Gaussian 09 GINC-KIMIK2073 CBGUSER 000289112 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.24289999999985 0 1 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15915.inp" -scrdir="/scratch/" chk=000289112.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 000289112 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 9 4 7 21 4 5 8 6 7 11 9 10 12 19 20 14 13 22 16 23 17 24 15 18 15 25 26 17 27 28 29 30 31 1.8239 1.7553 1.4141 1.4026 1.0007 1.3969 1.4394 1.4717 1.4573 1.4376 1.4088 1.4066 1.4033 1.4112 1.1105 1.1104 1.3961 1.403 1.0867 1.3831 1.0874 1.3823 1.0844 1.4052 1.4941 1.3961 1.0917 1.0884 1.4214 1.0881 1.0896 1.0985 1.1005 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 7 4 4 5 2 2 3 3 3 7 4 4 9 2 2 5 1 1 1 3 3 19 1 1 6 6 6 13 5 5 16 7 7 17 10 10 15 9 9 15 13 13 14 11 11 17 12 12 16 13 13 13 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 7 21 21 5 8 8 3 6 6 7 11 11 9 10 10 5 12 12 3 19 20 19 20 20 6 14 14 13 22 22 16 23 23 17 24 24 15 18 18 15 25 25 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 104.9539 108.3114 125.3684 126.2143 107.7301 124.7627 127.5007 109.0727 124.437 126.4843 106.9062 134.065 119.0288 118.2936 122.6643 119.0405 107.9774 130.0921 121.9296 109.6943 109.8882 106.4951 111.2794 112.2306 107.1087 121.9456 117.0637 120.9421 120.3358 120.2341 119.4277 118.7972 119.802 121.4008 117.1698 120.9381 121.8921 119.7559 119.9952 120.246 119.6102 120.5903 119.7993 120.3021 120.0274 119.6695 121.4196 120.1384 118.4419 121.6548 119.9019 118.4433 112.4404 110.699 112.3062 107.0342 106.7889 107.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 8 8 7 7 21 21 4 4 21 21 5 5 8 8 4 4 8 8 4 4 4 5 5 5 2 2 3 3 3 3 11 11 3 3 7 7 4 4 10 10 4 4 9 9 2 2 5 5 1 1 6 6 6 6 22 22 5 5 23 23 7 7 24 24 10 10 18 18 10 10 10 15 15 15 9 9 25 25 11 11 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 8 8 9 9 4 4 4 4 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 17 17 17 17 3 19 20 6 14 3 6 3 6 5 12 5 12 2 6 2 6 7 11 7 11 1 19 20 1 19 20 9 10 9 10 2 12 2 12 16 23 16 23 1 14 1 14 13 22 13 22 17 24 17 24 15 25 15 25 15 18 15 18 17 27 17 27 16 28 16 28 14 26 14 26 29 30 31 29 30 31 13 26 13 26 12 28 12 28 39.3509 -83.292 161.0247 -27.7354 154.7785 -0.3068 178.8472 -176.7513 2.4026 0.4625 -179.8939 176.869 -3.4874 0.027 -179.1051 -179.1055 1.7623 0.254 -179.7676 179.3557 -0.6659 -31.0995 90.7146 -149.2693 149.942 -88.2439 31.7722 -163.0399 17.4222 15.9656 -163.5724 -0.4417 179.8796 179.5761 -0.1027 -179.904 0.0416 0.0724 -179.9821 1.9367 179.3266 -178.5082 -1.1184 -179.3006 1.2669 1.1648 -178.2677 -179.5359 0.4971 0.0647 -179.9024 177.7032 -2.4534 0.1903 -179.9663 -0.2962 179.0974 179.1409 -1.4655 -0.0098 179.9413 -179.9544 -0.0034 0.0005 -179.9665 179.9673 0.0002 -0.6486 179.7329 179.9594 0.3409 155.6195 -84.7198 35.1405 -24.9899 94.6708 -145.4689 0.7004 -179.6797 -179.1443 0.4756 -0.0284 179.9391 -179.9802 -0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8557 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.41D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00430 0.01276 0.01395 0.01562 0.01631 0.01739 0.01752 0.01790 0.01838 0.01862 0.01962 0.01982 0.02024 0.02072 0.02086 0.02107 0.02139 0.02145 0.02154 0.02202 0.02238 0.02343 0.03171 0.05842 0.06556 0.06915 0.07242 0.11219 0.11592 0.14985 0.15763 0.15826 0.15973 0.16000 0.16000 0.16006 0.16007 0.16036 0.16119 0.16650 0.18428 0.21499 0.22027 0.22482 0.22783 0.23235 0.23526 0.24491 0.24688 0.24894 0.24934 0.24941 0.25881 0.26953 0.32540 0.32679 0.33460 0.33691 0.33841 0.33916 0.34348 0.34698 0.34870 0.35037 0.35042 0.35167 0.35288 0.35444 0.35788 0.36866 0.37426 0.40466 0.41017 0.41354 0.41595 0.42345 0.42490 0.43584 0.44554 0.44929 0.45368 0.46235 0.47261 0.47485 0.48458 0.50200 RFO step: Lambda=-4.54343240D-08. 1 2 0.00080582 0.00000063 0.00000070 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.60133 3.47159 2.65986 2.64369 1.92257 2.64978 2.73117 2.83445 2.75977 2.72829 2.68540 2.70101 2.68959 2.66667 2.08772 2.08391 2.66869 2.66966 2.07520 2.66066 2.07092 2.66529 2.07071 2.68333 2.87017 2.66593 2.07003 2.07233 2.69679 2.07041 2.07046 2.08920 2.09189 2.08594 1.74719 1.91010 2.17895 2.18729 1.87882 2.15100 2.25185 1.89600 2.17268 2.21443 1.86616 2.34033 2.07669 2.08414 2.13367 2.06530 1.87366 2.27552 2.13399 1.93475 1.87411 1.82374 1.96806 1.95810 1.89768 2.13663 2.05413 2.09082 2.13602 2.07850 2.06842 2.07510 2.10805 2.10002 2.05052 2.12344 2.10922 2.05841 2.11673 2.10805 2.10502 2.08489 2.09325 2.11029 2.08888 2.08388 2.11460 2.08970 2.07889 2.11540 2.08482 2.08296 1.94434 1.94105 1.94846 1.86827 1.88092 1.87712 0.75222 -1.40459 2.86508 -0.49843 2.70427 -0.00745 3.12225 -3.02897 0.10073 0.00886 -3.12738 3.02967 -0.10657 0.00295 -3.12639 -3.08422 0.06962 0.00243 -3.13700 3.08543 -0.05400 -0.64128 1.46057 -2.67279 2.56709 -1.61425 0.53557 -2.82790 0.30060 0.29961 -2.85508 -0.00689 3.12988 3.13293 -0.01349 -3.13283 0.00495 0.01112 -3.13428 0.02445 3.10369 -3.10456 -0.02532 -3.09482 0.07071 0.03381 -3.08384 -3.14013 -0.00112 0.00750 -3.13667 3.08231 -0.06520 0.00015 3.13583 -0.01606 3.12478 3.10172 -0.04062 -0.00355 3.13731 -3.14134 -0.00049 0.00049 3.14088 -3.13855 0.00184 -0.01035 -3.13381 3.13199 0.00853 2.28424 -1.91624 0.18045 -0.85812 1.22458 -2.96191 0.01823 -3.14144 -3.11742 0.00609 -0.00245 3.14035 3.13987 -0.00052 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00008 0.00003 0.00002 -0.00001 -0.00006 0.00006 -0.00010 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00013 -0.00003 -0.00001 0.00000 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0.00011 -0.00005 -0.00004 0.00002 0.00006 0.00011 0.00015 -0.00078 -0.00076 -0.00092 -0.00087 -0.00085 -0.00101 0.00004 0.00001 -0.00005 -0.00009 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00012 0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00014 0.00001 -0.00007 -0.00002 0.00001 0.00012 -0.00012 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00006 0.00004 -0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00015 0.00013 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00022 0.00000 -0.00013 0.00005 -0.00001 -0.00013 -0.00042 -0.00053 -0.00047 0.00009 -0.00005 -0.00052 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0.00035 -0.00033 0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00019 0.00015 0.00007 -0.00005 0.00003 -0.00008 0.00005 -0.00008 0.00007 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00009 -0.00025 0.00016 -0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00035 -0.00009 -0.00007 0.00004 -0.00001 -0.00024 -0.00083 -0.00101 -0.00088 0.00020 0.00014 -0.00033 0.00012 0.00071 0.00116 0.00026 0.00011 -0.00080 -0.00095 0.00027 -0.00020 0.00019 -0.00027 -0.00011 -0.00015 0.00000 -0.00004 0.00094 0.00105 0.00115 0.00083 0.00094 0.00104 -0.00091 -0.00066 -0.00037 -0.00013 -0.00009 0.00004 -0.00006 0.00008 -0.00007 0.00010 -0.00012 0.00006 0.00033 0.00038 0.00009 0.00015 -0.00028 -0.00023 -0.00004 0.00001 0.00018 0.00007 0.00001 -0.00010 -0.00003 -0.00005 -0.00008 -0.00011 -0.00014 -0.00041 -0.00018 -0.00046 0.00008 0.00011 -0.00010 -0.00007 -0.00005 -0.00009 0.00006 0.00002 0.00021 0.00009 0.00048 0.00036 0.00259 0.00282 0.00240 0.00231 0.00254 0.00212 -0.00010 0.00002 -0.00008 0.00004 0.00001 0.00004 -0.00002 0.00001 3.60161 3.47140 2.65991 2.64373 1.92256 2.64969 2.73129 2.83433 2.75979 2.72823 2.68540 2.70096 2.68960 2.66671 2.08774 2.08390 2.66868 2.66971 2.07516 2.66066 2.07092 2.66527 2.07069 2.68326 2.87019 2.66603 2.07001 2.07230 2.69681 2.07041 2.07046 2.08911 2.09195 2.08596 1.74746 1.91008 2.17887 2.18727 1.87880 2.15135 2.25152 1.89603 2.17263 2.21446 1.86616 2.34031 2.07671 2.08416 2.13363 2.06533 1.87367 2.27553 2.13398 1.93472 1.87413 1.82355 1.96821 1.95816 1.89762 2.13666 2.05405 2.09086 2.13595 2.07857 2.06843 2.07511 2.10801 2.10006 2.05051 2.12340 2.10927 2.05850 2.11648 2.10821 2.10498 2.08493 2.09326 2.11025 2.08886 2.08393 2.11457 2.08974 2.07888 2.11542 2.08484 2.08293 1.94469 1.94097 1.94839 1.86832 1.88091 1.87688 0.75138 -1.40560 2.86420 -0.49823 2.70441 -0.00778 3.12237 -3.02826 0.10189 0.00912 -3.12727 3.02888 -0.10751 0.00322 -3.12659 -3.08403 0.06935 0.00232 -3.13715 3.08543 -0.05404 -0.64034 1.46162 -2.67165 2.56791 -1.61331 0.53660 -2.82881 0.29994 0.29924 -2.85520 -0.00698 3.12992 3.13287 -0.01341 -3.13291 0.00505 0.01101 -3.13422 0.02478 3.10408 -3.10447 -0.02517 -3.09510 0.07048 0.03377 -3.08383 -3.13996 -0.00105 0.00751 -3.13677 3.08228 -0.06525 0.00007 3.13572 -0.01620 3.12437 3.10154 -0.04108 -0.00347 3.13742 -3.14145 -0.00056 0.00044 3.14079 -3.13849 0.00187 -0.01014 -3.13372 3.13247 0.00889 2.28683 -1.91342 0.18285 -0.85581 1.22712 -2.95979 0.01813 -3.14142 -3.11749 0.00614 -0.00244 3.14039 3.13985 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.004419 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.554828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 8 9 4 7 21 4 5 8 6 7 11 9 10 12 19 20 14 13 22 16 23 17 24 15 18 15 25 26 17 27 28 29 30 31 1.9057 1.8371 1.4075 1.399 1.0174 1.4022 1.4453 1.4999 1.4604 1.4437 1.4211 1.4293 1.4233 1.4111 1.1048 1.1028 1.4122 1.4127 1.0981 1.408 1.0959 1.4104 1.0958 1.42 1.5188 1.4107 1.0954 1.0966 1.4271 1.0956 1.0956 1.1056 1.107 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 7 4 4 5 2 2 3 3 3 7 4 4 9 2 2 5 1 1 1 3 3 19 1 1 6 6 6 13 5 5 16 7 7 17 10 10 15 9 9 15 13 13 14 11 11 17 12 12 16 13 13 13 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 7 21 21 5 8 8 3 6 6 7 11 11 9 10 10 5 12 12 3 19 20 19 20 20 6 14 14 13 22 22 16 23 23 17 24 24 15 18 18 15 25 25 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 100.1068 109.4407 124.8447 125.3223 107.6482 123.2431 129.0216 108.6327 124.4857 126.8777 106.9231 134.0911 118.9857 119.4125 122.2502 118.3332 107.3529 130.3776 122.2688 110.853 107.3786 104.4925 112.7617 112.1906 108.7288 122.4199 117.6931 119.7949 122.3852 119.089 118.512 118.8947 120.7826 120.3224 117.4861 121.6642 120.8496 117.9381 121.2796 120.7823 120.6089 119.4557 119.9346 120.9106 119.6839 119.3975 121.1575 119.731 119.1115 121.2033 119.4516 119.3451 111.4026 111.2142 111.6385 107.0442 107.7685 107.551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 9 8 8 7 7 21 21 4 4 21 21 5 5 8 8 4 4 8 8 4 4 4 5 5 5 2 2 3 3 3 3 11 11 3 3 7 7 4 4 10 10 4 4 9 9 2 2 5 5 1 1 6 6 6 6 22 22 5 5 23 23 7 7 24 24 10 10 18 18 10 10 10 15 15 15 9 9 25 25 11 11 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 8 8 8 9 9 4 4 4 4 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 15 15 15 15 17 17 17 3 19 20 6 14 3 6 3 6 5 12 5 12 2 6 2 6 7 11 7 11 1 19 20 1 19 20 9 10 9 10 2 12 2 12 16 23 16 23 1 14 1 14 13 22 13 22 17 24 17 24 15 25 15 25 15 18 15 18 17 27 17 27 16 28 16 28 14 26 14 26 29 30 31 29 30 31 13 26 13 26 12 28 12 43.0988 -80.4771 164.1568 -28.5577 154.9434 -0.4268 178.8919 -173.5473 5.7714 0.5076 -179.1856 173.5876 -6.1057 0.1688 -179.1291 -176.713 3.9891 0.1392 -179.737 176.7821 -3.094 -36.7424 83.6846 -153.1399 147.0833 -92.4897 30.6858 -162.0267 17.2232 17.1661 -163.5839 -0.3947 179.329 179.5036 -0.7727 -179.4981 0.2834 0.6374 -179.5811 1.401 177.8286 -177.8783 -1.4507 -177.3204 4.0513 1.9373 -176.691 -179.9164 -0.0641 0.4299 -179.7179 176.6032 -3.7356 0.0087 179.6699 -0.9203 179.0368 177.7156 -2.3273 -0.2032 179.7547 -179.9858 -0.0279 0.0281 179.959 -179.8254 0.1055 -0.5928 -179.5539 179.4499 0.4888 130.8773 -109.7923 10.339 -49.1668 70.1635 -169.7051 1.0447 -179.9913 -178.6149 0.3492 -0.1404 179.9286 179.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.24289999999985 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.397053 0.000000 2.702196 2.289544 0.000000 3.033462 1.414088 1.396922 0.000000 4.052699 2.297593 1.439356 2.290801 0.000000 2.769884 2.540461 2.548703 1.457271 3.710014 0.000000 4.881946 1.402646 2.311283 2.283287 1.437629 3.687042 0.000000 1.823939 3.709317 1.471696 2.541984 2.610890 3.102990 3.748055 0.000000 1.755265 3.768999 2.974950 2.458738 4.361554 1.406614 4.711699 2.839005 0.000000 4.059185 3.035279 3.804792 2.510082 4.772306 1.403345 4.392146 4.475017 2.421646 0.000000 4.948704 3.620479 2.622389 3.685156 1.408789 5.074379 2.452963 3.318716 5.580579 6.174192 0.000000 6.254799 2.551154 3.661002 3.668859 2.490813 5.025889 1.411185 5.040359 6.105701 5.565294 2.867790 0.000000 4.548626 4.428738 4.973354 3.787221 6.074427 2.434440 5.781707 5.368439 2.794920 1.402969 7.462737 6.962409 0.000000 2.694427 4.960151 4.366832 3.752114 5.752869 2.438667 6.025676 4.098866 1.396100 2.805927 6.973897 7.399250 2.429635 0.000000 4.003522 5.222050 5.194128 4.265480 6.480490 2.809158 6.471702 5.210875 2.413344 2.428909 7.802058 7.765447 1.405153 1.396089 0.000000 6.261537 4.155285 3.808918 4.623565 2.403063 6.073447 2.772998 4.678250 6.755303 7.018375 1.383060 2.448110 8.373714 8.149333 8.866320 0.000000 6.814360 3.738998 4.210307 4.615140 2.802732 6.051476 2.384049 5.385280 6.974900 6.759345 2.445956 1.382305 8.155423 8.331283 8.848467 1.421361 0.000000 6.042416 5.377384 6.296306 5.019188 7.271408 3.801034 6.770888 6.807323 4.289029 2.509306 8.674035 7.802185 1.494120 3.797688 2.514342 9.467339 9.081705 0.000000 2.436823 4.230175 2.141354 3.090764 3.141674 3.528825 4.264510 1.110517 3.255733 4.779592 3.719769 5.512560 5.604301 4.371226 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2.989096 4.275732 2.194165 5.549431 3.471301 3.225497 5.849698 6.777349 1.095883 3.982057 8.020746 7.238413 8.201206 2.177451 3.461867 9.328495 3.628556 2.704506 5.460507 6.906347 0.000000 7.118008 2.895704 4.512854 4.223415 3.498445 5.428885 2.194412 5.985254 6.668687 5.701239 3.982005 1.095771 7.060253 7.857899 8.023690 3.467639 2.185173 7.708399 6.472516 6.354414 2.872087 5.047544 5.077779 0.000000 2.885357 5.927578 5.091044 4.664397 6.512584 3.449040 6.924036 4.528270 2.171565 3.902128 7.654970 8.309929 3.452036 1.095414 2.175417 8.913133 9.198901 4.729639 4.679884 5.265442 6.223991 4.999439 7.695976 8.803541 0.000000 4.958239 6.307638 6.332023 5.397078 7.626462 3.937441 7.589326 6.252885 3.439683 3.425430 8.958938 8.856413 2.182002 2.170624 1.096629 10.042398 9.997791 2.762871 6.339283 7.182455 6.217680 4.330146 9.251517 9.068391 2.495683 0.000000 7.184864 5.273588 4.784346 5.705542 3.432089 7.149066 3.896572 5.517681 7.794105 8.134525 2.170889 3.452761 9.505181 9.205696 9.967543 1.095616 2.181350 10.620245 5.919465 5.146057 6.024922 7.953320 2.504589 4.357740 9.814947 11.057274 0.000000 8.034531 4.696252 5.340650 5.687758 3.928493 7.105159 3.410009 6.554411 8.112750 7.720016 3.451771 2.170092 9.124972 9.454043 9.898336 2.183918 1.095639 9.963089 7.013606 6.538308 5.070042 7.235956 4.352856 2.511056 10.264328 10.984597 2.497050 0.000000 6.693674 6.269355 7.055907 5.836347 8.083049 4.573336 7.639743 7.417192 4.889609 3.346194 9.481420 8.679937 2.180504 4.167973 2.814716 10.326501 9.972603 1.105557 7.382353 8.480560 5.859301 3.602700 10.002359 8.619693 4.899176 2.700445 11.397169 10.830070 0.000000 6.675809 5.937608 6.984348 5.670764 7.917294 4.475048 7.334289 7.517405 4.888473 3.225583 9.337624 8.293459 2.179225 4.264335 2.949672 10.097484 9.636630 1.106980 7.740190 8.507216 5.381326 3.422282 9.939530 8.140987 5.050212 2.952617 11.186519 10.449405 1.779071 0.000000 6.716539 5.122628 6.412926 5.063329 7.192603 4.093562 6.485738 7.118769 4.895839 2.673081 8.593459 7.351182 2.182137 4.639418 3.469886 9.251944 8.707188 1.103832 7.204445 8.170270 4.513983 2.403612 9.270640 7.140194 5.602066 3.824447 10.340171 9.474803 1.784807 1.783480 0.000000 0.7742667 0.2414112 0.1866287 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8536 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1069.03933217312 -1069.11569597852 -0.076363805404 -1069.27941318586 -0.163717207338 -1068.81472443939 0.464688746469 -1069.28875505872 -0.474030619328 -1069.34301260409 -0.054257545372 -1069.34325897083 -0.000246366744 -1069.34328137873 -0.000022407894 -1069.34328703266 -0.000005653932 -1069.34339544305 -0.000108410391 -1069.34339545230 -0.000000009250 -1069.34339567863 -0.000000226325 -1069.34339591118 -0.000000232556 -1069.34339592610 -0.000000014920 -1069.34339592686 -0.000000000759 -1069.34339592688 -0.000000000015 -1069.34339592689 -0.000000000015 -1069.34339593 17 1.065630073352e+03 -5.131160038339e+03 1.683213555232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26213056e-01 9.69736335e-01 -1.80942201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006710789 -0.044737946 0.019636998 0.008014094 -0.023039151 -0.005529840 0.012199874 0.014444939 0.004874422 -0.000237879 0.006521254 0.001783571 -0.008755959 0.007312496 0.001154263 0.014988675 0.008079304 -0.002141448 -0.002877337 0.005848032 -0.000404733 0.012949157 -0.008420488 -0.017979255 -0.004913187 0.005061710 -0.005224908 -0.003978933 -0.002227279 0.001138423 -0.009341043 -0.010943287 -0.001856682 -0.020202133 0.003356285 0.000955671 -0.002722172 0.007028270 -0.002165070 -0.007517963 -0.004881416 0.001700019 -0.003683252 -0.000119042 0.001130966 0.014760013 0.006123345 0.001101428 0.018955076 -0.004803015 -0.000814219 -0.007374735 0.009550810 -0.001097913 -0.000580568 -0.001353998 0.001621996 -0.004000879 0.002992646 -0.000034676 -0.005271116 0.013407425 0.003500152 0.002409600 0.006347650 -0.002028291 0.002202240 -0.005667720 -0.001084564 0.000476995 0.007705743 0.001253759 0.000502899 -0.002802019 -0.000219147 -0.005089174 0.000340133 -0.000478429 0.004565287 -0.002400480 -0.000409737 0.003276697 0.002775745 0.000434216 -0.003456853 -0.001919147 -0.000552816 -0.001280285 0.003366627 0.003775884 0.002693653 0.003052573 -0.002040041 0.044737946 0.008509286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.35420369347 -1069.35433693668 -0.000133243206 -1069.35444280413 -0.000105867450 -1069.35444228318 0.000000520951 -1069.35444317325 -0.000000890071 -1069.35444332237 -0.000000149117 -1069.35444335359 -0.000000031227 -1069.35444335402 -0.000000000423 -1069.35444335411 -0.000000000092 -1069.35444335412 -0.000000000008 -1069.35444335413 -0.000000000011 -1069.35444335 11 1.064783097012e+03 -5.097162191660e+03 1.666735012867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085877 -14.045429 -9.943782 -9.941752 -9.938747 -9.934558 -9.928434 -9.919350 -9.911506 -9.910248 -9.907903 -9.907422 -9.907275 -9.907133 -9.902899 -9.902438 -9.898493 -9.896986 -7.686863 -5.710084 -5.705391 -5.695916 -0.902634 -0.794998 -0.765360 -0.750825 -0.714238 -0.701873 -0.684773 -0.665651 -0.648143 -0.631764 -0.587548 -0.574594 -0.554703 -0.535793 -0.523949 -0.498898 -0.483035 -0.450684 -0.440079 -0.422055 -0.416688 -0.404807 -0.395501 -0.388698 -0.384277 -0.378506 -0.373570 -0.370039 -0.364215 -0.350025 -0.345962 -0.332357 -0.320751 -0.313577 -0.303848 -0.299157 -0.295037 -0.283868 -0.251039 -0.241747 -0.237753 -0.198822 -0.187598 -0.170945 -0.071371 -0.038699 -0.025968 -0.010165 0.003565 0.025297 0.038538 0.050519 0.091750 0.095643 0.102302 0.107856 0.112652 0.116977 0.129457 0.135644 0.138809 0.148861 0.150505 0.156476 0.169452 0.172837 0.175885 0.179877 0.190047 0.194315 0.212973 0.215028 0.226887 0.228846 0.232746 0.242527 0.248233 0.251279 0.259758 0.264542 0.270764 0.277075 0.285753 0.289945 0.301357 0.314119 0.317208 0.326989 0.336177 0.345914 0.347683 0.349556 0.355905 0.361942 0.366427 0.371291 0.381820 0.385327 0.387525 0.393255 0.397650 0.398942 0.403687 0.413613 0.419188 0.426598 0.428548 0.433758 0.452030 0.456757 0.460860 0.477059 0.485429 0.497044 0.505051 0.522730 0.529777 0.549601 0.552550 0.568693 0.577842 0.594623 0.598012 0.614393 0.614903 0.625249 0.637901 0.644776 0.650696 0.679834 0.703857 0.709488 0.728706 0.763253 0.776132 0.799585 0.812675 0.846171 0.866099 0.876958 0.904676 0.915739 0.921478 0.931316 0.960344 0.965843 0.981792 0.987188 0.998742 1.017593 1.047683 1.064832 1.076164 1.084715 1.107714 1.119759 1.145637 1.157004 1.181595 1.192090 1.200786 1.216566 1.251531 1.267711 1.273982 1.304748 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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28 29 30 31 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.196279 -0.488308 0.206285 0.148877 0.180967 0.535905 0.197340 -0.820598 -0.444509 -0.581443 -0.421586 -0.363143 0.446450 -0.261262 -0.381037 -0.251980 -0.222154 -0.816562 0.281478 0.258821 0.312663 0.216837 0.231810 0.231549 0.243699 0.233996 0.221394 0.221986 0.229980 0.234073 0.222193 0.00000 -3.16570812e-01 9.89846342e-01 -2.01345128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8046 2.5159 -0.5118 2.6906 -99.6014 -100.5049 -119.2411 -4.9898 -0.1189 3.6853 6.8477 5.9443 -12.7920 -4.9898 -0.1189 3.6853 3.2944 79.8084 -10.4020 27.2569 23.4788 0.8694 4.8079 17.4351 -4.1680 8.6026 -5168.7698 -1776.0396 -195.7553 -21.9784 7.8883 -48.5294 48.2652 18.4751 36.5556 -1165.9266 -1090.1981 -350.0146 14.7458 8.0564 -17.3177 0 -1069.3544434 3.48E-9 2.533E-5 5.0911323,4.4194126,-9.510545,-3.7097624,-0.0884116,2.7399121 C01 [X(C16H13N1S1)] -0.3165708 0.9898463 -0.2013451 @ 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0.000006121 -0.000000664 0.000001371 0.000000566 -0.000001685 0.000007799 0.000022491 0.000019212 0.000001052 0.000009419 0.000019243 -0.000004983 0.000002515 0.000012673 238.24289999999985 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289112 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16790.inp" -scrdir="/scratch/" chk=000289112-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 000289112 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000093 0.000028 0.157656 0.031137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.651016e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.2896242969 214 496 214 66 66 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 31 31 31 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 0 238.24289999999985 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.497286 0.000000 2.813666 2.282216 0.000000 3.143966 1.407538 1.402206 0.000000 4.162600 2.290497 1.445275 2.298652 0.000000 2.869371 2.538048 2.560619 1.460408 3.722885 0.000000 4.997706 1.398980 2.321208 2.291087 1.443749 3.695282 0.000000 1.905742 3.720831 1.499928 2.553799 2.658639 3.103203 3.791483 0.000000 1.837088 3.794957 3.026968 2.495180 4.415669 1.429313 4.757316 2.869753 0.000000 4.171730 3.037836 3.830030 2.525233 4.791673 1.423271 4.398479 4.490538 2.449406 0.000000 5.057295 3.626080 2.639376 3.705340 1.421055 5.100425 2.468244 3.382029 5.649200 6.206453 0.000000 6.367536 2.550739 3.672610 3.675336 2.500231 5.030580 1.411140 5.090815 6.147541 5.562250 2.886253 0.000000 4.693943 4.438909 5.036027 3.827471 6.122420 2.485029 5.800680 5.430352 2.859328 1.412722 7.526837 6.963041 0.000000 2.789372 4.976205 4.435116 3.787966 5.818209 2.458298 6.066901 4.163011 1.412209 2.806824 7.060891 7.432092 2.462635 0.000000 4.119384 5.231116 5.259286 4.300636 6.536234 2.840869 6.498592 5.274668 2.452219 2.427295 7.878087 7.778019 1.419957 1.410748 0.000000 6.393337 4.178882 3.848327 4.662829 2.436253 6.117032 2.801210 4.765275 6.842178 7.062087 1.407964 2.472116 8.440944 8.247765 8.948747 0.000000 6.948193 3.765568 4.246754 4.651272 2.833076 6.088691 2.412000 5.465182 7.051669 6.791945 2.469432 1.410411 8.198668 8.407820 8.905795 1.427081 0.000000 6.212311 5.404436 6.375123 5.079236 7.329941 3.877177 6.796807 6.887839 4.378149 2.555535 8.745996 7.802220 1.518826 3.855396 2.555499 9.536272 9.122960 0.000000 2.471858 4.222423 2.180035 3.069030 3.232400 3.458545 4.323394 1.104773 3.208663 4.715586 3.861398 5.592122 5.579917 4.352619 5.408920 5.216400 5.941856 6.990468 0.000000 2.428948 4.432370 2.171475 3.429907 2.884427 4.109114 4.215691 1.102760 3.794283 5.518293 3.164687 5.369585 6.457529 5.039692 6.234529 4.560726 5.486671 7.928985 1.794148 0.000000 5.193541 1.017383 3.256623 2.156988 3.272211 2.841550 2.153612 4.644264 4.209475 2.863130 4.552099 2.913430 4.197804 5.201865 5.195155 4.934215 4.277678 4.925330 5.121212 5.397789 0.000000 5.047542 2.738457 4.123969 2.751364 4.797918 2.179762 4.107363 5.052082 3.443857 1.098150 6.197125 5.081419 2.163977 3.904354 3.419846 6.864647 6.395919 2.746169 5.261019 6.058686 2.278756 0.000000 4.940367 4.484624 2.989095 4.275732 2.194165 5.549431 3.471301 3.225497 5.849697 6.777348 1.095882 3.982057 8.020745 7.238412 8.201206 2.177451 3.461867 9.328495 3.628556 2.704505 5.460506 6.906347 0.000000 7.118009 2.895705 4.512853 4.223415 3.498445 5.428886 2.194412 5.985254 6.668687 5.701240 3.982005 1.095771 7.060253 7.857899 8.023691 3.467639 2.185173 7.708399 6.472515 6.354414 2.872087 5.047545 5.077778 0.000000 2.885357 5.927578 5.091043 4.664397 6.512584 3.449040 6.924036 4.528270 2.171565 3.902128 7.654970 8.309929 3.452036 1.095414 2.175417 8.913133 9.198901 4.729638 4.679884 5.265441 6.223991 4.999438 7.695976 8.803541 0.000000 4.958239 6.307638 6.332023 5.397078 7.626462 3.937441 7.589326 6.252885 3.439683 3.425429 8.958938 8.856413 2.182002 2.170624 1.096628 10.042398 9.997791 2.762871 6.339283 7.182455 6.217680 4.330146 9.251516 9.068391 2.495683 0.000000 7.184864 5.273588 4.784346 5.705542 3.432089 7.149066 3.896572 5.517681 7.794105 8.134525 2.170889 3.452760 9.505181 9.205696 9.967543 1.095616 2.181349 10.620245 5.919465 5.146057 6.024922 7.953320 2.504589 4.357739 9.814947 11.057273 0.000000 8.034532 4.696252 5.340650 5.687758 3.928494 7.105160 3.410009 6.554411 8.112750 7.720016 3.451771 2.170091 9.124972 9.454043 9.898337 2.183918 1.095639 9.963089 7.013606 6.538308 5.070042 7.235956 4.352857 2.511055 10.264328 10.984597 2.497050 0.000000 6.693674 6.269355 7.055907 5.836347 8.083049 4.573336 7.639743 7.417192 4.889609 3.346194 9.481420 8.679937 2.180504 4.167973 2.814716 10.326501 9.972603 1.105557 7.382353 8.480560 5.859301 3.602700 10.002359 8.619693 4.899176 2.700445 11.397169 10.830071 0.000000 6.675810 5.937609 6.984349 5.670764 7.917294 4.475048 7.334289 7.517404 4.888473 3.225583 9.337624 8.293460 2.179226 4.264335 2.949672 10.097484 9.636631 1.106980 7.740190 8.507216 5.381326 3.422282 9.939530 8.140988 5.050212 2.952617 11.186519 10.449406 1.779070 0.000000 6.716539 5.122628 6.412927 5.063329 7.192603 4.093562 6.485738 7.118768 4.895839 2.673082 8.593458 7.351182 2.182136 4.639418 3.469886 9.251944 8.707189 1.103832 7.204445 8.170270 4.513983 2.403611 9.270640 7.140194 5.602066 3.824447 10.340170 9.474803 1.784807 1.783480 0.000000 C16H13NS 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 0 238.24289999999985 AuxInfo=1/0/N:18,16,17,11,12,15,14,10,8,13,5,6,3,7,9,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31SNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s2s5;s1s3;s1s6;s6;s5;s7;s10;s9;s13s14;s11;s12s16;s13;s8;s8;s2;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7742666 0.2414112 0.1866287 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= 9591 NPrTT= 48621 LenC2= 8536 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1069.06926196105 -1069.13349115755 -0.064229196501 -1069.29534893356 -0.161857776010 -1068.85639474263 0.438954190925 -1069.30297314162 -0.446578398984 -1069.35412716813 -0.051154026511 -1069.35432235153 -0.000195183406 -1069.35435173683 -0.000029385294 -1069.35435604275 -0.000004305926 -1069.35443782615 -0.000081783397 -1069.35443792332 -0.000000097165 -1069.35443804784 -0.000000124519 -1069.35443830836 -0.000000260522 -1069.35443832087 -0.000000012517 -1069.35443832119 -0.000000000317 -1069.35443832124 -0.000000000045 -1069.35443832124 0.000000000000 -1069.35443832 17 1.064783093395e+03 -5.097162152540e+03 1.666734996527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 1.06D+03 2.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.43D+02 1.75D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.03D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 5.11D-04 2.81D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.21D-07 2.78D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 9.75D-12 3.06D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.47D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.403 6.841 206.762 4.031 3.253 88.263 675.766 30.677 448.399 17.219 7.210 144.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.200S 2018-04-13T21:36:02.000+02:00 -88.08588 -14.04543 -9.94378 -9.94175 -9.93875 -9.93456 -9.92843 -9.91935 -9.91151 -9.91025 -9.90790 -9.90742 -9.90728 -9.90713 -9.90290 -9.90244 -9.89849 -9.89699 -7.68686 -5.71008 -5.70539 -5.69591 -0.90263 -0.79500 -0.76536 -0.75083 -0.71424 -0.70187 -0.68477 -0.66565 -0.64814 -0.63176 -0.58755 -0.57459 -0.55470 -0.53579 -0.52395 -0.49890 -0.48304 -0.45068 -0.44008 -0.42206 -0.41669 -0.40481 -0.39550 -0.38870 -0.38428 -0.37851 -0.37357 -0.37004 -0.36421 -0.35002 -0.34596 -0.33236 -0.32075 -0.31358 -0.30385 -0.29916 -0.29504 -0.28387 -0.25104 -0.24175 -0.23775 -0.19882 -0.18760 -0.17094 -0.07137 -0.03870 -0.02597 -0.01017 0.00357 0.02530 0.03854 0.05052 0.09175 0.09564 0.10230 0.10785 0.11265 0.11698 0.12946 0.13564 0.13881 0.14886 0.15051 0.15648 0.16945 0.17284 0.17589 0.17988 0.19005 0.19432 0.21297 0.21503 0.22689 0.22884 0.23275 0.24253 0.24823 0.25128 0.25975 0.26455 0.27076 0.27708 0.28575 0.28994 0.30136 0.31412 0.31721 0.32698 0.33618 0.34592 0.34768 0.34956 0.35591 0.36194 0.36642 0.37129 0.38182 0.38533 0.38752 0.39326 0.39765 0.39893 0.40368 0.41361 0.41919 0.42661 0.42855 0.43376 0.45203 0.45676 0.46086 0.47706 0.48543 0.49704 0.50505 0.52272 0.52977 0.54960 0.55254 0.56870 0.57785 0.59462 0.59801 0.61440 0.61491 0.62525 0.63790 0.64478 0.65070 0.67983 0.70386 0.70948 0.72871 0.76326 0.77614 0.79959 0.81266 0.84617 0.86609 0.87696 0.90468 0.91574 0.92148 0.93132 0.96034 0.96584 0.98180 0.98718 0.99874 1.01759 1.04768 1.06483 1.07618 1.08472 1.10771 1.11975 1.14565 1.15701 1.18160 1.19210 1.20079 1.21658 1.25152 1.26771 1.27398 1.30475 1.32622 1.43474 1.45773 1.50224 5.14011 5.16282 5.26276 7.48853 22.27772 22.43675 22.50953 22.54996 22.57246 22.57884 22.59979 22.62952 22.63462 22.65374 22.68461 22.70538 22.72275 22.76719 22.79731 22.82192 31.52088 191.74803 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 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.196267 -0.488299 0.206264 0.148871 0.180975 0.535881 0.197285 -0.820598 -0.444437 -0.581464 -0.421570 -0.363129 0.446450 -0.261249 -0.381044 -0.251974 -0.222156 -0.816550 0.281481 0.258823 0.312660 0.216845 0.231810 0.231551 0.243695 0.233996 0.221392 0.221992 0.229974 0.234068 0.222190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C C C C C C C C 0.196267 -0.175639 0.206264 0.148871 0.180975 0.535881 0.197285 -0.280294 -0.444437 -0.364619 -0.189760 -0.131578 0.446450 -0.017553 -0.147048 -0.030582 -0.000164 -0.130318 0.00000 -3.13059316e-01 -9.96560847e-01 1.71495146e-01 3.48402989e+02 6.84054407e+00 2.06761843e+02 4.03119261e+00 3.25320101e+00 8.82625470e+01 -11.5043 -0.0013 -0.0008 -0.0007 4.8672 10.5136 12.0725 56.1419 65.6425 1 2 3 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