Gaussian 09 GINC-KIMIK2077 CBGUSER 000221142 EM64L-G09RevD.01 30-Nov-2017 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 160.15269999999998 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27938.inp" -scrdir="/scratch/" chk=000221142.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 000221142 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 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 5 11 6 22 11 23 24 11 25 6 7 12 8 13 9 14 15 10 16 17 10 18 19 20 21 1.8318 1.7912 1.4385 0.9783 1.4095 1.0104 1.0112 1.2838 1.0144 1.5386 1.5239 1.1212 1.5376 1.113 1.5367 1.1103 1.1081 1.5309 1.1066 1.1092 1.5348 1.1079 1.106 1.1073 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 11 23 11 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 14 6 6 6 10 10 16 7 7 7 10 10 18 8 8 8 9 9 20 1 1 3 1 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 22 23 24 24 25 6 7 12 7 12 12 5 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 3 4 4 105.5546 111.3929 117.7112 119.0995 112.8 121.5465 105.1933 109.2285 109.406 112.3351 109.9667 110.5477 110.1469 103.6023 108.2651 110.878 112.3435 111.2175 110.3333 109.7855 111.1669 109.7803 109.7104 105.9713 111.003 109.3141 109.073 111.0931 110.9095 105.2714 111.3738 109.7328 109.6844 109.8577 110.0681 105.9808 111.3202 110.0055 109.6429 109.9101 109.9071 105.9123 110.84 118.8184 130.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 22 22 22 23 23 24 24 25 25 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 1 1 1 1 1 2 2 2 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 11 11 6 6 6 11 11 11 11 11 11 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 12 3 4 5 8 13 1 4 1 4 1 3 2 8 13 2 8 13 2 8 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 148.9626 -90.2553 30.8751 176.9326 0.8647 57.5949 176.2367 -65.6011 157.6807 -26.8307 15.1854 -169.3261 179.0418 3.8547 -71.9516 173.9663 48.8278 169.3293 55.2471 -69.8914 45.7571 -68.3251 166.5364 -171.7334 67.1451 -49.7827 -55.4141 -176.5355 66.5366 67.833 -53.2885 -170.2163 -172.7677 64.3414 -50.2716 -54.632 -177.5229 67.864 71.1383 -51.7526 -166.3656 55.6177 -66.2469 177.715 176.7422 54.8776 -61.1604 -67.1891 170.9463 54.9083 55.6263 -66.4559 177.4563 177.4845 55.4024 -60.6855 -65.7989 172.119 56.0312 -56.3111 65.8262 -177.9877 65.4811 -172.3816 -56.1954 -178.1864 -56.0491 60.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4581 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00405 0.00510 0.00553 0.00631 0.00828 0.01018 0.01261 0.01893 0.01995 0.03027 0.03700 0.03878 0.04010 0.04143 0.04473 0.04741 0.04833 0.04961 0.05410 0.05584 0.05948 0.06054 0.07161 0.07520 0.07970 0.08062 0.08077 0.08169 0.08656 0.09600 0.12008 0.13032 0.14730 0.15434 0.16007 0.16247 0.16892 0.17184 0.17828 0.19952 0.21201 0.24928 0.25590 0.26525 0.27193 0.27489 0.28252 0.28873 0.29256 0.30902 0.31944 0.32367 0.32555 0.32705 0.32830 0.32862 0.32899 0.32947 0.32974 0.33068 0.33527 0.41072 0.44011 0.45272 0.45883 0.48725 0.52719 0.70248 RFO step: Lambda=-2.46751602D-08. 1 2 0.00080296 0.00000069 0.00000040 0.00000001 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 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 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 3.62221 3.52483 2.77014 1.88209 2.62882 1.92396 1.92514 2.45756 1.95737 2.91820 2.90981 2.09376 2.91150 2.10771 2.93082 2.08770 2.09517 2.92291 2.08904 2.09293 2.92486 2.09529 2.09162 2.09722 2.09121 1.74497 1.86944 2.09899 2.11487 2.06917 2.03095 1.89878 1.93916 1.78587 1.95700 1.93624 1.93936 1.95821 1.86820 1.92027 1.91801 1.89554 1.90301 1.91982 1.90801 1.91893 1.93234 1.91196 1.87224 1.94445 1.89331 1.88553 1.94296 1.92478 1.87029 1.94155 1.90549 1.91158 1.90722 1.92847 1.86793 1.93784 1.91371 1.91568 1.90757 1.92481 1.86270 1.92614 2.09387 2.26317 2.30101 -1.81960 0.25140 3.13843 0.00057 0.81920 2.92453 -1.29317 -3.12731 0.01008 -0.00465 3.13274 -3.13421 0.01192 -1.05684 -3.13313 1.06970 3.07441 0.99812 -1.08223 0.89466 -1.18162 3.02121 -3.12152 1.03641 -1.01456 -0.99247 -3.11772 1.11449 1.18555 -0.93970 -2.99067 -3.11016 1.02843 -0.99345 -0.97943 -3.12403 1.13728 1.09634 -1.04826 -3.07013 0.96891 -1.13728 3.10585 3.07961 0.97342 -1.06663 -1.14225 3.03475 0.99470 0.97643 -1.13325 3.10907 3.09232 0.98264 -1.05822 -1.11724 3.05626 1.01541 -0.96802 1.14527 -3.09536 1.13714 -3.03275 -0.99019 -3.09519 -0.98189 1.06066 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00008 0.00006 0.00001 -0.00006 -0.00001 -0.00001 0.00006 0.00003 -0.00007 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00002 -0.00001 0.00000 -0.00010 0.00003 -0.00008 -0.00010 -0.00002 0.00013 0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00002 -0.00007 0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00003 -0.00026 -0.00031 -0.00037 0.00054 0.00065 -0.00008 -0.00008 -0.00008 0.00032 0.00019 0.00043 0.00030 0.00005 0.00019 0.00004 0.00004 0.00000 0.00013 0.00013 0.00009 0.00001 0.00001 -0.00003 -0.00009 -0.00008 -0.00012 -0.00012 -0.00010 -0.00015 0.00006 0.00007 0.00003 -0.00005 -0.00005 -0.00009 -0.00005 -0.00004 -0.00009 -0.00001 0.00000 -0.00005 0.00008 0.00007 0.00005 0.00008 0.00007 0.00005 0.00008 0.00007 0.00005 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00005 0.00011 -0.00015 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00003 0.00006 0.00002 -0.00008 0.00006 -0.00003 -0.00010 0.00002 0.00007 0.00001 0.00002 0.00005 -0.00008 0.00000 0.00002 0.00005 -0.00005 0.00004 0.00006 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00020 -0.00021 -0.00021 0.00115 0.00136 -0.00012 -0.00011 -0.00021 0.00073 0.00049 0.00084 0.00059 0.00021 0.00047 -0.00028 -0.00023 -0.00022 -0.00017 -0.00013 -0.00011 -0.00026 -0.00022 -0.00020 0.00020 0.00019 0.00019 0.00014 0.00012 0.00012 0.00022 0.00021 0.00021 0.00003 0.00005 0.00009 0.00006 0.00007 0.00011 0.00011 0.00012 0.00016 -0.00010 -0.00012 -0.00008 -0.00002 -0.00004 0.00000 -0.00009 -0.00011 -0.00007 0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00005 -0.00003 -0.00007 -0.00005 0.00002 0.00005 0.00003 0.00002 0.00005 0.00004 0.00000 0.00003 0.00001 0.00027 -0.00007 0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00006 0.00000 -0.00011 -0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00001 -0.00009 -0.00004 0.00000 -0.00018 -0.00008 0.00005 0.00014 0.00005 0.00005 -0.00007 -0.00005 0.00002 0.00007 -0.00003 -0.00002 0.00009 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00001 -0.00046 -0.00052 -0.00059 0.00168 0.00201 -0.00019 -0.00019 -0.00029 0.00105 0.00068 0.00127 0.00090 0.00026 0.00066 -0.00024 -0.00019 -0.00021 -0.00004 0.00000 -0.00002 -0.00026 -0.00021 -0.00023 0.00011 0.00011 0.00007 0.00002 0.00002 -0.00002 0.00028 0.00028 0.00023 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00010 0.00012 0.00011 -0.00002 -0.00005 -0.00003 0.00006 0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 3.62249 3.52476 2.77019 1.88205 2.62878 1.92398 1.92516 2.45762 1.95737 2.91809 2.90977 2.09375 2.91150 2.10769 2.93085 2.08769 2.09517 2.92293 2.08904 2.09292 2.92484 2.09529 2.09162 2.09721 2.09121 1.74497 1.86943 2.09907 2.11488 2.06909 2.03091 1.89878 1.93899 1.78580 1.95705 1.93638 1.93941 1.95826 1.86812 1.92022 1.91803 1.89562 1.90299 1.91980 1.90810 1.91894 1.93231 1.91193 1.87222 1.94442 1.89332 1.88558 1.94295 1.92478 1.87027 1.94154 1.90549 1.91160 1.90725 1.92845 1.86791 1.93784 1.91371 1.91569 1.90760 1.92478 1.86270 1.92619 2.09380 2.26318 2.30055 -1.82012 0.25081 3.14011 0.00258 0.81900 2.92435 -1.29346 -3.12626 0.01076 -0.00338 3.13364 -3.13395 0.01259 -1.05708 -3.13332 1.06949 3.07436 0.99813 -1.08225 0.89441 -1.18183 3.02098 -3.12141 1.03652 -1.01449 -0.99245 -3.11770 1.11447 1.18583 -0.93942 -2.99043 -3.11018 1.02843 -0.99345 -0.97942 -3.12400 1.13730 1.09644 -1.04814 -3.07002 0.96889 -1.13732 3.10582 3.07966 0.97345 -1.06659 -1.14225 3.03472 0.99468 0.97644 -1.13327 3.10906 3.09232 0.98261 -1.05825 -1.11727 3.05620 1.01535 -0.96805 1.14526 -3.09538 1.13713 -3.03275 -0.99020 -3.09523 -0.98192 1.06063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.005913 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.650839e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 5 11 6 22 11 23 24 11 25 6 7 12 8 13 9 14 15 10 16 17 10 18 19 20 21 1.9168 1.8653 1.4659 0.996 1.3911 1.0181 1.0187 1.3005 1.0358 1.5442 1.5398 1.108 1.5407 1.1154 1.5509 1.1048 1.1087 1.5467 1.1055 1.1075 1.5478 1.1088 1.1068 1.1098 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 11 11 23 11 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 14 6 6 6 10 10 16 7 7 7 10 10 18 8 8 8 9 9 20 1 1 3 1 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 22 23 24 24 25 6 7 12 7 12 12 5 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 3 4 4 99.9793 107.1113 120.2631 121.1733 118.555 116.3651 108.7921 111.106 102.323 112.1277 110.9386 111.1169 112.197 107.0398 110.0236 109.8938 108.6066 109.0346 109.9978 109.3211 109.9465 110.7152 109.5471 107.2712 111.4087 108.4784 108.0328 111.3231 110.2818 107.1597 111.2424 109.1765 109.5255 109.2756 110.4932 107.0246 111.0303 109.6478 109.7603 109.2958 110.2832 106.7247 110.3599 119.9698 129.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 22 22 22 23 23 24 24 25 25 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 2 2 2 5 5 5 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 1 1 1 1 1 2 2 2 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 11 11 6 6 6 11 11 11 11 11 11 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 12 3 4 5 8 13 1 4 1 4 1 3 2 8 13 2 8 13 2 8 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 131.8382 -104.2556 14.4042 179.8186 0.0324 46.9365 167.5635 -74.093 -179.1819 0.5775 -0.2664 179.493 -179.5772 0.6832 -60.5527 -179.5149 61.2894 176.1505 57.1883 -62.0074 51.2605 -67.7017 173.1026 -178.8499 59.3822 -58.1297 -56.8644 -178.6323 63.8558 67.9272 -53.8407 -171.3526 -178.1989 58.9246 -56.9203 -56.1174 -178.9939 65.1613 62.8159 -60.0606 -175.9055 55.5143 -65.1612 177.9523 176.4485 55.773 -61.1135 -65.446 173.8785 56.992 55.9451 -64.9307 178.1369 177.1767 56.301 -60.6315 -64.0134 175.1109 58.1784 -55.4637 65.6193 -177.351 65.1535 -173.7635 -56.7339 -177.3412 -56.2581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.15269999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128941 0.000000 2.644137 5.348208 0.000000 2.659561 4.589786 2.443511 0.000000 1.831764 2.441575 4.152316 2.971001 0.000000 2.683246 1.438546 5.237762 4.361145 1.538578 0.000000 2.741620 3.792269 4.807593 3.540322 1.523949 2.543960 0.000000 4.102097 2.339643 6.600358 5.330727 2.533281 1.537574 2.974550 0.000000 4.133092 4.202470 6.258896 4.674970 2.512256 2.959231 1.536715 2.531384 0.000000 4.575279 3.720374 7.029263 5.664782 2.944805 2.528884 2.536970 1.530930 1.534790 0.000000 1.791167 4.327390 1.409538 1.283792 2.885009 4.116513 3.603978 5.362901 4.973179 5.778446 0.000000 2.444817 2.605747 4.239488 2.525733 1.121174 2.191426 2.186060 2.855510 2.836645 3.408844 2.858422 0.000000 2.784028 2.076490 5.407059 4.976297 2.215401 1.113004 2.916299 2.200364 3.470666 2.890671 4.481789 3.126834 0.000000 2.990737 4.593890 4.464296 3.021992 2.168092 3.501087 1.110276 3.972169 2.179219 3.496521 3.294333 2.478212 3.922285 0.000000 2.852817 4.215490 4.971380 4.210119 2.183957 2.866327 1.108052 3.423012 2.176658 2.841591 3.983008 3.111116 2.801844 1.771302 0.000000 4.849548 2.609064 7.402374 6.312659 3.488398 2.171251 3.977818 1.106635 3.499429 2.188106 6.241245 3.855298 2.478926 5.020914 4.250947 0.000000 4.500024 2.488074 6.779822 5.217975 2.832722 2.170063 3.414043 1.109233 2.842111 2.187754 5.467912 2.702212 3.097219 4.228928 4.121019 1.761157 0.000000 4.528999 4.369189 6.428534 4.501687 2.807874 3.384567 2.176817 2.824183 1.107879 2.176730 5.062448 2.676208 4.147257 2.480623 3.089166 3.838714 2.685455 0.000000 4.908159 5.268893 6.892208 5.362353 3.471041 3.963407 2.174801 3.490026 1.106013 2.178025 5.676723 3.839725 4.305252 2.519446 2.477006 4.341232 3.848063 1.767870 0.000000 4.713929 4.124447 7.240887 6.193430 3.377213 2.829423 2.832321 2.174814 2.176983 1.107320 6.112325 4.103180 2.748242 3.845246 2.688887 2.501123 3.099712 3.091315 2.491101 0.000000 5.646246 4.501672 8.055944 6.529295 3.947513 3.487007 3.495261 2.169792 2.176567 1.106816 6.764842 4.232308 3.888292 4.332938 3.843801 2.528740 2.497614 2.489386 2.516956 1.767267 0.000000 2.698845 0.978268 4.670828 4.281483 2.629254 2.013223 4.091443 3.229901 4.794549 4.496323 3.823113 2.811778 2.397716 4.768788 4.438094 3.530705 3.402260 4.987636 5.839004 4.813423 5.363408 0.000000 3.564601 6.033703 1.010435 2.743986 4.945185 6.055084 5.630418 7.378024 7.027622 7.853125 2.081434 4.854453 6.310073 5.193872 5.886866 8.195024 7.447993 7.081293 7.666256 8.139524 8.845865 5.328535 0.000000 2.678100 5.332235 1.011196 3.301122 4.420867 5.278189 5.151102 6.740393 6.635969 7.238518 2.096582 4.686694 5.264527 4.978745 5.148503 7.432421 7.033949 6.929312 7.286626 7.330099 8.306086 4.562689 1.683860 0.000000 3.618604 5.499068 2.733269 1.014389 3.958959 5.346713 4.424426 6.251765 5.476502 6.554652 2.009919 3.408085 5.988217 3.760648 5.107843 7.246686 6.045953 5.187780 6.091228 7.126898 7.362894 5.165732 2.673837 3.706479 0.000000 1.7650151 0.5677998 0.4869291 -9.94452 -9.92200 -9.88641 -9.88463 -9.88431 -9.88229 -7.68720 -5.71039 -5.70416 -5.69693 -0.92568 -0.87987 -0.79612 -0.76057 -0.71206 -0.66221 -0.64482 -0.56253 -0.54223 -0.51966 -0.49555 -0.48803 -0.47961 -0.45159 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AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176060 0.000000 2.686993 5.139585 0.000000 2.755720 4.264125 2.436433 0.000000 1.916793 2.498790 4.168792 2.947079 0.000000 2.822378 1.465895 5.237761 4.185624 1.544243 0.000000 2.858446 3.861596 5.021634 3.784629 1.539804 2.558713 0.000000 4.226568 2.417901 6.525958 5.039720 2.525396 1.540698 2.984715 0.000000 4.260622 4.314324 6.366477 4.725334 2.531748 2.987234 1.550922 2.550727 0.000000 4.745279 3.807610 7.120957 5.581665 2.961692 2.550659 2.557421 1.546737 1.547770 0.000000 1.865261 4.122309 1.391113 1.300484 2.896973 4.072903 3.814077 5.246091 5.060510 5.819065 0.000000 2.410022 2.715730 3.992194 2.213182 1.107969 2.198903 2.197244 2.847037 2.856214 3.422234 2.612943 0.000000 2.984211 2.124270 5.604570 4.942420 2.174351 1.115351 2.808482 2.176842 3.372536 2.809666 4.588666 3.103540 0.000000 3.020345 4.662223 4.674222 3.437677 2.171904 3.507176 1.104762 3.980283 2.199544 3.519517 3.542662 2.488836 3.811303 0.000000 3.019745 4.207932 5.388382 4.592269 2.182900 2.840285 1.108717 3.404217 2.187524 2.843179 4.347617 3.107054 2.634499 1.782433 0.000000 4.984433 2.632866 7.327238 5.980778 3.477365 2.162283 3.987823 1.105472 3.519967 2.204082 6.111609 3.840802 2.488336 5.027577 4.230291 0.000000 4.532083 2.610105 6.499043 4.716691 2.781412 2.157967 3.388260 1.107530 2.834029 2.192404 5.170221 2.650626 3.079974 4.201123 4.076164 1.780770 0.000000 4.588435 4.499041 6.358140 4.388550 2.807020 3.400514 2.182767 2.829335 1.108778 2.181287 4.999212 2.682105 4.060280 2.502874 3.096851 3.845578 2.662298 0.000000 5.042280 5.370822 7.094179 5.534377 3.491260 3.989259 2.185847 3.514458 1.106837 2.195496 5.848162 3.859861 4.191090 2.541300 2.498957 4.370235 3.850305 1.781320 0.000000 4.914786 4.159998 7.466362 6.223087 3.387486 2.835685 2.840661 2.185955 2.182309 1.109800 6.256331 4.107625 2.638621 3.854240 2.676943 2.519846 3.105295 3.094020 2.502970 0.000000 5.803034 4.598380 8.091210 6.375527 3.961324 3.506391 3.518721 2.185034 2.192650 1.106619 6.753711 4.244602 3.818574 4.364450 3.853792 2.547311 2.516928 2.501826 2.545317 1.778512 0.000000 2.587525 0.995957 4.344424 3.872932 2.564829 1.999977 4.034978 3.271153 4.796890 4.522880 3.495161 2.788178 2.457769 4.689784 4.325385 3.581742 3.458958 4.997072 5.829603 4.807884 5.407847 0.000000 3.664051 5.930216 1.018118 2.737118 4.991140 6.099748 5.811558 7.310862 7.085487 7.913322 2.097458 4.651200 6.548722 5.359153 6.262977 8.134603 7.170934 6.957238 7.797437 8.333765 8.836502 5.153334 0.000000 2.713087 5.323753 1.018739 3.325920 4.484442 5.418982 5.304706 6.825342 6.746767 7.412287 2.107171 4.537690 5.593060 5.039462 5.470746 7.553028 6.945062 6.890568 7.442025 7.616754 8.440743 4.449774 1.750988 0.000000 3.703998 5.139292 2.652375 1.035795 3.967800 5.173799 4.731046 5.951297 5.584282 6.495792 1.990111 3.155406 5.963604 4.268854 5.565045 6.883577 5.514320 5.121867 6.346153 7.192390 7.222084 4.726776 2.548473 3.656094 0.000000 1.6900144 0.5530231 0.4901273 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4572 LenP2D= 15353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -856.913599231136 -856.805739064150 0.107860166986 -857.140625816823 -0.334886752673 -857.114481310749 0.026144506074 -857.214558484751 -0.100077174002 -857.234408013934 -0.019849529183 -857.234817992928 -0.000409978994 -857.234886741947 -0.000068749019 -857.234887287329 -0.000000545382 -857.234864880510 0.000022406819 -857.234865050223 -0.000000169713 -857.234864982647 0.000000067576 -857.234865075792 -0.000000093145 -857.234865081229 -0.000000005436 -857.234865081377 -0.000000000148 -857.234865081372 0.000000000005 -857.234865081373 -0.000000000002 -857.234865081 17 8.543185302858e+02 -3.518341492935e+03 1.056359369807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17376852e+00 1.16156699e-01 3.13297750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005965254 -0.016646050 0.030473582 -0.006918371 -0.021606651 -0.011031967 -0.004635467 -0.003796516 -0.007435503 -0.014522133 0.002846834 -0.013647952 -0.009368925 0.006762813 -0.010523029 -0.007522109 -0.003882806 -0.008430449 0.001510201 0.014891179 -0.003084027 -0.004451009 -0.000467715 0.002637915 -0.002085960 0.007588139 -0.002254525 -0.009231893 0.003450760 -0.001853458 0.015899810 0.003730382 0.003640093 0.000399624 -0.000132928 0.011023370 -0.000312136 0.008779191 0.000367109 -0.000655318 -0.003281860 0.000675777 -0.000807704 -0.002864794 0.000594279 0.001564854 -0.000313126 0.001839349 0.003882047 0.001608020 0.001517199 0.000151698 -0.001663484 -0.000840139 0.000085599 0.001001855 0.000556715 0.001040963 0.000424508 0.001787889 -0.000569763 0.000134184 -0.000179313 0.011793804 -0.000848871 0.005600459 0.008630484 0.004293730 -0.007704730 -0.004293965 -0.002184234 0.010861493 0.014450415 0.002177440 -0.004590137 0.030473582 0.007680208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.247779267585 -857.247788409265 -0.000009141680 -857.247788352755 0.000000056510 -857.247788466761 -0.000000114006 -857.247788493488 -0.000000026727 -857.247788494919 -0.000000001431 -857.247788494967 -0.000000000047 -857.247788494976 -0.000000000010 -857.247788495 8 8.538557099553e+02 -3.499883387636e+03 1.047434212615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -88.086198 -18.739102 -14.030396 -13.976682 -10.004036 -9.941737 -9.922380 -9.892276 -9.889306 -9.888762 -9.883851 -7.687713 -5.710785 -5.705613 -5.697646 -0.910629 -0.879268 -0.792223 -0.752421 -0.700396 -0.659924 -0.639760 -0.558495 -0.537820 -0.522460 -0.497016 -0.492304 -0.476046 -0.441830 -0.407936 -0.394116 -0.390032 -0.368025 -0.350860 -0.342481 -0.334303 -0.326173 -0.306095 -0.289733 -0.285492 -0.274589 -0.267067 -0.249456 -0.220985 -0.218179 -0.205268 -0.199214 -0.008553 -0.006595 0.010779 0.059227 0.073511 0.101240 0.107822 0.114357 0.114873 0.126107 0.128223 0.138309 0.146683 0.155446 0.174911 0.186019 0.191542 0.197000 0.203535 0.209535 0.217177 0.225978 0.227028 0.246697 0.261210 0.291856 0.296295 0.298526 0.314950 0.326319 0.342304 0.344349 0.350319 0.368604 0.378022 0.399484 0.408405 0.418642 0.432068 0.443671 0.448100 0.459135 0.470930 0.482728 0.495721 0.510924 0.526229 0.534384 0.564999 0.580538 0.615274 0.652797 0.660438 0.678180 0.738233 0.761448 0.779659 0.789512 0.821542 0.840049 0.901082 0.904826 0.930973 0.946346 0.963165 0.969184 0.985083 1.017071 1.038267 1.047788 1.070360 1.109728 1.122486 1.143839 1.165514 1.184799 1.201454 1.219979 1.313937 1.364924 1.400816 1.410170 1.475090 1.758584 5.146481 5.175288 5.262214 7.476627 22.378567 22.457377 22.582195 22.602891 22.661384 22.677602 22.684448 31.428584 31.515221 41.555521 191.730077 121.096000 29.118001 22.046949 22.047958 15.960875 15.960213 15.956987 15.957694 15.958421 15.958469 15.956964 18.392077 17.452148 17.460502 17.471372 2.491984 1.906571 2.046668 1.463766 1.765624 1.527781 1.762719 1.595803 1.489491 1.679827 1.327741 1.268342 1.550788 1.509232 1.200339 1.080208 1.046281 1.410741 1.333836 1.426521 1.370264 1.348783 1.278369 1.424666 1.454475 1.321067 1.630140 1.755857 1.795616 1.823753 2.007142 2.038831 1.877738 1.928799 2.209582 1.532117 1.630767 1.418947 1.178725 1.307390 1.283115 1.155508 1.267030 1.239310 1.209774 1.277069 1.749861 1.477117 1.420207 1.422229 1.344815 1.284583 1.419318 1.559354 1.412442 1.368829 1.369600 1.221457 1.329110 1.420125 1.530469 1.416418 1.448817 1.681598 1.476633 1.530564 1.490515 1.639764 1.912654 1.752531 1.957413 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-0.30467 -0.05582 -0.15274 0.11416 0.01814 -0.05344 0.23854 0.08041 0.74378 0.62157 0.62909 0.33495 -0.40020 -0.25982 -0.12117 -0.43114 -0.22272 0.01071 -0.07339 0.08747 -0.43897 0.11717 -0.38996 0.20458 -0.06433 0.11353 0.19998 0.06332 -0.01489 -0.03139 0.40409 0.01503 0.02005 -0.01417 0.11209 0.21849 0.05284 -0.14081 -0.70599 0.74391 -0.13177 -1.37821 1.23016 0.89797 -0.60243 1.40966 0.75275 0.25011 -0.05518 -0.17226 0.38653 -0.07229 0.24537 -0.28284 -0.10070 -0.01165 -0.16011 0.17965 -0.01604 -0.00441 -0.17583 0.10423 0.01328 0.25360 0.40479 0.71248 0.00433 0.09351 -0.03247 -0.06216 -0.09206 -0.01747 -0.01506 0.00839 0.01656 -0.01255 -0.01902 0.00651 -0.02041 -0.00478 -0.00006 -0.01765 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 13 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|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 0.74104 1.22734 0.97794 1.00769 1.07111 0.86838 1.78978 1.80924 1.79644 0.21208 0.20970 0.21167 0.59020 0.83119 0.66770 0.36006 0.93217 0.60214 1.13236 0.85944 0.94458 0.92599 1.09504 1.05879 1.28290 0.30188 0.35487 0.48475 1.15909 0.83138 0.81991 0.71033 0.95134 1.20245 0.99239 0.17542 0.53243 0.23216 1.15970 0.83056 0.87547 0.75347 1.07547 0.95633 0.91848 0.29658 0.36854 0.09066 1.17446 0.81396 0.71922 0.76114 0.79453 0.88336 0.89548 0.07620 0.13213 0.25875 1.17446 0.81409 0.73992 0.53877 0.87604 0.73420 0.92562 0.02389 0.02043 0.17389 1.17430 0.81422 0.72471 0.61275 0.89228 0.86068 0.90370 0.11196 0.09477 0.16161 1.17429 0.81419 0.72599 0.62053 0.87936 0.88322 0.90141 0.14272 0.09969 0.17887 1.17430 0.81426 0.72344 0.62852 0.85567 0.89729 0.89955 0.07562 0.15509 0.17379 1.17430 0.81429 0.72220 0.62682 0.88820 0.85188 0.91458 0.14104 0.06255 0.19778 1.17453 0.81449 0.77555 0.36222 0.82765 0.78188 0.89357 0.14255 0.21501 0.06228 0.49704 0.15221 0.51553 0.29547 0.51249 0.26147 0.51204 0.28435 0.51274 0.26691 0.51058 0.27601 0.51264 0.28395 0.51446 0.28361 0.51311 0.29437 0.51473 0.27865 0.48155 0.18641 0.49157 0.18836 0.48930 0.18106 0.49986 0.26820 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 S O N N C C C C C C C H H H H H H H H H H H H H H 0.094109 -0.440590 -0.606926 -0.325257 -0.509223 -0.021292 -0.350988 -0.420274 -0.397525 -0.393642 -0.049743 0.350753 0.189007 0.226043 0.203608 0.220351 0.213410 0.203408 0.201935 0.192522 0.206621 0.332036 0.320073 0.329637 0.231946 0.00000 1.35815413e+00 5.78252007e-01 2.99678193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4521 1.4698 0.7617 3.8285 -50.1092 -80.9862 -73.9417 -7.0081 -0.0516 -2.2408 18.2365 -12.6405 -5.5961 -7.0081 -0.0516 -2.2408 95.0826 -15.2954 -48.3941 -3.1009 -16.9209 -15.5329 0.8903 -11.7105 -12.2592 -4.9290 -1589.6485 -671.8966 -353.4115 67.7715 -69.6517 82.7672 24.0561 -81.0616 23.3884 -503.5620 -363.4174 -173.0199 -12.0852 -25.9996 28.7778 0 -857.2477885 5.658E-9 2.222E-5 13.5584214,-9.3978943,-4.1605271,-5.210343,-0.0383575,-1.666004 C01 [X(C7H14N2O1S1)] 1.3581541 0.578252 0.2996782 @ 0.000066448 0.000004314 -0.000001634 0.000011569 0.000001665 0.000016596 -0.000023284 0.000016021 -0.000023695 0.000030375 0.000016682 -0.000009297 -0.000098447 0.000008372 -0.000052672 0.000049617 0.000023955 0.000017809 0.000036539 -0.000035418 0.000013586 -0.000002310 0.000005102 -0.000013909 -0.000012301 -0.000007845 -0.000001687 0.000015091 0.000011207 0.000005793 -0.000045220 -0.000031242 0.000049329 0.000011222 -0.000003927 0.000009422 -0.000012308 -0.000011643 -0.000012380 -0.000006854 0.000008583 0.000005575 0.000001082 0.000001138 0.000002627 -0.000002509 0.000002087 -0.000008629 -0.000004543 0.000001000 -0.000004589 0.000005436 0.000009684 -0.000000685 0.000001582 0.000005511 0.000000855 -0.000004040 -0.000002113 -0.000004611 0.000001560 0.000009439 -0.000003960 -0.000028364 0.000000189 -0.000026238 0.000019430 -0.000008787 0.000013368 0.000008383 -0.000018106 0.000017003 -0.000018155 -0.000005867 0.000012020 160.15269999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000221142 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7377.inp" -scrdir="/scratch/" chk=000221142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221142 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 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000408 0.000107 0.112472 0.034333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.650612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.3456882324 146 332 146 47 47 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 25 25 25 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 0 160.15269999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.176060 0.000000 2.686993 5.139584 0.000000 2.755719 4.264125 2.436433 0.000000 1.916794 2.498790 4.168792 2.947079 0.000000 2.822378 1.465895 5.237760 4.185624 1.544243 0.000000 2.858447 3.861596 5.021634 3.784629 1.539804 2.558714 0.000000 4.226569 2.417902 6.525958 5.039721 2.525397 1.540699 2.984715 0.000000 4.260622 4.314325 6.366477 4.725334 2.531748 2.987234 1.550922 2.550727 0.000000 4.745278 3.807610 7.120956 5.581665 2.961691 2.550659 2.557421 1.546736 1.547770 0.000000 1.865261 4.122309 1.391113 1.300484 2.896973 4.072903 3.814076 5.246091 5.060510 5.819065 0.000000 2.410022 2.715730 3.992193 2.213182 1.107969 2.198904 2.197244 2.847038 2.856214 3.422234 2.612942 0.000000 2.984212 2.124270 5.604569 4.942420 2.174352 1.115351 2.808483 2.176842 3.372537 2.809666 4.588666 3.103541 0.000000 3.020345 4.662223 4.674222 3.437677 2.171903 3.507176 1.104761 3.980283 2.199544 3.519516 3.542662 2.488835 3.811303 0.000000 3.019746 4.207932 5.388383 4.592270 2.182900 2.840286 1.108718 3.404217 2.187525 2.843179 4.347617 3.107054 2.634499 1.782433 0.000000 4.984433 2.632866 7.327238 5.980778 3.477365 2.162283 3.987824 1.105472 3.519967 2.204082 6.111608 3.840802 2.488335 5.027576 4.230291 0.000000 4.532084 2.610106 6.499043 4.716692 2.781412 2.157968 3.388260 1.107530 2.834028 2.192403 5.170221 2.650627 3.079974 4.201122 4.076164 1.780770 0.000000 4.588435 4.499041 6.358140 4.388551 2.807019 3.400514 2.182766 2.829334 1.108777 2.181287 4.999212 2.682105 4.060280 2.502874 3.096851 3.845577 2.662297 0.000000 5.042280 5.370822 7.094179 5.534377 3.491260 3.989260 2.185846 3.514459 1.106838 2.195496 5.848162 3.859861 4.191090 2.541300 2.498957 4.370235 3.850305 1.781320 0.000000 4.914786 4.159999 7.466362 6.223086 3.387485 2.835686 2.840661 2.185955 2.182308 1.109800 6.256331 4.107625 2.638621 3.854239 2.676942 2.519847 3.105295 3.094019 2.502970 0.000000 5.803035 4.598380 8.091210 6.375528 3.961324 3.506392 3.518721 2.185033 2.192650 1.106620 6.753711 4.244602 3.818575 4.364450 3.853793 2.547311 2.516928 2.501825 2.545318 1.778512 0.000000 2.587524 0.995957 4.344423 3.872932 2.564829 1.999977 4.034978 3.271153 4.796890 4.522880 3.495160 2.788178 2.457769 4.689783 4.325385 3.581742 3.458959 4.997072 5.829603 4.807884 5.407847 0.000000 3.664050 5.930215 1.018118 2.737117 4.991139 6.099747 5.811557 7.310862 7.085487 7.913321 2.097457 4.651199 6.548721 5.359153 6.262977 8.134602 7.170934 6.957238 7.797437 8.333764 8.836502 5.153333 0.000000 2.713087 5.323753 1.018739 3.325920 4.484443 5.418982 5.304706 6.825343 6.746767 7.412287 2.107172 4.537690 5.593060 5.039463 5.470747 7.553028 6.945063 6.890568 7.442025 7.616754 8.440744 4.449774 1.750988 0.000000 3.703997 5.139292 2.652376 1.035794 3.967800 5.173798 4.731046 5.951297 5.584282 6.495792 1.990111 3.155405 5.963603 4.268854 5.565045 6.883576 5.514320 5.121867 6.346153 7.192389 7.222084 4.726775 2.548473 3.656094 0.000000 C7H14N2OS 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 0 160.15269999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,3,2,1/CRV:7.3,8.2/rA:25SONN2CCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6900144 0.5530231 0.4901273 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= 4851 NPrTT= 23708 LenC2= 4572 LenP2D= 15353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -856.936181986790 -856.739279439020 0.196902547770 -857.132915454942 -0.393636015922 -857.141513775994 -0.008598321052 -857.226577814831 -0.085064038837 -857.245933182503 -0.019355367671 -857.247590501906 -0.001657319403 -857.247688268874 -0.000097766968 -857.247691586484 -0.000003317610 -857.247723576103 -0.000031989618 -857.247723535352 0.000000040751 -857.247723689378 -0.000000154027 -857.247723836199 -0.000000146820 -857.247723858070 -0.000000021872 -857.247723858335 -0.000000000265 -857.247723858396 -0.000000000061 -857.247723858402 -0.000000000006 -857.247723858 17 8.538560533967e+02 -3.499884102081e+03 1.047434636594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.59D+02 3.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 2.53D+01 8.67D-01. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 1.04D-01 4.57D-02. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 5.68D-05 1.05D-03. 39 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 3.34D-09 7.74D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 1.58D-13 6.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.404 1.480 89.566 0.136 -6.990 96.038 218.337 5.255 143.135 -9.715 -25.730 196.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.700S 2017-11-30T16:18:46.000+01:00 -88.08618 -18.73910 -14.03040 -13.97668 -10.00403 -9.94173 -9.92237 -9.89227 -9.88929 -9.88876 -9.88384 -7.68769 -5.71077 -5.70559 -5.69763 -0.91062 -0.87927 -0.79223 -0.75241 -0.70039 -0.65992 -0.63976 -0.55849 -0.53782 -0.52246 -0.49702 -0.49230 -0.47605 -0.44182 -0.40793 -0.39410 -0.39003 -0.36802 -0.35086 -0.34248 -0.33430 -0.32617 -0.30609 -0.28973 -0.28549 -0.27459 -0.26706 -0.24945 -0.22099 -0.21818 -0.20526 -0.19921 -0.00854 -0.00659 0.01078 0.05922 0.07352 0.10124 0.10782 0.11436 0.11488 0.12611 0.12823 0.13831 0.14669 0.15545 0.17491 0.18602 0.19154 0.19700 0.20354 0.20954 0.21718 0.22598 0.22703 0.24669 0.26122 0.29188 0.29632 0.29854 0.31496 0.32633 0.34231 0.34435 0.35028 0.36861 0.37804 0.39949 0.40841 0.41867 0.43210 0.44367 0.44810 0.45914 0.47093 0.48274 0.49573 0.51093 0.52625 0.53439 0.56503 0.58052 0.61528 0.65279 0.66044 0.67819 0.73824 0.76147 0.77967 0.78952 0.82155 0.84006 0.90108 0.90485 0.93097 0.94636 0.96317 0.96919 0.98509 1.01708 1.03829 1.04779 1.07040 1.10975 1.12249 1.14385 1.16553 1.18480 1.20147 1.21999 1.31391 1.36497 1.40082 1.41018 1.47509 1.75859 5.14648 5.17531 5.26227 7.47665 22.37857 22.45739 22.58220 22.60290 22.66139 22.67761 22.68446 31.42858 31.51522 41.55552 191.73010 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 S O N N C C C C C C C H H H H H H H H H H H H H H 0.094027 -0.440613 -0.606971 -0.325227 -0.509108 -0.021039 -0.351226 -0.420649 -0.397407 -0.393435 -0.049582 0.350697 0.188939 0.226071 0.203632 0.220381 0.213459 0.203371 0.201908 0.192477 0.206605 0.332018 0.320083 0.329645 0.231943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.094027 -0.108595 0.042757 -0.093284 -0.158411 0.167900 0.078477 0.013191 0.007872 0.005647 -0.049582 0.00000 1.28402385e+00 -7.18405784e-01 -3.22627389e-01 1.45403556e+02 1.48026407e+00 8.95655220e+01 1.36239312e-01 -6.99045600e+00 9.60383765e+01 -21.0112 -12.3324 -8.8186 0.0008 0.0013 0.0014 23.7306 31.6488 74.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6833 31.5617 74.9208 136.5128 183.3453 205.0029 257.3196 308.4819 342.4262 346.4905 373.9758 406.2164 411.9241 418.4566 442.7197 462.4525 465.2750 534.6340 558.7414 578.5410 701.0498 722.6321 788.6786 834.0233 860.8317 888.2045 937.1514 944.1156 973.5914 1024.4532 1042.6187 1047.8569 1055.1625 1098.6468 1110.0584 1123.6832 1197.2503 1218.8188 1234.6081 1252.6937 1262.1635 1279.3207 1297.1128 1310.2601 1325.2104 1334.5001 1340.1575 1349.6656 1376.5054 1461.0121 1463.7130 1468.1007 1474.7834 1615.1958 1652.3120 2914.1983 2970.5271 2977.4291 2981.0582 2993.3441 2999.7985 3035.4656 3041.7751 3058.8921 3061.7855 3384.1392 3474.3593 3525.5378 3674.0028 4.9421 4.6433 3.5427 4.2852 2.3873 6.7404 4.8995 1.7134 1.1184 2.5598 3.0025 2.1684 1.6529 2.3547 1.4813 2.9994 5.3010 2.2805 3.0279 2.8132 3.2937 1.4300 1.8803 1.9010 1.7497 1.8521 2.3669 2.0747 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