0.000000147 0.000003181 -0.000022316 -0.000009032 0.000026726 -0.000006629 -0.000016417 -0.000003626 -0.000003280 -0.000015616 -0.000022053 0.000006784 -0.000059527 -0.000039735 0.000004415 -0.000028977 -0.000007236 -0.000008173 -0.000028940 -0.000013726 0.000015849 -0.000051731 0.000076667 0.000013411 -0.000007275 0.000096499 0.000035237 275.62899999999985 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000240900 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.62899999999985 0 1 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30388.inp" -scrdir="/scratch/" chk=000240900-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 000240900 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 35 16 14 14 14 14 12 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 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 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 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| 0.000265 0.000083 0.015755 0.004889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.1889073897 242 560 242 77 77 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 37 37 37 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 0 0 0 0 275.62899999999985 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.250713 0.000000 5.238298 2.599253 0.000000 4.587686 4.940196 2.375574 0.000000 2.695776 6.700765 4.170685 2.437474 0.000000 5.029352 7.277869 4.720826 2.345592 2.339126 0.000000 2.807319 4.589567 2.431675 2.473335 2.454042 4.141372 0.000000 4.112855 3.946378 1.384954 1.367416 2.785783 3.580029 1.451328 0.000000 3.178972 4.234017 2.911745 3.861775 3.848817 5.657882 1.516602 2.599037 0.000000 6.599278 2.384938 1.414397 2.990398 5.216735 5.198347 3.807044 2.549975 4.296033 0.000000 7.582390 1.412587 2.400768 4.395984 6.514504 6.631488 4.786150 3.751880 4.871722 1.434208 0.000000 1.844479 5.972916 3.656533 2.744561 1.342124 3.540463 1.405757 2.384186 2.588217 4.930347 6.055781 0.000000 3.936562 4.249759 3.428704 4.604032 4.705555 6.421478 2.565525 3.377143 1.554463 4.658505 5.024723 3.523068 0.000000 7.257139 3.690704 2.525493 2.963876 5.396748 4.743957 4.600546 3.169220 5.405730 1.414768 2.451121 5.459204 5.826186 0.000000 8.941862 2.501091 3.712935 5.417505 7.691150 7.491892 6.136194 4.997408 6.278395 2.474639 1.406714 7.355113 6.379056 2.842025 0.000000 8.670459 4.218833 3.788957 4.335209 6.772525 5.888209 5.992367 4.573945 6.700616 2.450082 2.810676 6.873805 7.026753 1.414765 2.447180 0.000000 9.424937 3.768815 4.253438 5.389820 7.800167 7.169355 6.646321 5.328614 7.075011 2.844480 2.437941 7.706597 7.268070 2.456698 1.416943 1.410061 0.000000 3.973291 6.201105 3.602646 1.366914 1.372669 1.375052 2.766444 2.328762 4.282911 4.353714 5.748506 2.292998 5.089540 4.259175 6.783819 5.578878 6.709348 0.000000 8.480206 1.474630 4.071105 6.413973 8.135213 8.749479 5.934737 5.404184 5.350001 3.749592 2.480063 7.335854 5.185092 4.927785 2.924791 5.155889 4.340598 7.673512 0.000000 8.255696 2.413189 4.686420 7.051808 8.404908 9.388696 6.022967 5.856978 5.081763 4.783406 3.745313 7.412291 4.784913 6.103337 4.420322 6.532130 5.827733 8.185420 1.526253 0.000000 2.639805 5.211468 3.943793 4.598380 4.040801 6.107438 2.143100 3.462247 1.103640 5.334009 5.910087 2.707988 2.175129 6.402661 7.314147 7.718074 8.116856 4.761210 6.234683 5.790848 0.000000 4.103598 3.536608 2.690304 4.135964 4.555976 6.136226 2.167710 2.808670 1.109996 3.939968 4.300251 3.393599 2.196414 5.164986 5.684920 6.362369 6.585864 4.784902 4.573945 4.294630 1.763940 0.000000 5.258052 2.042178 1.024059 3.279181 4.713410 5.598316 2.549299 2.056880 2.441933 2.036503 2.431614 3.931191 2.831678 3.366703 3.837746 4.483645 4.675143 4.384478 3.429884 3.802148 3.492548 2.005207 0.000000 4.728966 3.558128 2.926889 4.350598 4.951747 6.323022 2.846621 3.172104 2.220283 3.956566 4.239296 3.949703 1.105500 5.119239 5.530654 6.228510 6.407602 5.053569 4.520010 4.345859 3.111300 2.600046 2.369047 0.000000 4.611701 4.451990 4.206322 5.629425 5.715785 7.494336 3.515888 4.344821 2.201542 5.351257 5.466697 4.469373 1.105513 6.622175 6.781784 7.742271 7.817668 6.147794 5.110072 4.396669 2.520181 2.513364 3.420282 1.789120 0.000000 3.517603 5.242014 4.138480 4.832568 4.507159 6.336438 2.839971 3.794446 2.195683 5.382176 5.895022 3.390600 1.103957 6.409534 7.227470 7.653053 8.013106 5.068125 6.204144 5.821823 2.510999 3.109705 3.730913 1.784546 1.788241 0.000000 6.794219 4.539143 2.773964 2.254691 4.658852 3.717682 4.348256 2.907882 5.415161 2.154886 3.431665 4.953452 5.945749 1.089986 3.931798 2.195356 3.453514 3.407579 5.870863 6.936828 6.337558 5.342516 3.762044 5.344806 6.854913 6.385827 0.000000 9.738858 2.785119 4.579672 6.449321 8.663877 8.566943 6.953986 5.921296 6.907599 3.468532 2.179068 8.234741 6.903779 3.935810 1.093798 3.436983 2.178818 7.815720 2.615059 4.132662 7.917940 6.233757 4.514446 6.052663 7.155297 7.804186 5.025595 0.000000 9.289947 5.313571 4.687073 4.779249 7.172406 5.940413 6.724992 5.276773 7.576210 3.436766 3.905948 7.457454 7.939220 2.170533 3.440417 1.095275 2.175355 5.883983 6.231353 7.623093 8.568497 7.301157 5.467934 7.153097 8.712733 8.491098 2.524676 4.342408 0.000000 10.515459 4.668847 5.347983 6.411260 8.837512 8.068207 7.740414 6.413726 8.156974 3.939569 3.428523 8.787015 8.313894 3.449896 2.176693 2.180859 1.095090 7.704589 4.999792 6.522708 9.198338 7.642741 5.743676 7.426348 8.828078 9.060388 4.363899 2.501735 2.513893 0.000000 9.123809 2.115501 4.583383 6.852448 8.672011 9.154841 6.543368 5.928248 6.030703 4.087003 2.759093 7.929710 6.076839 5.122113 2.863698 5.168073 4.220859 8.139088 1.108854 2.189554 6.871685 5.142383 4.046075 5.477085 6.013271 7.126396 6.110045 2.364883 6.199958 4.749848 0.000000 9.103065 2.114492 4.573860 6.833337 8.648957 9.130084 6.533022 5.914495 6.023431 4.080042 2.757230 7.911589 5.637791 5.114531 2.866759 5.163393 4.220651 8.116450 1.108815 2.189930 6.965290 5.379565 4.040447 4.822776 5.589895 6.568619 6.100305 2.375514 6.194684 4.751715 1.802467 0.000000 9.280631 3.384275 5.769536 8.140601 9.506230 10.480982 7.115100 6.958797 6.121514 5.768598 4.613255 8.498466 5.751402 7.035333 5.054701 7.324959 6.469727 9.286760 2.169181 1.104902 6.770664 5.333459 4.902843 5.326990 5.248000 6.756000 7.921394 4.548831 8.399827 7.034087 2.540938 2.531497 0.000000 7.757337 2.662527 4.579506 6.872711 8.055918 9.170356 5.664125 5.634962 4.642221 4.866530 4.009970 7.015554 4.048873 6.219960 4.839278 6.778252 6.201333 7.931577 2.176831 1.103799 5.352270 4.050795 3.652385 3.587879 3.588331 5.012700 6.970844 4.680018 7.865091 6.961336 3.106511 2.538936 1.791144 0.000000 7.806897 2.677252 4.610450 6.913541 8.105011 9.217006 5.701341 5.672604 4.677817 4.888691 4.022643 7.061114 4.660767 6.240795 4.842419 6.791987 6.207234 7.977678 2.178113 1.103618 5.256552 3.759397 3.681783 4.445338 4.236027 5.742511 6.996082 4.674234 7.879169 6.962765 2.530566 3.107698 1.790573 1.791660 0.000000 5.032563 8.202192 5.618491 3.265246 2.505560 1.016174 4.709047 4.391343 6.205195 6.184447 7.614349 3.836497 6.978433 5.760123 8.501888 6.893066 8.183278 2.067230 9.676526 10.244413 6.512353 6.774823 6.442677 6.987632 8.044365 6.771592 4.730505 9.573876 6.904684 9.073780 10.100725 10.074460 11.343783 9.986209 10.035298 0.000000 5.959324 7.253436 4.814457 2.531214 3.265892 1.015615 4.733623 3.889381 6.229622 5.009531 6.430453 4.360560 6.947686 4.296724 7.125609 5.280739 6.629572 2.073786 8.701427 9.491440 6.794211 6.594763 5.777119 6.708522 8.019228 6.950610 3.214131 8.217147 5.185279 7.451299 9.042700 9.018912 10.561465 9.339694 9.383267 1.773087 0.000000 C14H17ClN4O 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 0 0 0 0 275.62899999999985 AuxInfo=1/0/N:13,20,9,19,16,17,14,15,7,10,11,12,8,18,1,6,3,5,4,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:37ClONN2N2NC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s7;s3;s2s10;s1s5s7;s9;s10;s11;s14;s15s16;s4s5s6;s2;s19;s9;s9;s3;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416552 0.1906316 0.1354322 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= 12561 NPrTT= 63305 LenC2= 10982 LenP2D= 34723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1296.45594384942 -1296.49989899744 -0.043955148020 -1296.76856619718 -0.268667199746 -1296.77186514176 -0.003298944580 -1296.82345803114 -0.051592889377 -1296.82734508945 -0.003887058309 -1296.82768004718 -0.000334957735 -1296.82772272071 -0.000042673521 -1296.82773254668 -0.000009825976 -1296.82770208021 0.000030466476 -1296.82770231836 -0.000000238158 -1296.82770235638 -0.000000038016 -1296.82770259537 -0.000000238993 -1296.82770260489 -0.000000009513 -1296.82770260648 -0.000000001597 -1296.82770260665 -0.000000000169 -1296.82770260664 0.000000000014 -1296.82770261 17 1.291460835092e+03 -6.304244379375e+03 2.084766934286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468225. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.13D+02 2.11D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.38D+02 2.38D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.02D-01 1.17D-01. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.44D-04 3.22D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.97D-08 3.39D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 9.07D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.70D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.967 10.943 247.446 2.093 4.351 95.355 540.041 20.625 468.894 4.329 17.065 148.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3162.100S 2018-01-22T02:03:49.000+01:00 -100.69172 -18.80411 -14.03762 -14.01580 -13.99601 -13.99385 -10.00821 -9.99222 -9.99061 -9.96935 -9.96758 -9.95240 -9.92225 -9.91013 -9.90940 -9.90569 -9.90408 -9.89993 -9.89658 -9.88976 -9.17074 -6.99623 -6.98324 -6.98235 -0.97849 -0.92952 -0.88471 -0.83589 -0.81290 -0.77292 -0.75688 -0.72689 -0.71555 -0.68217 -0.66729 -0.65685 -0.60819 -0.59298 -0.58809 -0.55251 -0.54801 -0.53768 -0.51091 -0.50148 -0.48322 -0.46612 -0.44608 -0.44180 -0.43753 -0.41654 -0.40777 -0.40465 -0.40094 -0.38921 -0.38564 -0.37097 -0.36745 -0.36458 -0.35870 -0.34921 -0.34233 -0.33477 -0.32349 -0.31915 -0.31079 -0.30799 -0.30621 -0.29556 -0.27968 -0.25970 -0.25512 -0.25485 -0.24434 -0.21199 -0.20415 -0.19752 -0.17516 -0.05725 -0.03836 -0.02602 -0.01049 -0.00883 0.03152 0.06346 0.06767 0.07981 0.08408 0.08811 0.10588 0.10880 0.11423 0.11669 0.13029 0.13243 0.13714 0.14678 0.14960 0.15590 0.15807 0.16387 0.16971 0.17354 0.17435 0.17794 0.18171 0.18715 0.19085 0.20580 0.21270 0.22202 0.22985 0.23766 0.24547 0.24951 0.25226 0.25724 0.26027 0.26642 0.27286 0.27806 0.28376 0.29300 0.29605 0.30408 0.30635 0.32580 0.32827 0.33166 0.33911 0.34488 0.35339 0.36101 0.36561 0.37174 0.37825 0.38478 0.38932 0.39546 0.39624 0.39945 0.40263 0.40852 0.42004 0.42071 0.42426 0.43794 0.43985 0.45254 0.46300 0.47101 0.48977 0.49413 0.50772 0.52469 0.53331 0.53402 0.56304 0.56591 0.58758 0.59369 0.60242 0.60955 0.62168 0.62885 0.63296 0.64092 0.65900 0.69591 0.70688 0.71304 0.71951 0.73818 0.76472 0.79044 0.79455 0.81701 0.83257 0.84188 0.84590 0.86172 0.87132 0.89501 0.90584 0.91610 0.92152 0.94074 0.96002 0.97187 0.99863 1.01307 1.01970 1.03615 1.05035 1.06086 1.06891 1.07395 1.07942 1.09293 1.09780 1.10176 1.11590 1.13962 1.16207 1.17713 1.18090 1.20469 1.23891 1.27832 1.29282 1.34628 1.35629 1.38377 1.41732 1.44681 1.49891 1.50853 1.57131 1.79001 5.89455 5.92569 5.93495 8.86308 22.28489 22.36748 22.45747 22.49034 22.55242 22.57281 22.58832 22.59220 22.61530 22.65238 22.67047 22.68381 22.72999 22.78131 31.45708 31.51552 31.54686 31.57629 41.55389 217.77007 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 34 35 36 37 Cl O N N N N C 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 H H -0.056201 -0.333459 -0.463161 -0.138357 -0.006126 -0.588114 0.369543 0.135830 -0.519192 0.259159 0.174138 -0.339699 -0.674152 -0.301717 -0.329687 -0.240627 -0.254391 -0.026928 -0.232347 -0.685118 0.242883 0.201141 0.372524 0.218553 0.218054 0.237697 0.308292 0.242727 0.222383 0.224237 0.213373 0.213660 0.214460 0.230683 0.229489 0.335010 0.325441 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 19 20 Cl O N N N N C C C C C C C C C C C C C C -0.056201 -0.333459 -0.090637 -0.138357 -0.006126 0.072337 0.369543 0.135830 -0.075169 0.259159 0.174138 -0.339699 0.000152 0.006575 -0.086960 -0.018244 -0.030154 -0.026928 0.194687 -0.010486 0.00000 1.91683005e+00 -2.28259660e-01 5.30152817e-02 2.98966802e+02 1.09432381e+01 2.47446016e+02 2.09295352e+00 4.35147950e+00 9.53546835e+01 -0.0017 -0.0005 0.0004 1.2898 5.2434 8.1192 22.2510 40.1016 58.0995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2504 40.0988 58.0921 66.5123 68.0857 83.2551 106.2278 127.4868 151.9921 186.0815 189.8875 200.7964 210.8264 231.9685 234.3678 245.2515 266.4238 304.4313 324.1144 337.7637 390.1891 414.2449 446.7370 455.0005 464.5149 504.1502 516.3689 519.2001 557.4035 590.8231 594.6045 599.6443 685.3823 695.1941 706.4943 729.2775 738.0401 749.1317 765.6468 775.8513 787.3889 797.7049 825.6682 855.1237 880.3814 912.0390 932.8161 945.0522 980.4280 983.0575 1034.0822 1040.2108 1050.9581 1064.4255 1076.6874 1103.5205 1116.8373 1139.9916 1167.3589 1170.5754 1189.7095 1245.5624 1253.8875 1262.5806 1284.6385 1300.1843 1315.1587 1334.9047 1361.9143 1383.1894 1391.5208 1400.7941 1427.2676 1439.9328 1451.7728 1462.8538 1471.7696 1477.2541 1481.0230 1487.0745 1487.3271 1496.3478 1507.5736 1547.2745 1579.9613 1605.5332 1607.4414 1619.3521 2964.0668 2965.6177 2982.1212 2995.9292 3022.7610 3053.5705 3077.9336 3089.3163 3094.7830 3101.9074 3133.9637 3151.9946 3169.5222 3200.6090 3504.3500 3564.5234 3723.0509 4.2792 6.3062 3.6810 4.2240 3.6172 3.2211 1.8015 4.3637 4.9162 6.9898 1.8469 1.8874 4.9737 2.9827 3.4476 1.6530 4.5194 4.2212 3.8140 2.9703 5.4135 5.7980 1.2509 2.9776 4.9134 3.8524 1.2566 2.8354 3.7969 6.1516 6.3823 6.7558 5.0151 2.5687 2.1937 5.1840 3.2354 1.2801 3.2074 6.5915 1.8952 3.2820 1.1105 1.3428 4.4691 3.2491 1.3460 2.9258 2.4567 1.2966 2.3940 2.5279 2.9458 1.9537 1.6271 2.3544 2.1248 1.4431 2.4164 1.1691 2.5812 1.4623 2.1902 1.1379 3.3354 1.9828 1.6891 2.8503 1.6762 2.4137 1.1958 1.3212 3.2386 3.8882 3.2178 1.0400 1.0486 1.2393 1.2081 1.8350 1.1516 1.4259 1.5822 3.4565 4.8991 4.6425 2.2334 2.9349 1.0557 1.0693 1.0357 1.0361 1.1077 1.0923 1.0987 1.1005 1.0990 1.1016 1.0857 1.0918 1.0976 1.0943 1.0747 1.0443 1.1059 0.0012 0.0060 0.0073 0.0110 0.0099 0.0132 0.0120 0.0418 0.0669 0.1426 0.0392 0.0448 0.1303 0.0946 0.1116 0.0586 0.1890 0.2305 0.2361 0.1997 0.4856 0.5862 0.1471 0.3632 0.6246 0.5769 0.1974 0.4503 0.6951 1.2652 1.3295 1.4313 1.3880 0.7314 0.6451 1.6244 1.0383 0.4233 1.1078 2.3377 0.6923 1.2305 0.4460 0.5785 2.0409 1.5923 0.6901 1.5396 1.3913 0.7382 1.5083 1.6116 1.9170 1.3042 1.1113 1.6893 1.5615 1.1049 1.9402 0.9439 2.1525 1.3366 2.0288 1.0687 3.2431 1.9749 1.7213 2.9926 1.8317 2.7208 1.3642 1.5274 3.8871 4.7499 3.9959 1.3113 1.3382 1.5934 1.5612 2.3908 1.5010 1.8811 2.1187 4.8756 7.2055 7.0508 3.4000 4.5345 5.4648 5.5409 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