Gaussian 09 GINC-KIMIK2065 CBGUSER 000278445 EM64L-G09RevD.01 25-Mar-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 166.11579999999998 0 1 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31263.inp" -scrdir="/scratch/" chk=000278445.chk nprocshared=4 mem=3GB #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 000278445 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 3 9 13 30 13 31 32 6 7 8 14 9 10 15 11 16 17 18 19 20 12 21 22 23 24 25 26 27 28 29 1.21 1.3823 1.3028 1.4384 1.0288 1.4263 1.016 1.0088 1.5526 1.5453 1.5335 1.1194 1.5264 1.5327 1.1252 1.5253 1.1083 1.1078 1.0956 1.0965 1.0948 1.4994 1.0943 1.0965 1.0972 1.1004 1.0954 1.0949 1.0977 1.0994 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 13 13 13 31 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 16 5 5 5 18 18 19 2 2 6 6 6 6 21 21 22 7 7 7 24 24 25 9 9 9 27 27 28 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 13 30 30 31 32 32 7 8 14 8 14 14 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 4 4 121.5655 114.6326 119.7447 117.6938 114.5383 120.0685 112.6404 112.0558 110.5623 108.168 110.713 107.2696 107.8932 111.0963 112.4001 107.7987 108.7456 108.6078 108.0788 114.5815 108.593 109.2236 109.3049 109.161 105.5928 111.1328 111.5891 111.7227 107.113 107.4843 107.5648 114.5477 126.81 118.6319 112.4433 110.9692 110.9032 107.5165 107.6938 107.0792 111.6912 111.1804 111.9478 106.8584 107.3248 107.5753 112.1781 111.0868 111.9504 108.2435 106.4754 106.6132 126.7685 121.0752 112.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 2 2 30 30 31 31 32 32 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 5 5 10 10 15 15 5 5 5 9 9 9 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 3 3 9 9 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 30 6 12 1 4 1 4 1 3 1 3 9 10 15 9 10 15 9 10 15 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 2 12 2 12 2 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 -164.6906 -16.3841 -175.4299 3.3757 -1.8418 177.5801 -150.833 28.5889 -12.1724 168.3684 -151.0471 29.4936 51.2531 173.3653 -67.6322 175.2789 -62.6089 56.3936 -66.7861 55.3261 174.3286 57.6912 -179.7987 -65.1123 -66.2504 56.2597 170.9461 176.2633 -61.2266 53.4598 -177.2453 -57.7584 62.7068 -52.4518 67.0351 -172.4996 64.6516 -175.8615 -55.3963 -120.2436 60.8459 115.5446 -63.3659 -1.8454 179.2441 -55.8089 64.6581 -176.4568 67.6266 -171.9063 -53.0213 -174.6473 -54.1802 64.7048 -64.6724 176.0627 55.7128 173.2039 53.939 -66.4109 58.1649 -61.1 178.5501 52.8518 -68.4483 172.4878 -128.386 110.3139 -8.75 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6348 LenP2D= 21199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.14D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00289 0.00319 0.00380 0.00485 0.00537 0.00676 0.00723 0.00798 0.01276 0.01343 0.01540 0.01612 0.03470 0.03546 0.03938 0.04062 0.04755 0.04809 0.04940 0.05221 0.05370 0.05469 0.05488 0.05517 0.05552 0.05625 0.05750 0.06072 0.07111 0.07194 0.08825 0.12552 0.13428 0.15320 0.15973 0.16000 0.16000 0.16003 0.16004 0.16009 0.16016 0.16020 0.16052 0.16081 0.16129 0.16158 0.16378 0.17596 0.17750 0.18235 0.20418 0.21943 0.22674 0.23946 0.24982 0.25523 0.25676 0.27469 0.28638 0.29152 0.29508 0.29711 0.30754 0.31068 0.31663 0.32261 0.32743 0.32818 0.32877 0.33680 0.33747 0.33844 0.33984 0.34050 0.34133 0.34142 0.34203 0.34247 0.34322 0.34352 0.36259 0.39296 0.42689 0.43660 0.45376 0.47153 0.49896 0.68213 0.87425 RFO step: Lambda=-5.23990117D-09. 1 2 0.00027894 0.00000005 0.00000077 0.00000077 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 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 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 2.37429 2.62995 2.49155 2.67461 1.94252 2.64609 1.92105 1.92355 2.96300 2.94516 2.92839 2.10453 2.88183 2.93498 2.09130 2.92211 2.09671 2.09554 2.09027 2.08973 2.08663 2.87810 2.09301 2.08562 2.08790 2.08701 2.08934 2.08883 2.09714 2.09678 2.08019 2.06153 2.08212 2.11512 2.08578 2.03040 2.17401 2.07685 1.96161 1.94599 1.87716 1.93993 1.86384 1.86985 1.95531 1.96252 1.88762 1.92278 1.84537 1.88471 2.01278 1.88315 1.90476 1.90880 1.89352 1.85449 1.92562 1.94455 1.95447 1.87936 1.87603 1.88069 2.02134 2.16792 2.09387 1.95097 1.93649 1.92901 1.87865 1.88753 1.87861 1.94280 1.92709 1.94917 1.87508 1.89187 1.87490 1.94898 1.94996 1.93742 1.87851 1.87239 1.87274 2.18030 2.14083 1.96203 -3.11191 0.00994 -3.12448 0.00513 0.05329 -3.09548 -3.06889 0.06553 0.01144 -3.12317 -3.06262 0.08595 0.89730 3.07407 -1.12964 3.08889 -1.01753 1.06195 -1.14924 1.02753 3.10700 1.05986 -3.08409 -1.07612 -1.13502 1.00422 3.01219 3.11431 -1.02963 0.97834 -3.03291 -0.94636 1.16145 -0.82937 1.25718 -2.91820 1.20079 -2.99585 -0.88803 -2.05726 1.09577 2.02730 -1.10285 -0.00491 -3.13506 -1.00241 1.09480 -3.10577 1.19213 -2.99385 -0.91123 -3.08358 -0.98638 1.09624 -1.12823 3.07393 0.98901 3.02945 0.94843 -1.13649 1.01374 -1.06728 3.13098 1.01564 -1.08933 3.10420 -2.13840 2.03981 -0.04984 -0.00002 0.00000 0.00001 0.00002 0.00000 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-0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00049 -0.00049 -0.00046 -0.00052 -0.00051 -0.00048 2.37426 2.62995 2.49156 2.67465 1.94251 2.64610 1.92106 1.92355 2.96304 2.94516 2.92841 2.10452 2.88185 2.93495 2.09128 2.92210 2.09672 2.09554 2.09028 2.08974 2.08664 2.87809 2.09302 2.08562 2.08791 2.08702 2.08935 2.08883 2.09715 2.09680 2.08019 2.06162 2.08213 2.11516 2.08574 2.03043 2.17399 2.07686 1.96162 1.94596 1.87715 1.93994 1.86385 1.86985 1.95533 1.96253 1.88759 1.92281 1.84533 1.88472 2.01278 1.88314 1.90476 1.90880 1.89353 1.85448 1.92563 1.94455 1.95446 1.87935 1.87603 1.88069 2.02135 2.16790 2.09388 1.95096 1.93650 1.92903 1.87863 1.88751 1.87861 1.94281 1.92710 1.94917 1.87505 1.89188 1.87490 1.94893 1.95004 1.93743 1.87850 1.87243 1.87266 2.18030 2.14086 1.96201 -3.11181 0.01043 -3.12455 0.00504 0.05358 -3.09518 -3.06899 0.06543 0.01162 -3.12300 -3.06282 0.08575 0.89715 3.07397 -1.12974 3.08873 -1.01763 1.06184 -1.14941 1.02741 3.10688 1.05992 -3.08403 -1.07607 -1.13494 1.00430 3.01226 3.11438 -1.02957 0.97839 -3.03272 -0.94617 1.16164 -0.82918 1.25737 -2.91801 1.20101 -2.99563 -0.88782 -2.05706 1.09599 2.02746 -1.10268 -0.00476 -3.13489 -1.00254 1.09466 -3.10589 1.19205 -2.99394 -0.91130 -3.08369 -0.98649 1.09615 -1.12829 3.07390 0.98897 3.02942 0.94842 -1.13651 1.01370 -1.06730 3.13096 1.01515 -1.08982 3.10374 -2.13892 2.03930 -0.05033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001179 0.000279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 3 9 13 30 13 31 32 6 7 8 14 9 10 15 11 16 17 18 19 20 12 21 22 23 24 25 26 27 28 29 1.2564 1.3917 1.3185 1.4153 1.0279 1.4003 1.0166 1.0179 1.568 1.5585 1.5496 1.1137 1.525 1.5531 1.1067 1.5463 1.1095 1.1089 1.1061 1.1058 1.1042 1.523 1.1076 1.1037 1.1049 1.1044 1.1056 1.1054 1.1098 1.1096 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 13 13 13 31 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 16 5 5 5 18 18 19 2 2 6 6 6 6 21 21 22 7 7 7 24 24 25 9 9 9 27 27 28 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 13 30 30 31 32 32 7 8 14 8 14 14 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 6 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 4 4 118.1169 119.2969 121.1874 119.5062 116.3336 124.5616 118.9946 112.392 111.4968 107.5532 111.1499 106.7899 107.1343 112.0312 112.4443 108.1528 110.1674 105.7319 107.9861 115.324 107.8967 109.1346 109.366 108.4906 106.2544 110.3298 111.4146 111.9826 107.6794 107.4887 107.7557 115.8142 124.2124 119.9699 111.7824 110.9525 110.5243 107.6385 108.1472 107.6365 111.3144 110.4141 111.6795 107.4342 108.3964 107.4236 111.6681 111.7245 111.0057 107.6309 107.2799 107.2998 124.9222 122.6603 112.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 3 3 2 2 30 30 31 31 32 32 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 5 5 10 10 15 15 5 5 5 9 9 9 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 3 3 9 9 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 30 6 12 1 4 1 4 1 3 1 3 9 10 15 9 10 15 9 10 15 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 2 12 2 12 2 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 -178.2991 0.5694 -179.0194 0.2942 3.0532 -177.3577 -175.8345 3.7546 0.6552 -178.9446 -175.4754 4.9248 51.4117 176.1312 -64.7234 176.9802 -58.3004 60.845 -65.8466 58.8729 178.0183 60.7254 -176.7051 -61.657 -65.0317 57.5378 172.5858 178.4371 -58.9934 56.0546 -173.773 -54.2226 66.5461 -47.5195 72.0309 -167.2005 68.8003 -171.6493 -50.8806 -117.8725 62.7827 116.1559 -63.1889 -0.2812 -179.626 -57.4336 62.7273 -177.9473 68.3043 -171.5348 -52.2094 -176.6763 -56.5154 62.81 -64.643 176.1232 56.666 173.5749 54.3411 -65.1161 58.0831 -61.1507 179.3921 58.1921 -62.4141 177.8574 -122.5212 116.8726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754047 0.000000 2.369909 1.382327 0.000000 2.297767 3.627000 2.377053 0.000000 5.796292 3.482879 4.702967 6.925268 0.000000 4.878337 2.383181 3.695102 6.004723 1.552623 0.000000 5.325225 3.531278 4.561256 6.481493 1.545292 2.569135 0.000000 6.829010 4.713788 6.030267 8.224499 1.533471 2.536658 2.532923 0.000000 4.035883 1.302822 2.343853 4.704660 2.539002 1.526388 2.953114 3.890732 0.000000 5.949926 3.398387 4.564979 6.902286 2.563891 1.532711 3.933581 3.058533 2.486513 0.000000 4.621703 3.547559 4.578402 6.204688 2.583720 3.081289 1.525334 3.128754 3.490149 4.545961 0.000000 5.063302 2.507280 2.925750 5.120995 3.135880 2.602203 3.558956 4.583628 1.499406 3.101540 4.510179 0.000000 1.209960 2.374282 1.438380 1.426262 5.694925 4.735131 5.311354 6.912678 3.582950 5.713359 4.944217 4.325221 0.000000 6.492705 3.992456 5.055193 7.315000 1.119396 2.178879 2.160560 2.158560 2.823630 2.757401 3.512340 2.849676 6.207043 0.000000 4.431215 2.429844 3.808438 5.935271 2.178210 1.125156 2.857585 2.726975 2.166070 2.164605 2.778768 3.529283 4.558840 3.096653 0.000000 6.320538 4.620609 5.587979 7.426587 2.169903 3.515158 1.108327 2.728696 3.975362 4.725632 2.161671 4.352299 6.316660 2.478394 3.839862 0.000000 4.960362 3.173695 3.940633 5.772033 2.177742 2.848411 1.107838 3.482739 2.632650 4.216134 2.159451 2.948876 4.748008 2.435896 3.310906 1.765158 0.000000 7.572885 5.549806 6.809654 8.942025 2.182466 3.499232 2.731079 1.095555 4.708603 4.068396 3.415939 5.237108 7.665240 2.531922 3.728016 2.464202 3.714993 0.000000 6.519225 4.733506 6.090921 8.164775 2.188882 2.780808 2.854191 1.096497 4.176664 3.413487 2.875083 5.151974 6.788082 3.089193 2.503677 3.170159 3.882302 1.763380 0.000000 7.466109 5.181213 6.502091 8.787180 2.189250 2.821692 3.494974 1.094791 4.253866 2.748731 4.156819 4.827941 7.485546 2.479688 3.119285 3.708743 4.327093 1.766214 1.767885 0.000000 6.647511 3.950401 4.961555 7.321823 2.813237 2.197131 4.222213 3.411376 2.820964 1.094315 5.131334 2.872341 6.249540 2.548571 3.099946 4.878658 4.373165 4.258392 4.039872 2.982678 0.000000 6.643290 4.264223 5.512628 7.812838 2.860914 2.180437 4.312919 2.762505 3.450092 1.096474 4.807193 4.145548 6.556638 3.164453 2.466336 4.981542 4.827856 3.774836 2.996963 2.178239 1.766936 0.000000 5.684706 3.299872 4.312143 6.540702 3.518218 2.180173 4.737914 4.066559 2.681115 1.097226 5.170758 3.349975 5.412156 3.754325 2.534943 5.633249 4.899834 5.112037 4.256201 3.763025 1.769546 1.764321 0.000000 3.600142 2.718591 3.740494 5.320986 2.901843 2.806446 2.185898 3.615989 2.994815 4.279533 1.100364 4.232532 3.995010 3.870152 2.292657 3.089710 2.506342 4.161059 3.264410 4.508833 4.991595 4.647819 4.690047 0.000000 4.768588 4.185842 4.987270 6.281634 3.529249 4.100712 2.175760 4.079536 4.274441 5.595552 1.095404 5.166834 5.147157 4.326094 3.823785 2.472311 2.514997 4.167699 3.839547 5.145795 6.128783 5.896144 6.196608 1.763471 0.000000 5.306197 4.280366 5.429859 7.085056 2.835667 3.399121 2.184893 2.804787 4.178849 4.688732 1.094862 5.282271 5.762534 3.858467 2.899403 2.563134 3.087499 3.036130 2.244998 3.822242 5.362060 4.697453 5.356564 1.768345 1.767179 0.000000 5.013727 2.846138 2.913666 4.802219 3.649345 3.393624 3.633729 5.170489 2.167010 4.134492 4.584477 1.097748 4.191558 3.341804 4.224884 4.323576 2.748757 5.678306 5.737121 5.570616 3.913931 5.145502 4.411472 4.371254 5.026291 5.500035 0.000000 5.349594 2.917666 3.047093 5.105720 4.062934 3.270958 4.626477 5.417281 2.154786 3.363927 5.494391 1.099413 4.479590 3.745513 4.140967 5.439182 4.035851 6.145333 5.962740 5.504729 3.041653 4.450584 3.307961 5.094577 6.173365 6.233214 1.780281 0.000000 6.030608 3.388312 3.993992 6.207053 2.797043 2.667180 3.471627 4.131084 2.165813 2.930636 4.684167 1.099838 5.372731 2.159054 3.754951 4.067591 3.027455 4.678109 4.890145 4.258013 2.397095 3.856948 3.449410 4.632166 5.393764 5.343060 1.760541 1.763457 0.000000 3.206994 2.092927 1.028781 2.546631 4.937908 4.102563 4.759490 6.379748 2.599386 4.910378 5.033670 2.614988 2.121974 5.078502 4.451359 5.693813 3.954513 7.080698 6.596332 6.836215 5.091760 5.936038 4.731933 4.351905 5.373310 5.971053 2.326961 2.651518 3.700749 0.000000 2.483969 4.421997 3.279628 1.016004 7.727968 6.796092 7.221955 8.960429 5.582953 7.711849 6.775777 6.102824 2.066423 8.194413 6.602177 8.159094 6.567920 9.678577 8.806981 9.551520 8.204203 8.570513 7.311157 5.857505 6.774201 7.603969 5.795608 6.094785 7.185422 3.553616 0.000000 3.154963 3.935390 2.575547 1.008783 7.243139 6.259779 6.940334 8.597733 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0.000000 5.123408 3.656926 4.673018 6.503540 2.623299 3.163918 1.546313 3.171768 3.604181 4.625668 0.000000 5.087405 2.513182 2.830873 4.928839 3.218523 2.639265 3.664820 4.670267 1.523022 3.176578 4.665667 0.000000 1.256422 2.422351 1.415342 1.400251 5.833283 4.831613 5.506834 7.115649 3.614662 5.782682 5.288759 4.245355 0.000000 6.703333 4.005857 5.006937 7.284565 1.113669 2.179908 2.161473 2.158359 2.833264 2.801095 3.539720 2.922535 6.279512 0.000000 4.610518 2.402282 3.793873 5.976164 2.182750 1.106666 2.858408 2.803710 2.113176 2.167576 2.840406 3.517521 4.660063 3.085671 0.000000 6.702044 4.645578 5.551134 7.541854 2.173204 3.536483 1.109532 2.758655 4.005755 4.760356 2.181741 4.430538 6.510529 2.454663 3.857785 0.000000 5.220061 3.150220 3.856506 5.814917 2.188986 2.846762 1.108913 3.513578 2.651324 4.260640 2.169890 3.048024 4.858028 2.453785 3.253506 1.774689 0.000000 7.910686 5.591572 6.811659 9.040987 2.194521 3.536282 2.717271 1.106125 4.746581 4.109187 3.377446 5.335751 7.848310 2.554776 3.781306 2.452346 3.720821 0.000000 6.903595 4.803183 6.157134 8.350663 2.208080 2.796906 2.928853 1.105839 4.213106 3.353307 2.967286 5.231166 7.039653 3.092850 2.571721 3.271189 3.940319 1.785873 0.000000 7.809497 5.290436 6.576963 8.899178 2.213968 2.902893 3.527168 1.104198 4.318987 2.797639 4.231085 4.905065 7.695605 2.460681 3.266212 3.712398 4.357691 1.782375 1.785185 0.000000 6.751136 4.022173 5.011229 7.267186 2.849742 2.217114 4.284127 3.410176 2.866708 1.107575 5.224963 2.957095 6.292898 2.602685 3.105509 4.917004 4.446618 4.303704 3.983191 2.976939 0.000000 6.785593 4.327845 5.582573 7.835408 2.877114 2.203676 4.336627 2.749542 3.485496 1.103661 4.846112 4.226847 6.654319 3.204490 2.492994 4.998524 4.852303 3.800678 2.886035 2.236362 1.784819 0.000000 5.716290 3.369534 4.403711 6.511797 3.551767 2.199138 4.789056 4.086019 2.717905 1.104869 5.258928 3.411308 5.448392 3.800709 2.528198 5.673091 4.941790 5.156948 4.202504 3.832179 1.791575 1.782611 0.000000 4.102974 2.857541 3.889070 5.661518 2.938821 2.891638 2.202786 3.650381 3.130665 4.364049 1.104399 4.403040 4.374643 3.906398 2.332190 3.107566 2.511547 4.125085 3.315110 4.594920 5.097146 4.685317 4.784830 0.000000 5.326378 4.289943 5.074403 6.629178 3.567034 4.180395 2.192296 4.130645 4.384306 5.679962 1.105630 5.313588 5.523560 4.345520 3.886390 2.488825 2.518561 4.131976 3.959352 5.217913 6.224905 5.942997 6.291608 1.781517 0.000000 5.866636 4.431824 5.574087 7.438827 2.884516 3.514701 2.208106 2.851304 4.314675 4.783945 1.105360 5.449175 6.161014 3.886358 3.038271 2.576872 3.104940 2.974721 2.362995 3.909141 5.458572 4.749235 5.466754 1.792215 1.782169 0.000000 5.100970 2.866693 2.838504 4.673073 3.658137 3.396279 3.666324 5.189140 2.190730 4.189717 4.687756 1.109760 4.164641 3.324751 4.187036 4.316580 2.785369 5.690259 5.775264 5.575944 3.974409 5.195678 4.481715 4.511196 5.122209 5.606602 0.000000 5.190392 2.892456 2.888780 4.723450 4.198475 3.362239 4.743543 5.569899 2.191291 3.539347 5.646702 1.109570 4.233380 3.894604 4.162518 5.536735 4.123304 6.312008 6.085419 5.675123 3.255116 4.637625 3.463012 5.253733 6.303592 6.415738 1.791264 0.000000 6.103295 3.399139 3.908168 6.028705 2.929067 2.696066 3.657992 4.244258 2.175609 2.943124 4.894506 1.100790 5.322147 2.302976 3.752590 4.236918 3.229124 4.837381 4.986247 4.320576 2.400114 3.892345 3.425888 4.834656 5.606373 5.551602 1.780179 1.780254 0.000000 3.267136 2.115454 1.027936 2.488914 4.947318 4.075066 4.845998 6.415614 2.561134 4.872474 5.245958 2.458360 2.119658 5.035177 4.409517 5.759119 4.015226 7.110413 6.664979 6.857739 5.033117 5.911558 4.687453 4.608388 5.617226 6.197024 2.280523 2.334012 3.553074 0.000000 2.533511 4.463677 3.262229 1.016574 7.833099 6.874364 7.386512 9.153479 5.579608 7.762333 7.129781 5.931403 2.063251 8.206169 6.719836 8.317914 6.628544 9.844694 9.081880 9.744677 8.200004 8.664951 7.342654 6.250125 7.172631 8.035266 5.665422 5.729415 7.031621 3.501740 0.000000 3.262251 3.950203 2.562515 1.017899 7.134965 6.222008 6.830541 8.575413 4.759362 6.996658 6.947809 4.704137 2.148012 7.289207 6.349377 7.720133 5.951444 9.256500 8.706272 9.071032 7.221406 8.009328 6.630414 6.192160 7.096139 7.926470 4.369778 4.365561 5.779113 2.283373 1.752913 0.000000 1.2669512 0.3831981 0.3414974 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6322 LenP2D= 21054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.619031686071 -592.557220935944 0.061810750126 -592.897692186024 -0.340471250080 -592.862622094704 0.035070091321 -592.975791031393 -0.113168936690 -593.028352161482 -0.052561130089 -593.028568596879 -0.000216435397 -593.029207946999 -0.000639350120 -593.029217057617 -0.000009110618 -593.029377116930 -0.000160059313 -593.029377231330 -0.000000114400 -593.029377361593 -0.000000130263 -593.029377490716 -0.000000129123 -593.029377508560 -0.000000017845 -593.029377509078 -0.000000000518 -593.029377509123 -0.000000000045 -593.029377509151 -0.000000000028 -593.029377509 17 5.905335564271e+02 -3.073300901472e+03 1.043984740560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98480915e-01 -1.50202714e+00 1.33727646e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016294282 0.044611012 -0.042371044 0.001599692 0.002709563 -0.014071877 0.005780732 0.012037049 0.006705680 -0.008099233 -0.003346029 -0.005938006 -0.002914386 -0.001834003 0.003979220 0.003890721 0.006704187 -0.002361896 -0.001368020 -0.001292633 0.008823664 -0.003284306 -0.001317228 -0.000398420 -0.010439136 0.005645969 -0.009114559 -0.001830606 -0.002504034 -0.007254429 0.006534473 0.002386738 -0.005075288 -0.000629886 -0.006904133 0.005115457 0.024558698 -0.044522277 0.043554033 0.000159913 0.002264163 -0.003148992 0.002080679 -0.007175688 0.010316695 -0.001338316 -0.000424968 0.000383193 0.001212663 0.000184537 0.000209719 -0.004556867 0.002893927 0.004398483 0.001890819 0.002904910 -0.004921173 -0.003381840 -0.004782731 -0.002190525 -0.002600632 -0.004629425 0.006546253 -0.004049940 -0.000024811 -0.003033765 0.004108590 -0.001887852 -0.002764100 0.002594630 -0.001217672 -0.000605448 0.000996606 0.005500922 0.003555509 -0.005326785 0.002548139 -0.003755312 0.004370915 0.002619803 0.005676187 0.004223373 -0.004828845 0.000632433 -0.001098115 0.000718681 -0.001036378 0.004272892 -0.002888306 0.001430070 -0.000210846 0.008258716 -0.000827058 -0.000852204 -0.012407682 0.007541674 0.044611012 0.010528327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.040380692574 -593.040429287512 -0.000048594939 -593.040429438730 -0.000000151218 -593.040429459548 -0.000000020818 -593.040429470698 -0.000000011151 -593.040429471264 -0.000000000566 -593.040429471323 -0.000000000059 -593.040429471328 -0.000000000005 -593.040429471 8 5.900583253722e+02 -3.053472032991e+03 1.034359425550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 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 -18.720964 -14.050722 -14.027106 -14.017428 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85920 0.97678 0.83994 1.29343 1.04726 1.04061 0.45099 0.31978 0.29352 1.15995 0.83001 0.90535 0.78700 0.83553 0.98538 1.03427 -0.05586 0.24738 0.23744 1.15916 0.83118 0.83011 0.70329 0.93336 1.11791 1.04658 0.14551 0.36361 0.27887 1.15909 0.83139 0.82017 0.72144 0.97124 1.09875 1.07990 0.23444 0.38320 0.35438 1.17439 0.81413 0.72449 0.57029 0.84680 0.87339 0.87209 0.03058 0.05050 0.05551 1.17433 0.81402 0.72287 0.61631 0.85315 0.88080 0.88763 0.01221 0.06515 0.11412 1.17432 0.81420 0.72387 0.63788 0.90908 0.85621 0.87972 0.15502 0.07196 0.16144 1.17425 0.81430 0.72330 0.71100 0.88032 0.91721 0.90680 0.17833 0.24046 0.21277 1.17443 0.81404 0.76462 0.37057 0.88785 0.80662 0.84268 -0.06762 0.16144 0.12895 1.17425 0.81429 0.72279 0.71763 0.92033 0.87331 0.91003 0.24246 0.15956 0.22194 1.17423 0.81439 0.72249 0.69522 0.92369 0.88680 0.89817 0.23435 0.18332 0.18789 1.17418 0.81431 0.72149 0.71257 0.93637 0.90656 0.89315 0.28226 0.19594 0.17644 1.17452 0.81457 0.79882 0.10159 0.84032 0.81621 0.82856 0.12981 0.11202 0.08934 0.51800 0.30486 0.51308 0.24072 0.51495 0.29498 0.51626 0.28107 0.51074 0.27528 0.51095 0.26949 0.51319 0.26688 0.51162 0.29043 0.51204 0.25440 0.51038 0.25772 0.50911 0.22832 0.51122 0.28034 0.51253 0.27371 0.50535 0.26382 0.50493 0.26134 0.50951 0.23862 0.49763 0.21721 0.48769 0.16966 0.49484 0.20809 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 O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.254030 0.033546 -0.409589 -0.654003 -0.012166 -0.140590 -0.383703 -0.758731 0.116405 -0.756591 -0.720556 -0.813267 0.294240 0.177144 0.246200 0.190060 0.202670 0.213981 0.219562 0.219924 0.197951 0.233566 0.231904 0.262567 0.208435 0.213765 0.230827 0.233730 0.251865 0.285160 0.342648 0.297076 0.00000 3.63029650e-02 -1.53521166e+00 1.85041522e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0923 -3.9021 4.7033 6.1120 -67.8348 -82.6193 -81.8933 -7.8828 13.3219 -0.0239 9.6143 -5.1702 -4.4442 -7.8828 13.3219 -0.0239 129.6931 -7.7602 -1.2206 6.2139 -20.7743 41.0701 7.9458 -8.4582 5.5133 1.9111 -2654.0900 -912.5588 -433.1817 -48.0157 118.9522 -34.9494 5.5859 -12.7084 3.0667 -705.2770 -612.9009 -225.3749 1.9820 1.9057 -32.4858 0 -593.0404295 7.076E-9 8.476E-6 7.1480148,-3.8438885,-3.3041263,-5.8606726,9.9044765,-0.0177697 C01 [X(C9H19N3O1)] 0.036303 -1.5352117 1.8504152 @ -0.000006846 -0.000006926 0.000005563 0.000020102 -0.000003967 0.000007627 -0.000023286 0.000006841 0.000000382 -0.000008720 0.000003219 -0.000008460 -0.000006473 0.000005646 0.000017759 0.000004016 -0.000026675 -0.000013724 0.000002370 0.000000124 -0.000003044 -0.000003414 -0.000005763 -0.000000915 -0.000019826 0.000013214 -0.000003937 0.000005230 0.000014036 0.000005851 -0.000005691 -0.000008486 -0.000000458 0.000001299 0.000004851 -0.000003445 0.000023715 0.000026854 -0.000017696 0.000003254 -0.000000361 -0.000002343 -0.000001065 -0.000005097 0.000007698 -0.000002843 -0.000002391 0.000001187 -0.000000136 0.000000564 -0.000001038 -0.000004421 -0.000002881 0.000004549 -0.000001586 -0.000005049 -0.000001551 -0.000001810 -0.000010248 0.000004725 0.000002173 -0.000007516 0.000009408 -0.000002196 -0.000008183 0.000002946 0.000004367 -0.000007099 0.000001743 -0.000000574 -0.000000687 -0.000003175 -0.000003313 0.000003662 -0.000003075 -0.000008872 -0.000003001 -0.000005161 0.000012613 0.000008175 0.000001806 0.000004378 -0.000007779 0.000006812 0.000004623 -0.000001415 0.000003562 0.000007599 0.000005265 -0.000004939 0.000003015 0.000012308 -0.000008021 0.000002319 0.000008765 -0.000000636 166.11579999999998 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278445 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19031.inp" -scrdir="/scratch/" chk=000278445-Freq.chk nprocshared=4 mem=3GB #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 000278445 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000288 0.000045 0.045644 0.016625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.281009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.0138332696 168 388 168 51 51 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 32 32 32 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 0 166.11579999999998 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822215 0.000000 2.370185 1.391712 0.000000 2.331982 3.634011 2.339949 0.000000 6.067446 3.515086 4.693469 6.976486 0.000000 5.059007 2.411452 3.704358 6.022801 1.567954 0.000000 5.680651 3.564423 4.546473 6.604730 1.558514 2.597930 0.000000 7.171452 4.781327 6.068824 8.343236 1.549638 2.576940 2.563815 0.000000 4.136430 1.318473 2.324809 4.663242 2.564758 1.525000 3.001146 3.934546 0.000000 6.062600 3.464229 4.627535 6.891590 2.594253 1.553126 3.981534 3.067667 2.524081 0.000000 5.123408 3.656926 4.673018 6.503539 2.623300 3.163918 1.546314 3.171768 3.604181 4.625668 0.000000 5.087406 2.513183 2.830873 4.928839 3.218523 2.639264 3.664820 4.670267 1.523022 3.176577 4.665667 0.000000 1.256422 2.422351 1.415341 1.400250 5.833283 4.831612 5.506834 7.115648 3.614662 5.782681 5.288758 4.245355 0.000000 6.703334 4.005858 5.006938 7.284566 1.113669 2.179908 2.161473 2.158358 2.833264 2.801096 3.539720 2.922535 6.279512 0.000000 4.610519 2.402282 3.793873 5.976164 2.182750 1.106666 2.858408 2.803710 2.113176 2.167576 2.840406 3.517520 4.660062 3.085672 0.000000 6.702045 4.645578 5.551135 7.541854 2.173203 3.536482 1.109532 2.758654 4.005755 4.760357 2.181741 4.430538 6.510529 2.454663 3.857785 0.000000 5.220061 3.150220 3.856506 5.814916 2.188986 2.846762 1.108914 3.513578 2.651324 4.260641 2.169889 3.048024 4.858027 2.453786 3.253506 1.774689 0.000000 7.910687 5.591572 6.811659 9.040987 2.194520 3.536282 2.717271 1.106125 4.746580 4.109187 3.377446 5.335751 7.848309 2.554775 3.781306 2.452346 3.720821 0.000000 6.903595 4.803183 6.157134 8.350663 2.208080 2.796906 2.928854 1.105839 4.213106 3.353307 2.967286 5.231166 7.039653 3.092851 2.571720 3.271189 3.940319 1.785873 0.000000 7.809498 5.290436 6.576963 8.899178 2.213968 2.902894 3.527168 1.104199 4.318986 2.797639 4.231086 4.905065 7.695605 2.460681 3.266212 3.712398 4.357691 1.782375 1.785184 0.000000 6.751136 4.022173 5.011229 7.267186 2.849743 2.217114 4.284127 3.410177 2.866708 1.107575 5.224964 2.957095 6.292898 2.602685 3.105510 4.917004 4.446619 4.303704 3.983191 2.976939 0.000000 6.785593 4.327845 5.582573 7.835407 2.877114 2.203676 4.336627 2.749543 3.485495 1.103661 4.846112 4.226846 6.654318 3.204490 2.492994 4.998524 4.852303 3.800677 2.886035 2.236363 1.784819 0.000000 5.716291 3.369535 4.403711 6.511797 3.551768 2.199139 4.789056 4.086019 2.717905 1.104869 5.258928 3.411308 5.448392 3.800709 2.528198 5.673091 4.941790 5.156947 4.202503 3.832179 1.791575 1.782611 0.000000 4.102974 2.857541 3.889070 5.661518 2.938821 2.891638 2.202787 3.650380 3.130666 4.364049 1.104399 4.403041 4.374643 3.906398 2.332190 3.107566 2.511547 4.125085 3.315110 4.594920 5.097147 4.685317 4.784830 0.000000 5.326378 4.289942 5.074404 6.629178 3.567034 4.180395 2.192296 4.130644 4.384306 5.679962 1.105630 5.313588 5.523560 4.345519 3.886390 2.488825 2.518560 4.131976 3.959352 5.217912 6.224905 5.942996 6.291608 1.781516 0.000000 5.866636 4.431824 5.574087 7.438827 2.884516 3.514701 2.208106 2.851304 4.314675 4.783945 1.105360 5.449175 6.161014 3.886358 3.038271 2.576872 3.104939 2.974721 2.362995 3.909141 5.458572 4.749235 5.466753 1.792214 1.782169 0.000000 5.100972 2.866694 2.838505 4.673073 3.658137 3.396279 3.666324 5.189140 2.190730 4.189717 4.687757 1.109760 4.164641 3.324751 4.187037 4.316581 2.785370 5.690259 5.775264 5.575944 3.974410 5.195678 4.481715 4.511197 5.122209 5.606602 0.000000 5.190392 2.892457 2.888780 4.723450 4.198476 3.362239 4.743543 5.569899 2.191291 3.539347 5.646703 1.109570 4.233380 3.894605 4.162519 5.536735 4.123304 6.312008 6.085419 5.675123 3.255117 4.637624 3.463013 5.253733 6.303592 6.415738 1.791264 0.000000 6.103295 3.399140 3.908168 6.028705 2.929067 2.696066 3.657993 4.244259 2.175609 2.943125 4.894506 1.100789 5.322147 2.302976 3.752590 4.236919 3.229124 4.837381 4.986248 4.320577 2.400115 3.892345 3.425889 4.834656 5.606373 5.551602 1.780179 1.780254 0.000000 3.267136 2.115454 1.027936 2.488914 4.947319 4.075065 4.845999 6.415614 2.561135 4.872474 5.245958 2.458361 2.119658 5.035178 4.409517 5.759120 4.015226 7.110413 6.664979 6.857739 5.033117 5.911558 4.687453 4.608388 5.617226 6.197024 2.280524 2.334012 3.553074 0.000000 2.533511 4.463677 3.262229 1.016574 7.833100 6.874364 7.386513 9.153479 5.579608 7.762333 7.129781 5.931403 2.063252 8.206170 6.719836 8.317915 6.628544 9.844694 9.081880 9.744677 8.200005 8.664951 7.342655 6.250125 7.172632 8.035266 5.665422 5.729415 7.031622 3.501740 0.000000 3.262251 3.950203 2.562514 1.017899 7.134965 6.222007 6.830541 8.575413 4.759362 6.996658 6.947808 4.704137 2.148012 7.289207 6.349377 7.720133 5.951444 9.256499 8.706272 9.071032 7.221406 8.009327 6.630414 6.192160 7.096138 7.926469 4.369778 4.365561 5.779113 2.283373 1.752913 0.000000 C9H19N3O 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 0 166.11579999999998 AuxInfo=1/0/N:11,8,10,12,7,5,6,9,13,4,2,3,1/CRV:8.3,9.3,11.2,13.1/rA:32O1N2NNCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s6;s7;s9;s1s3s4;s5;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2669511 0.3831981 0.3414974 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= 6786 NPrTT= 33741 LenC2= 6322 LenP2D= 21054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.06D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -592.638760648471 -592.505354387137 0.133406261334 -592.889070861954 -0.383716474817 -592.908675304701 -0.019604442747 -592.993911443350 -0.085236138648 -593.037137267906 -0.043225824556 -593.039887356404 -0.002750088498 -593.040031130498 -0.000143774094 -593.040074602202 -0.000043471704 -593.040076486523 -0.000001884322 -593.040394919379 -0.000318432855 -593.040395205742 -0.000000286363 -593.040395101543 0.000000104199 -593.040395280885 -0.000000179342 -593.040395291498 -0.000000010613 -593.040395291891 -0.000000000393 -593.040395291926 -0.000000000035 -593.040395291922 0.000000000004 -593.040395292 18 5.900585092185e+02 -3.053472278698e+03 1.034359540918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192940. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 2.27D+02 1.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 5.35D+01 2.02D+00. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 9.22D-02 3.40D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 6.63D-05 1.04D-03. 41 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 3.53D-09 5.10D-06. 4 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 1.03D-13 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.084 9.389 114.812 3.615 -9.736 103.614 258.681 26.009 189.395 -2.018 -37.861 186.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.400S 2018-03-25T12:23:32.000+02:00 -18.72096 -14.05072 -14.02710 -14.01743 -10.02470 -9.93854 -9.91111 -9.90088 -9.89947 -9.88336 -9.88319 -9.87774 -9.86527 -0.96028 -0.90912 -0.82951 -0.77327 -0.72784 -0.67916 -0.66235 -0.63425 -0.59279 -0.56887 -0.54388 -0.53270 -0.50695 -0.48061 -0.45848 -0.43865 -0.41269 -0.40330 -0.39485 -0.38490 -0.37768 -0.37060 -0.35422 -0.34355 -0.33582 -0.33109 -0.32551 -0.32235 -0.30561 -0.30303 -0.29327 -0.27044 -0.26651 -0.26240 -0.22274 -0.22078 -0.20328 -0.19481 -0.03693 0.02436 0.02489 0.06414 0.08809 0.09517 0.09990 0.10414 0.10789 0.11222 0.12339 0.12909 0.13553 0.14434 0.15106 0.15319 0.15843 0.16305 0.16860 0.17269 0.17421 0.18692 0.19151 0.19797 0.20602 0.21297 0.22590 0.23280 0.24271 0.24832 0.25562 0.25917 0.27455 0.28677 0.29074 0.30302 0.31788 0.32049 0.33074 0.33929 0.34751 0.36726 0.37105 0.38160 0.38588 0.41136 0.41870 0.43084 0.43970 0.45237 0.45466 0.46798 0.47387 0.47829 0.48921 0.49797 0.51150 0.51946 0.53665 0.54814 0.55867 0.58307 0.61306 0.62930 0.63241 0.67253 0.69368 0.71669 0.78601 0.79827 0.80825 0.84800 0.86647 0.88416 0.89319 0.91861 0.93338 0.94179 0.95189 1.01056 1.02683 1.04834 1.06267 1.06928 1.08161 1.08972 1.10009 1.12139 1.12260 1.13589 1.15027 1.16234 1.17649 1.21383 1.23593 1.26785 1.30245 1.31710 1.33521 1.34682 1.39881 1.48133 1.52761 1.66204 22.35498 22.44927 22.55977 22.61476 22.62037 22.64021 22.67269 22.68196 22.69883 31.43395 31.44750 31.54287 41.55141 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 O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.254044 0.033550 -0.409613 -0.654038 -0.011738 -0.140749 -0.383797 -0.758885 0.116441 -0.756592 -0.720514 -0.813222 0.294293 0.177040 0.246212 0.190057 0.202680 0.213975 0.219581 0.219948 0.197953 0.233580 0.231908 0.262560 0.208428 0.213749 0.230802 0.233714 0.251837 0.285156 0.342649 0.297077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.254044 0.033550 -0.124457 -0.014312 0.165302 0.105464 0.008940 -0.105381 0.116441 -0.093150 -0.035777 -0.096869 0.294293 0.00000 5.11096352e-02 -1.60430571e+00 1.79053652e+00 1.70083829e+02 9.38853423e+00 1.14811796e+02 3.61455118e+00 -9.73611639e+00 1.03614220e+02 -19.3865 -0.0007 -0.0004 -0.0003 3.9599 5.2512 13.5617 35.1602 58.5034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0169 34.7342 57.8005 100.0346 103.9494 114.9632 120.8710 165.6177 202.8912 213.8143 227.0511 245.2264 250.4679 253.0736 283.6896 285.6254 327.1178 363.5582 407.9197 421.9532 477.6873 506.0365 508.1377 537.2940 585.9387 586.9613 646.8308 711.3316 757.1830 782.6445 798.2301 882.0867 931.2055 951.0990 966.7989 981.7821 992.9615 1013.9302 1021.7677 1028.5078 1047.1033 1070.7875 1106.3618 1134.5789 1148.5216 1169.3677 1252.4573 1271.5436 1274.6114 1288.0895 1296.9249 1314.2568 1335.9939 1348.1317 1380.9146 1386.4411 1394.2837 1399.0102 1450.3561 1464.4747 1470.0308 1475.4759 1476.8657 1481.5969 1488.8482 1493.4613 1498.0689 1502.5691 1596.6733 1603.2844 1681.0196 2932.5991 2951.3015 2967.4530 2972.9335 2977.4177 2982.7579 3011.9116 3016.2892 3019.9906 3066.2074 3067.8838 3071.8189 3077.6176 3082.5047 3087.1168 3101.5046 3417.6761 3537.6894 3696.6632 4.4979 3.4800 2.9772 3.9368 2.0289 1.6498 3.2463 1.6431 1.1706 1.5357 1.4245 1.3299 1.6642 2.8022 2.1222 3.4865 2.2842 2.2270 2.7429 2.4639 1.2777 1.6128 2.4022 2.5135 3.3789 2.8806 3.5551 8.4711 2.0620 1.3415 2.6417 1.9262 2.7416 1.4874 1.5509 1.5048 1.7207 1.6090 1.3549 1.9786 2.4550 2.4379 2.7850 2.1992 2.3905 1.9845 1.4309 1.4348 1.8282 1.9054 1.8570 1.5254 1.4569 1.3669 1.2365 1.2089 1.1980 1.2043 1.2004 1.0707 1.0499 1.0557 1.0545 1.0513 1.0505 1.0517 1.1897 1.2786 4.1360 1.4277 5.4286 1.0794 1.0405 1.0609 1.0379 1.0365 1.0374 1.1001 1.0846 1.0974 1.0988 1.0981 1.0987 1.0991 1.1007 1.0983 1.0938 1.0748 1.0459 1.1034 0.0004 0.0025 0.0059 0.0232 0.0129 0.0128 0.0279 0.0266 0.0284 0.0414 0.0433 0.0471 0.0615 0.1057 0.1006 0.1676 0.1440 0.1734 0.2689 0.2585 0.1718 0.2433 0.3654 0.4275 0.6835 0.5847 0.8764 2.5254 0.6965 0.4841 0.9917 0.8830 1.4007 0.7928 0.8541 0.8546 0.9996 0.9746 0.8334 1.2332 1.5859 1.6469 2.0085 1.6680 1.8579 1.5988 1.3224 1.3668 1.7500 1.8626 1.8403 1.5523 1.5321 1.4637 1.3892 1.3691 1.3721 1.3888 1.4877 1.3530 1.3368 1.3541 1.3552 1.3596 1.3719 1.3821 1.5731 1.7007 6.2124 2.1623 9.0382 5.4693 5.3397 5.5043 5.4048 5.4139 5.4377 5.8799 5.8141 5.8972 6.0865 6.0893 6.1083 6.1337 6.1621 6.1669 6.1994 7.3964 7.7122 8.8839 16.5777 2.7869 0.5642 5.9288 0.1791 2.4676 2.7265 0.1224 0.0921 0.3776 0.0139 10.0856 1.9369 0.5054 2.9828 2.8066 1.1914 11.2235 3.4490 96.9892 247.9106 9.5489 11.4358 7.4247 15.6628 24.2678 9.8117 17.6075 0.8988 12.1721 1.1610 0.9382 1.2035 1.5052 12.4724 1.2909 8.6352 3.4849 4.0181 32.9597 15.4895 11.2142 114.3840 18.1101 25.6154 7.7804 15.5588 29.9672 44.7063 93.2468 188.4843 11.4937 0.7990 0.7714 21.4821 20.1680 20.3520 23.3179 173.1508 3.7671 7.0161 32.9155 13.0953 20.2208 7.5396 9.5655 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