Gaussian 09 GINC-KIMIK2023 CBGUSER 000252519 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.13379999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7729.inp" -scrdir="/scratch/" chk=000252519.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 000252519 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 19 6 8 20 13 14 9 10 13 11 12 14 8 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 1.4947 1.4923 1.0251 1.4947 1.4923 1.0251 1.1535 1.1535 1.5406 1.5396 1.4855 1.5406 1.5396 1.4855 1.5458 1.114 1.1106 1.1106 1.114 1.0966 1.0974 1.0945 1.1003 1.097 1.0946 1.0966 1.0974 1.0945 1.1003 1.097 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 1 1 1 9 9 10 2 2 2 11 11 12 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 19 19 8 20 20 9 10 13 10 13 13 11 12 14 12 14 14 8 15 16 15 16 16 7 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.5432 110.2051 110.2341 115.5459 110.207 110.2348 114.1295 107.8593 107.6231 110.5242 108.2761 108.2479 114.1271 107.8602 107.6222 110.5248 108.2774 108.2487 107.3149 110.3818 112.9977 108.8323 111.0103 106.2674 107.3088 112.9918 110.3943 111.0127 108.8319 106.2655 112.2023 111.3824 111.5634 106.6562 107.6242 107.1234 111.1006 111.3832 112.0263 107.1214 107.5755 107.3934 112.2027 111.3828 111.5631 106.6565 107.6233 107.1236 111.101 111.383 112.0263 107.121 107.5758 107.3931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 3 4 3 4 13 14 13 14 5 6 5 6 2 1 2 1 -1 -1 -2 -2 181.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0886 179.9567 179.9551 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 7 7 7 19 19 19 5 5 5 19 19 19 8 8 8 20 20 20 6 6 6 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 10 13 9 10 13 8 15 16 8 15 16 11 12 14 11 12 14 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 17 18 2 17 18 2 17 18 -52.5756 -175.8021 67.6122 73.1808 -50.0457 -166.6314 -158.7244 -40.2652 78.5719 75.5341 -166.0068 -47.1697 -52.5766 -175.8028 67.6107 73.1845 -50.0417 -166.6282 -158.5772 78.7241 -40.1153 75.6759 -47.0227 -165.8621 63.5355 -176.9747 -57.3231 -174.6943 -55.2045 64.4471 -56.286 63.2038 -177.1446 -51.0251 -170.3641 69.3235 -176.4216 64.2394 -56.073 65.1529 -54.1862 -174.4985 63.5278 -176.9814 -57.3297 -174.7022 -55.2114 64.4403 -56.2918 63.1989 -177.1493 -51.0264 -170.3652 69.323 -176.4208 64.2404 -56.0715 65.1513 -54.1875 -174.4994 -166.0025 -42.0867 74.5296 74.5408 -161.5434 -44.9271 -42.0767 81.8391 -161.5446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 7260 NPrTT= 36394 LenC2= 6542 LenP2D= 21535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.45D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00229 0.00230 0.00237 0.00242 0.00279 0.00322 0.00439 0.00471 0.00946 0.01532 0.04258 0.04290 0.04712 0.04736 0.05285 0.05341 0.05426 0.05492 0.05497 0.05513 0.05610 0.05629 0.05666 0.05690 0.05817 0.06130 0.06221 0.06238 0.07447 0.07841 0.08713 0.08759 0.08815 0.09168 0.11637 0.12491 0.12625 0.12682 0.14678 0.15955 0.16000 0.16000 0.16000 0.16000 0.16010 0.16018 0.16036 0.16043 0.16077 0.16131 0.17991 0.18533 0.19812 0.19874 0.21885 0.22267 0.22804 0.22911 0.27446 0.28251 0.28482 0.28569 0.28971 0.31477 0.32138 0.32185 0.32356 0.32541 0.32991 0.33208 0.33525 0.33644 0.33698 0.33945 0.33968 0.33971 0.34020 0.34049 0.34058 0.34193 0.34281 0.34288 0.34293 0.34475 0.37449 0.43124 0.43532 1.21073 1.32175 RFO step: Lambda=-5.09024439D-07. 1 2 3 0.00201480 0.00000229 0.00000000 0.00000160 0.00000003 0.00000003 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 A56 A57 A58 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 2.80669 2.78727 1.94256 2.80668 2.78719 1.94255 2.25408 2.25408 2.95621 2.93600 2.82400 2.95624 2.93598 2.82402 2.91389 2.08738 2.11527 2.11529 2.08739 2.08485 2.08664 2.08950 2.08275 2.08316 2.09107 2.08485 2.08664 2.08950 2.08276 2.08315 2.09106 2.07364 1.93874 1.97966 2.07355 1.93881 1.97980 1.99421 1.88055 1.89039 1.92170 1.88489 1.88952 1.99420 1.88062 1.89039 1.92167 1.88493 1.88945 1.91400 1.90093 1.98122 1.89581 1.90245 1.86732 1.91424 1.98123 1.90089 1.90236 1.89571 1.86728 1.94138 1.93725 1.90490 1.88604 1.89774 1.89557 1.92365 1.93665 1.91030 1.90384 1.90021 1.88850 1.94138 1.93721 1.90493 1.88602 1.89777 1.89556 1.92369 1.93664 1.91030 1.90382 1.90021 1.88849 3.16314 3.15895 3.12808 3.12307 -0.97433 -3.11572 1.12712 1.36949 -0.77190 -2.81224 -2.93476 -0.86228 1.21598 1.02207 3.09455 -1.11038 -0.97414 -3.11553 1.12736 1.36989 -0.77150 -2.81179 -2.93472 1.21594 -0.86224 1.02193 -1.11059 3.09441 1.02664 3.12728 -1.06726 -3.13771 -1.03707 1.05158 -1.07788 1.02276 3.11141 -0.97151 -3.08234 1.11788 3.12637 1.01554 -1.06743 1.06940 -1.04142 -3.12439 1.02640 3.12699 -1.06756 -3.13789 -1.03730 1.05134 -1.07814 1.02245 3.11108 -0.97151 -3.08233 1.11790 3.12635 1.01553 -1.06743 1.06939 -1.04143 -3.12438 -3.04950 -0.87063 1.15800 1.15804 -2.94628 -0.91764 -0.87075 1.30812 -2.94643 -0.00008 -0.00010 -0.00002 -0.00009 -0.00009 -0.00002 -0.00007 -0.00006 -0.00002 0.00000 -0.00004 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00014 0.00016 -0.00014 0.00019 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00019 -0.00018 0.00003 -0.00019 -0.00018 0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 0.00003 0.00001 0.00009 0.00009 0.00001 0.00008 0.00008 0.00000 0.00001 0.00006 0.00003 0.00008 0.00008 0.00000 0.00001 0.00006 0.00003 -0.00005 0.00009 -0.00029 -0.00005 0.00007 -0.00030 0.00001 0.00011 -0.00010 -0.00009 0.00000 0.00007 0.00001 0.00010 -0.00012 -0.00009 -0.00004 0.00015 -0.00015 0.00000 -0.00005 0.00008 0.00007 0.00007 -0.00015 -0.00006 0.00001 0.00006 0.00007 0.00007 0.00008 -0.00005 0.00011 -0.00013 0.00005 -0.00007 0.00013 0.00006 0.00005 -0.00004 -0.00019 -0.00002 0.00009 -0.00004 0.00009 -0.00012 0.00005 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-0.00163 -0.00117 -0.00122 -0.00124 -0.00023 -0.00036 -0.00035 -0.00009 -0.00021 -0.00021 -0.00005 -0.00017 -0.00017 -0.00026 -0.00033 -0.00036 -0.00028 -0.00035 -0.00039 -0.00029 -0.00036 -0.00039 -0.00026 -0.00038 -0.00038 -0.00013 -0.00024 -0.00025 -0.00003 -0.00014 -0.00015 -0.00024 -0.00030 -0.00034 -0.00026 -0.00032 -0.00036 -0.00025 -0.00031 -0.00034 -0.00026 -0.00033 -0.00017 -0.00016 -0.00023 -0.00007 -0.00032 -0.00039 -0.00023 2.80647 2.78705 1.94255 2.80646 2.78698 1.94254 2.25402 2.25402 2.95614 2.93599 2.82390 2.95616 2.93599 2.82391 2.91394 2.08739 2.11535 2.11537 2.08739 2.08493 2.08670 2.08950 2.08274 2.08322 2.09108 2.08493 2.08670 2.08949 2.08275 2.08322 2.09108 2.07358 1.93876 1.97937 2.07349 1.93881 1.97951 1.99416 1.88070 1.89028 1.92169 1.88488 1.88957 1.99415 1.88076 1.89026 1.92166 1.88487 1.88957 1.91392 1.90089 1.98114 1.89581 1.90260 1.86739 1.91416 1.98115 1.90086 1.90249 1.89571 1.86735 1.94137 1.93723 1.90502 1.88596 1.89778 1.89552 1.92376 1.93670 1.91036 1.90381 1.90004 1.88847 1.94139 1.93719 1.90503 1.88594 1.89781 1.89552 1.92379 1.93669 1.91038 1.90379 1.90003 1.88845 3.16116 3.16111 3.12593 3.12590 -0.97414 -3.11558 1.12718 1.36918 -0.77226 -2.81268 -2.93628 -0.86387 1.21439 1.02092 3.09333 -1.11160 -0.97380 -3.11524 1.12751 1.36972 -0.77172 -2.81216 -2.93629 1.21432 -0.86387 1.02076 -1.11181 3.09318 1.02641 3.12692 -1.06761 -3.13779 -1.03728 1.05137 -1.07793 1.02259 3.11124 -0.97177 -3.08266 1.11752 3.12609 1.01519 -1.06782 1.06911 -1.04178 -3.12479 1.02613 3.12661 -1.06795 -3.13801 -1.03754 1.05109 -1.07817 1.02230 3.11093 -0.97175 -3.08263 1.11756 3.12609 1.01521 -1.06778 1.06915 -1.04173 -3.12473 -3.04976 -0.87096 1.15784 1.15788 -2.94651 -0.91771 -0.87107 1.30773 -2.94666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.009088 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.821955e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 19 6 8 20 13 14 9 10 13 11 12 14 8 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 1.4852 1.475 1.028 1.4852 1.4749 1.028 1.1928 1.1928 1.5644 1.5537 1.4944 1.5644 1.5537 1.4944 1.542 1.1046 1.1194 1.1194 1.1046 1.1033 1.1042 1.1057 1.1021 1.1024 1.1065 1.1033 1.1042 1.1057 1.1021 1.1024 1.1065 -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 = -0.0001|-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 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 5 5 7 6 6 8 1 1 1 9 9 10 2 2 2 11 11 12 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 19 19 8 20 20 9 10 13 10 13 13 11 12 14 12 14 14 8 15 16 15 16 16 7 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.8109 111.0819 113.4259 118.8058 111.0856 113.4344 114.2596 107.7475 108.3117 110.1055 107.9962 108.2618 114.2595 107.7514 108.3112 110.1038 107.9986 108.2574 109.6642 108.9154 113.5153 108.6217 109.0026 106.9893 109.6781 113.5163 108.9131 108.9971 108.6161 106.987 111.2326 110.9965 109.1429 108.0621 108.7324 108.608 110.2172 110.962 109.4519 109.0821 108.8739 108.2029 111.2331 110.994 109.1446 108.0609 108.7342 108.6078 110.2193 110.9615 109.452 109.0808 108.8739 108.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 3 4 3 13 14 13 5 6 5 2 1 2 -1 -1 -2 181.2346 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 180.9948 179.2259 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 7 7 7 19 19 19 5 5 5 19 19 19 8 8 8 20 20 20 6 6 6 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 9 10 13 9 10 13 8 15 16 8 15 16 11 12 14 11 12 14 7 17 18 7 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 17 18 2 17 18 2 17 -55.8253 -178.5174 64.5793 78.4657 -44.2264 -161.1297 -168.1494 -49.4048 69.6703 58.5603 177.3049 -63.62 -55.8141 -178.5068 64.593 78.489 -44.2037 -161.1039 -168.1473 69.6685 -49.4027 58.5522 -63.632 177.2968 58.8222 179.18 -61.1494 -179.7774 -59.4196 60.251 -61.758 58.5998 178.2705 -55.6635 -176.605 64.0495 179.1278 58.1863 -61.1591 61.2723 -59.6692 -179.0146 58.8082 179.1632 -61.1669 -179.7876 -59.4327 60.2372 -61.773 58.582 178.2519 -55.6634 -176.6045 64.0509 179.1265 58.1855 -61.1591 61.2717 -59.6694 -179.014 -174.7234 -49.8834 66.3488 66.3508 -168.8092 -52.577 -49.8903 74.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731304 0.000000 3.412285 5.750186 0.000000 5.748352 3.412220 6.113385 0.000000 1.494729 4.962142 2.638873 6.708616 0.000000 4.962079 1.494713 6.710125 2.638873 6.241174 0.000000 1.492305 2.447276 3.781008 4.747665 2.526819 3.800730 0.000000 2.447388 1.492286 4.750263 3.780908 3.801299 2.526827 1.545829 0.000000 2.547652 5.366579 3.446091 7.470001 1.540626 6.788974 3.025012 4.530824 0.000000 2.452811 6.180536 3.439354 7.866916 1.539644 7.388696 3.835396 4.871283 2.531266 0.000000 5.367320 2.547599 7.472106 3.446102 6.789815 1.540619 4.530945 3.024998 7.523120 7.696912 0.000000 6.180508 2.452807 7.868010 3.439414 7.388481 1.539640 4.870901 3.835395 7.695757 8.629351 2.531265 0.000000 2.405313 5.247748 1.153461 6.232660 1.485531 6.364242 3.010448 4.148758 2.452703 2.451465 7.050116 7.537366 0.000000 5.246651 2.405284 6.233428 1.153460 6.363407 1.485530 4.146910 3.010435 7.048561 7.536878 2.452717 2.451472 6.140556 0.000000 2.150792 2.803640 3.113366 4.401923 2.671069 4.022394 1.113992 2.177686 3.086664 4.136598 4.993473 5.019388 2.607914 4.021672 0.000000 2.180666 2.571856 4.537921 5.390481 2.987656 4.060812 1.110559 2.203168 2.939637 4.294213 4.876425 4.844385 3.703386 4.664843 1.779726 0.000000 2.572102 2.180575 5.393332 4.539542 4.061156 2.988793 2.203196 1.110556 4.875454 4.844674 2.941411 4.294825 4.666787 3.704952 3.093035 2.707474 0.000000 2.803649 2.150927 4.406361 3.113614 4.023825 2.670417 2.177673 1.113982 4.994616 5.020315 3.084770 4.136287 4.024975 2.607859 2.404053 3.093006 1.779693 0.000000 1.025122 4.003796 4.361742 6.391655 2.084115 5.239941 2.082314 2.777735 2.874552 2.578613 5.448150 6.412805 3.296004 5.758457 2.993209 2.415589 2.513555 3.340609 0.000000 4.004573 1.025109 6.393709 4.361683 5.240504 2.084113 2.778836 2.082295 5.447865 6.413215 2.874541 2.578609 5.759908 3.295977 3.342107 2.515051 2.414717 2.993089 4.055428 0.000000 2.870878 4.896618 3.499837 6.962493 2.202944 6.321565 2.779080 4.320406 1.096628 3.499941 7.244702 7.083819 2.700260 6.549751 2.598211 2.530542 4.868409 4.817671 3.347015 4.989262 0.000000 3.492941 6.408422 3.552824 8.309544 2.193318 7.812809 4.058357 5.564498 1.097405 2.755855 8.575639 8.711015 2.743355 7.978091 3.966215 4.007355 5.925810 5.936689 3.831196 6.519167 1.759765 0.000000 2.814303 5.505157 4.480569 8.002935 2.193418 6.970887 3.318212 4.729140 1.094546 2.830711 7.600018 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3.848411 4.890624 2.555788 0.000000 5.464217 2.561729 7.979719 3.491901 6.913574 1.564375 4.586525 3.113049 7.545650 7.785071 0.000000 6.212182 2.454960 7.963490 3.498685 7.433686 1.553655 4.890925 3.848371 7.786027 8.664864 2.555767 0.000000 2.415333 5.306567 1.192806 6.765835 1.494398 6.571885 3.035480 4.299337 2.474870 2.470264 7.391355 7.603084 0.000000 5.306329 2.415330 6.769163 1.192807 6.571796 1.494406 4.299385 3.035492 7.391659 7.602563 2.474925 2.470196 6.531681 0.000000 2.109963 2.752574 3.154956 4.776486 2.740828 4.078368 1.104596 2.164612 3.318480 4.169782 5.098308 4.978830 2.649772 4.262087 0.000000 2.178520 2.632457 4.473503 5.684407 2.962184 4.103310 1.119355 2.180510 2.945402 4.311878 4.819336 4.883334 3.631125 4.852909 1.787636 0.000000 2.632065 2.178502 5.686198 4.469332 4.102943 2.962068 2.180445 1.119364 4.819084 4.882719 2.945138 4.311757 4.852643 3.631186 3.081061 2.610591 0.000000 2.752250 2.109901 4.778388 3.150282 4.078093 2.740645 2.164541 1.104599 5.098224 4.978256 3.318118 4.169692 4.261919 2.649724 2.431070 3.081066 1.787619 0.000000 1.027961 4.046747 4.408227 6.261607 2.088296 5.201902 2.106605 2.709507 2.940364 2.549074 5.372668 6.458604 3.303240 5.651217 2.995992 2.552047 2.427863 3.111878 0.000000 4.046975 1.027955 6.266637 4.407922 5.202373 2.088333 2.709796 2.106662 5.373498 6.458901 2.940600 2.549050 5.651580 3.303201 3.112209 2.428419 2.552213 2.996000 4.241696 0.000000 2.841752 4.955210 3.587590 7.614103 2.216864 6.436587 2.832126 4.345545 1.103257 3.525167 7.225985 7.134028 2.752805 6.975823 2.870530 2.429095 4.747462 4.953055 3.369188 4.767721 0.000000 3.506272 6.493234 3.537623 8.865939 2.214578 7.945138 4.129242 5.625397 1.104202 2.807389 8.625627 8.787428 2.724095 8.350420 4.167912 3.995158 5.892999 6.056284 3.904392 6.412414 1.786575 0.000000 2.827898 5.650785 4.527646 8.404017 2.191867 7.072874 3.444033 4.758106 1.105716 2.786390 7.510117 7.953399 3.432897 7.715420 3.943249 3.093805 4.749736 5.401928 2.815098 5.440960 1.795360 1.794729 0.000000 2.668200 6.279812 3.572455 7.570608 2.193652 7.356361 4.090487 4.875030 3.518271 1.102145 7.646281 8.693239 2.728781 7.346138 4.366913 4.780122 4.855501 4.731409 2.768583 6.684501 4.376986 3.816989 3.799422 0.000000 3.425123 7.143759 3.551150 8.855496 2.203292 8.409345 4.716207 5.879795 2.793288 1.102360 8.838486 9.588068 2.727038 8.545186 4.886421 5.098741 5.943128 5.957036 3.607099 7.358022 3.812698 2.592114 3.126099 1.795638 0.000000 2.727273 6.372759 4.531188 8.377831 2.187088 7.575583 4.119092 5.046072 2.796267 1.106545 7.742763 8.811976 3.431876 7.910483 4.682158 4.416612 4.806645 5.280776 2.396173 6.513636 3.809495 3.157940 2.569884 1.796718 1.789339 0.000000 4.954282 2.841666 7.615513 3.583755 6.435694 2.216882 4.345188 2.831784 7.225435 7.132584 1.103257 3.525155 6.975104 2.752997 4.952840 4.747382 2.428688 2.870062 4.766584 3.369326 7.062030 8.295097 7.165574 6.896447 8.212280 7.062123 0.000000 6.492532 3.506257 8.868433 3.536271 7.944572 2.214561 5.625256 4.128962 8.625581 8.786240 1.104204 2.807432 8.349978 2.723979 6.056303 5.893259 3.994838 4.167405 6.411466 3.904636 8.295663 9.698614 8.609275 8.576990 9.844228 8.761609 1.786563 0.000000 5.650546 2.828066 8.407332 4.526203 7.072806 2.191902 4.758313 3.444040 7.510474 7.952855 1.105715 2.786277 7.715443 3.432951 5.402283 4.750284 3.093746 3.943105 5.440409 2.815551 7.166463 8.609673 7.340256 7.941513 9.001335 7.785759 1.795379 1.794727 0.000000 6.280146 2.668301 7.576986 3.576793 7.357138 2.193674 4.875503 4.090581 7.647598 8.693663 3.518279 1.102148 7.347023 2.728724 4.732190 4.856228 4.780134 4.367005 6.684492 2.768454 6.898190 8.578614 7.942403 8.760797 9.539815 8.951946 4.377014 3.817014 3.799365 0.000000 7.143664 3.425153 8.860585 3.554924 8.409608 2.203277 5.880023 4.716119 8.839328 9.587840 2.793240 1.102358 8.545587 2.726945 5.957542 5.943697 5.098565 4.886256 7.357588 3.607104 8.213657 9.845303 9.001755 9.539127 10.534801 9.733093 3.812699 2.592134 3.125892 1.795625 0.000000 6.372872 2.727348 8.383545 4.533569 7.576105 2.187079 5.046433 4.119047 7.743854 8.812111 2.796236 1.106543 7.911090 3.431826 5.281416 4.807356 4.416453 4.682060 6.513357 2.396237 7.063713 8.762929 7.786439 8.951659 9.733473 8.847142 3.809425 3.158044 2.569750 1.796719 1.789331 0.000000 1.2824756 0.2554465 0.2410389 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= 173 173 173 173 173 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 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= 7260 NPrTT= 36394 LenC2= 6519 LenP2D= 21427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.52D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -609.659354550117 -609.714214230171 -0.054859680054 -609.861237568891 -0.147023338720 -609.273402904993 0.587834663899 -609.902119058211 -0.628716153218 -609.962137060825 -0.060018002614 -609.962230197447 -0.000093136622 -609.962255076113 -0.000024878665 -609.962375628424 -0.000120552312 -609.962375719319 -0.000000090895 -609.962375719433 -0.000000000114 -609.962375835373 -0.000000115940 -609.962375846422 -0.000000011049 -609.962375846592 -0.000000000170 -609.962375846627 -0.000000000034 -609.962375846624 0.000000000003 -609.962375847 16 6.072762572366e+02 -3.139459722993e+03 1.061458538009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42255911e-03 3.50844156e+00 1.07472746e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000356129 -0.007293435 0.010889212 -0.000385175 -0.007217180 -0.010938245 -0.000363720 -0.088690719 0.007730516 0.000410964 -0.088645242 -0.008268605 -0.004146558 0.002743609 -0.005627640 0.004149200 0.002712262 0.005644129 -0.000019112 -0.004638015 -0.011073096 0.000049371 -0.004713876 0.011026153 0.004675044 -0.000492819 0.009165639 0.004074527 -0.004835257 -0.008243556 -0.004690436 -0.000439329 -0.009165144 -0.004067912 -0.004887116 0.008213208 0.000369953 0.084450250 -0.008290064 -0.000415798 0.084402040 0.008798683 -0.000309055 0.004782555 -0.004973525 -0.001897768 0.002338492 0.001087097 0.001905036 0.002340513 -0.001071068 0.000309899 0.004737507 0.005024195 0.001969109 0.003749770 -0.003789651 -0.001967341 0.003727304 0.003818356 -0.004054068 -0.001813619 0.002563551 0.004885176 -0.002569834 -0.000251042 -0.001244244 0.007389931 -0.003485742 -0.003035942 -0.001541599 -0.000418193 0.003866219 -0.001521188 0.002289881 -0.001150528 0.007980340 0.002485552 0.004056724 -0.001796767 -0.002577749 -0.004886063 -0.002572178 0.000235565 0.001241333 0.007368612 0.003529672 0.003037120 -0.001543517 0.000408592 -0.003864962 -0.001507822 -0.002297994 0.001142875 0.007996330 -0.002438689 0.088690719 0.018277083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.973963442269 -609.974003048787 -0.000039606518 -609.974003277157 -0.000000228370 -609.974003317429 -0.000000040272 -609.974003576541 -0.000000259112 -609.974003585798 -0.000000009256 -609.974003585896 -0.000000000098 -609.974003585916 -0.000000000020 -609.974003585927 -0.000000000011 -609.974003586 9 6.067303554617e+02 -3.119305957081e+03 1.051642006011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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0.11239 0.22538 1.17469 0.81366 0.78993 0.33399 0.77556 0.92887 0.78853 0.24027 0.11308 0.22454 0.51241 0.22516 0.51425 0.31394 0.51425 0.31395 0.51240 0.22511 0.50379 0.24177 0.50378 0.24176 0.51097 0.24895 0.50845 0.25905 0.50927 0.27903 0.50741 0.23794 0.50896 0.26126 0.50947 0.28236 0.51097 0.24890 0.50845 0.25904 0.50926 0.27902 0.50742 0.23798 0.50896 0.26128 0.50948 0.28235 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 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.336920 -0.336976 -0.010134 -0.010243 0.258794 0.258819 -0.391062 -0.391095 -0.690054 -0.712955 -0.690035 -0.712965 -0.183260 -0.183128 0.262434 0.171814 0.171804 0.262489 0.254437 0.254463 0.240080 0.232502 0.211702 0.254651 0.229778 0.208172 0.240137 0.232509 0.211718 0.254599 0.229758 0.208168 0.00000 -1.84386055e-03 3.47990778e+00 1.26511881e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 8.8450 0.0322 8.8451 -81.3720 -98.8296 -84.8622 0.0438 -8.1479 -0.0599 6.9826 -10.4750 3.4924 0.0438 -8.1479 -0.0599 -0.2600 32.4295 0.0570 -0.1777 81.5952 0.2878 0.0693 0.7467 0.1506 10.6875 -4851.5674 -880.5297 -504.4691 0.8511 -7.4649 0.6943 -1.0308 93.2715 -0.6523 -1165.4551 -919.3646 -214.4857 -0.9523 -21.6778 -0.4176 0 -609.9740036 6.719E-9 4.56E-5 5.1914074,-7.7878971,2.5964897,0.0325616,-6.0577405,-0.0445398 C01 [X(C10H18N4)] -0.0018439 3.4799078 0.0126512 @ 0.000009001 -0.000036058 0.000070609 -0.000020204 -0.000045804 -0.000080854 -0.000052689 0.000082889 0.000056160 -0.000044869 0.000025633 0.000119026 -0.000096211 0.000016475 0.000086571 -0.000003158 -0.000045803 0.000111303 0.000051287 0.000017781 -0.000022075 -0.000046376 0.000005962 0.000010757 -0.000030564 0.000018391 -0.000056718 -0.000012091 -0.000028375 0.000013181 0.000026659 -0.000017378 0.000037149 0.000023825 0.000025377 -0.000006799 0.000084796 -0.000069323 -0.000148799 0.000113762 0.000050724 -0.000224080 0.000009261 -0.000007222 -0.000010448 0.000024759 0.000013040 0.000010120 -0.000023696 0.000014717 -0.000006332 -0.000003509 -0.000000191 0.000012247 -0.000016655 -0.000003762 0.000022767 0.000011464 -0.000006863 -0.000019356 -0.000017493 -0.000008025 0.000018900 0.000018049 -0.000005994 0.000006760 0.000008245 0.000003628 0.000008381 0.000006332 0.000011751 -0.000003383 0.000024900 -0.000002505 0.000001318 -0.000003675 -0.000000934 -0.000007182 0.000017011 -0.000009519 -0.000018638 -0.000017114 -0.000005052 -0.000007010 -0.000003946 -0.000003460 0.000002894 -0.000005085 0.000013020 0.000004356 -0.000026336 -0.000001528 -0.000002497 -0.000005683 -0.000001594 0.000021672 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000252519 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7628.inp" -scrdir="/scratch/" chk=000252519-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 000252519 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000228 0.000055 0.096865 0.030318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.759466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.9595759854 176 408 176 53 53 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 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758379 0.000000 3.466556 5.838952 0.000000 5.834473 3.465648 6.834955 0.000000 1.485235 5.006199 2.686997 7.008010 0.000000 5.005969 1.485230 7.012018 2.687013 6.336135 0.000000 1.474961 2.466718 3.836216 4.978170 2.548113 3.852715 0.000000 2.466540 1.474920 4.981019 3.832798 3.852629 2.548007 1.541964 0.000000 2.561722 5.464788 3.493809 7.977001 1.564361 6.914005 3.113260 4.586605 0.000000 2.454910 6.212138 3.495644 7.958058 1.553663 7.433269 3.848411 4.890624 2.555788 0.000000 5.464217 2.561730 7.979719 3.491901 6.913574 1.564375 4.586525 3.113049 7.545651 7.785071 0.000000 6.212181 2.454960 7.963490 3.498685 7.433685 1.553655 4.890925 3.848370 7.786027 8.664864 2.555767 0.000000 2.415334 5.306567 1.192806 6.765836 1.494399 6.571885 3.035481 4.299337 2.474871 2.470264 7.391355 7.603084 0.000000 5.306328 2.415330 6.769163 1.192807 6.571796 1.494406 4.299384 3.035492 7.391659 7.602563 2.474926 2.470195 6.531681 0.000000 2.109963 2.752573 3.154956 4.776487 2.740828 4.078367 1.104595 2.164611 3.318480 4.169782 5.098307 4.978830 2.649773 4.262087 0.000000 2.178520 2.632456 4.473504 5.684408 2.962185 4.103310 1.119356 2.180510 2.945402 4.311878 4.819337 4.883334 3.631126 4.852909 1.787637 0.000000 2.632065 2.178503 5.686198 4.469332 4.102943 2.962067 2.180445 1.119364 4.819084 4.882719 2.945138 4.311756 4.852644 3.631186 3.081061 2.610591 0.000000 2.752249 2.109901 4.778388 3.150283 4.078093 2.740645 2.164540 1.104599 5.098224 4.978255 3.318118 4.169691 4.261919 2.649724 2.431069 3.081066 1.787619 0.000000 1.027960 4.046747 4.408227 6.261607 2.088296 5.201901 2.106605 2.709507 2.940365 2.549074 5.372668 6.458604 3.303240 5.651216 2.995991 2.552047 2.427863 3.111877 0.000000 4.046974 1.027956 6.266637 4.407923 5.202373 2.088333 2.709796 2.106662 5.373497 6.458901 2.940601 2.549050 5.651580 3.303202 3.112209 2.428419 2.552214 2.996000 4.241696 0.000000 2.841752 4.955210 3.587591 7.614104 2.216864 6.436587 2.832126 4.345545 1.103258 3.525168 7.225985 7.134028 2.752806 6.975823 2.870530 2.429096 4.747463 4.953055 3.369189 4.767721 0.000000 3.506272 6.493233 3.537623 8.865939 2.214577 7.945138 4.129242 5.625397 1.104202 2.807389 8.625627 8.787428 2.724095 8.350419 4.167912 3.995158 5.893000 6.056283 3.904392 6.412413 1.786575 0.000000 2.827898 5.650785 4.527647 8.404017 2.191867 7.072874 3.444034 4.758107 1.105716 2.786390 7.510118 7.953400 3.432898 7.715420 3.943250 3.093805 4.749737 5.401928 2.815099 5.440960 1.795360 1.794729 0.000000 2.668201 6.279812 3.572454 7.570608 2.193652 7.356360 4.090487 4.875030 3.518272 1.102144 7.646281 8.693239 2.728781 7.346138 4.366913 4.780122 4.855502 4.731409 2.768584 6.684501 4.376986 3.816988 3.799422 0.000000 3.425124 7.143759 3.551150 8.855496 2.203292 8.409345 4.716207 5.879795 2.793288 1.102360 8.838486 9.588068 2.727038 8.545185 4.886421 5.098741 5.943129 5.957036 3.607099 7.358022 3.812699 2.592114 3.126099 1.795637 0.000000 2.727274 6.372759 4.531188 8.377832 2.187088 7.575582 4.119092 5.046072 2.796267 1.106545 7.742764 8.811976 3.431876 7.910483 4.682158 4.416612 4.806646 5.280776 2.396173 6.513636 3.809495 3.157940 2.569884 1.796718 1.789338 0.000000 4.954282 2.841666 7.615513 3.583755 6.435694 2.216882 4.345187 2.831784 7.225435 7.132584 1.103257 3.525155 6.975104 2.752998 4.952840 4.747382 2.428687 2.870062 4.766584 3.369326 7.062030 8.295097 7.165573 6.896447 8.212280 7.062123 0.000000 6.492532 3.506258 8.868434 3.536272 7.944572 2.214561 5.625256 4.128962 8.625582 8.786240 1.104204 2.807433 8.349979 2.723980 6.056303 5.893260 3.994838 4.167405 6.411466 3.904637 8.295664 9.698615 8.609276 8.576990 9.844229 8.761610 1.786564 0.000000 5.650546 2.828067 8.407332 4.526203 7.072806 2.191901 4.758313 3.444040 7.510474 7.952855 1.105715 2.786277 7.715444 3.432951 5.402283 4.750283 3.093745 3.943104 5.440409 2.815552 7.166463 8.609673 7.340256 7.941513 9.001335 7.785759 1.795378 1.794727 0.000000 6.280146 2.668300 7.576986 3.576793 7.357138 2.193674 4.875503 4.090581 7.647598 8.693662 3.518280 1.102147 7.347024 2.728723 4.732190 4.856228 4.780134 4.367004 6.684492 2.768454 6.898190 8.578614 7.942404 8.760797 9.539815 8.951946 4.377014 3.817014 3.799365 0.000000 7.143664 3.425154 8.860585 3.554924 8.409608 2.203277 5.880023 4.716119 8.839329 9.587840 2.793240 1.102358 8.545588 2.726945 5.957543 5.943697 5.098565 4.886256 7.357587 3.607104 8.213657 9.845304 9.001756 9.539127 10.534801 9.733094 3.812700 2.592134 3.125891 1.795625 0.000000 6.372871 2.727348 8.383546 4.533569 7.576105 2.187079 5.046433 4.119046 7.743853 8.812111 2.796236 1.106544 7.911090 3.431827 5.281416 4.807355 4.416452 4.682059 6.513357 2.396237 7.063713 8.762929 7.786439 8.951659 9.733473 8.847142 3.809424 3.158044 2.569750 1.796719 1.789332 0.000000 C10H18N4 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 0 176.13379999999995 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.2,8.2,11.1,12.1/rA:32NNN1N1CCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2s7;s5;s5;s6;s6;s3s5;s4s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2824754 0.2554465 0.2410389 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= 7260 NPrTT= 36394 LenC2= 6519 LenP2D= 21427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.52D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -609.680769725388 -609.717475841240 -0.036706115852 -609.840793342463 -0.123317501223 -609.405645586699 0.435147755764 -609.938294767031 -0.532649180332 -609.973489899215 -0.035195132183 -609.973772187293 -0.000282288079 -609.973796474530 -0.000024287236 -609.973800209331 -0.000003734801 -609.974006279749 -0.000206070418 -609.974006233232 0.000000046517 -609.974006374975 -0.000000141743 -609.974006480354 -0.000000105380 -609.974006488817 -0.000000008463 -609.974006488994 -0.000000000177 -609.974006489000 -0.000000000006 -609.974006489002 -0.000000000002 -609.974006489 17 6.067303553879e+02 -3.119305914524e+03 1.051641976662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095590. 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= 15576 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= 6.58D-15 1.01D-09 XBig12= 1.72D+02 4.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 1.81D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.34D+00 1.70D-01. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 3.45D-04 2.00D-03. 42 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 5.94D-08 4.33D-05. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 5.20D-12 2.53D-07. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 8.77D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.551 0.044 132.263 0.874 0.012 110.421 188.160 0.169 255.360 -1.888 0.083 181.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.300S 2018-02-16T00:46:05.000+01:00 -14.01209 -14.01208 -14.00133 -14.00131 -9.99130 -9.99129 -9.94292 -9.94291 -9.93229 -9.93220 -9.90945 -9.90945 -9.90733 -9.90730 -0.86141 -0.85312 -0.82936 -0.82582 -0.74308 -0.72031 -0.65143 -0.64480 -0.63810 -0.58922 -0.58732 -0.56243 -0.47925 -0.46846 -0.44763 -0.43532 -0.41975 -0.41866 -0.41238 -0.39635 -0.38200 -0.36758 -0.36104 -0.36086 -0.35909 -0.35456 -0.34571 -0.33168 -0.33162 -0.32450 -0.32036 -0.29735 -0.29690 -0.29261 -0.29168 -0.28575 -0.28522 -0.19254 -0.18684 -0.01704 -0.01593 -0.00787 -0.00759 0.04367 0.05164 0.06822 0.06848 0.09426 0.09598 0.09842 0.09969 0.11464 0.11507 0.12657 0.13000 0.13849 0.14437 0.14646 0.14800 0.14977 0.16024 0.16091 0.16846 0.17701 0.18180 0.19008 0.19344 0.19599 0.20061 0.20272 0.22414 0.23805 0.24360 0.25187 0.26283 0.26855 0.26891 0.27390 0.28632 0.29989 0.30088 0.31358 0.32280 0.33694 0.34793 0.35834 0.36196 0.36430 0.36450 0.39349 0.39570 0.39650 0.40041 0.40873 0.42210 0.46418 0.46554 0.49177 0.49554 0.50733 0.50884 0.53014 0.57359 0.58720 0.60028 0.62516 0.64550 0.65787 0.67176 0.68075 0.74120 0.74420 0.76825 0.80304 0.81531 0.83657 0.86583 0.88534 0.90569 0.92433 0.92792 0.96206 0.96250 0.97709 0.99217 1.02755 1.04259 1.04414 1.05788 1.07040 1.07863 1.09305 1.09997 1.11617 1.11677 1.12350 1.16262 1.17438 1.21949 1.23196 1.23657 1.25048 1.25274 1.30766 1.34840 1.36441 1.48262 1.56943 22.43523 22.46597 22.55041 22.58968 22.59172 22.60676 22.60739 22.63019 22.63357 22.64693 31.49241 31.49349 31.50684 31.51407 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 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.336921 -0.336976 -0.010124 -0.010228 0.258819 0.258851 -0.391078 -0.391121 -0.690100 -0.712987 -0.690079 -0.712994 -0.183286 -0.183164 0.262444 0.171819 0.171811 0.262500 0.254444 0.254468 0.240080 0.232518 0.211715 0.254660 0.229794 0.208185 0.240138 0.232523 0.211730 0.254607 0.229774 0.208178 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 N N N N C C C C C C C C C C -0.082477 -0.082508 -0.010124 -0.010228 0.258819 0.258851 0.043184 0.043191 -0.005787 -0.020349 -0.005687 -0.020435 -0.183286 -0.183164 0.00000 -2.40118569e-03 -3.47985492e+00 3.30455039e-03 1.45551003e+02 4.35565299e-02 1.32263060e+02 8.73885319e-01 1.16033572e-02 1.10421220e+02 -5.5580 -3.5829 -2.9621 -0.0011 -0.0010 -0.0009 17.6470 30.9318 66.2041 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 17.4230 30.8912 66.1845 72.3318 110.1023 128.3033 143.9455 174.8653 175.7995 184.3041 212.1572 213.1150 218.2997 233.1377 258.6239 260.0659 311.2275 348.7697 371.1659 385.7099 389.4786 431.4994 453.2191 517.7885 545.0511 565.5347 567.5249 596.3835 612.0386 685.5853 701.9498 827.8849 890.9528 894.7750 911.3004 924.7153 926.9694 948.5178 1001.7900 1002.7509 1064.7256 1080.2806 1115.4713 1120.4619 1157.0299 1159.0320 1172.6895 1187.9227 1199.6452 1233.9270 1260.3488 1284.8488 1326.2339 1370.0332 1373.0169 1386.3350 1390.3678 1392.9278 1441.4765 1443.5083 1456.0881 1456.4307 1463.4893 1463.7896 1475.8464 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