Gaussian 09 GINC-KIMIK2035 CBGUSER 000165184 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.2281999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5969.inp" -scrdir="/scratch/" chk=000165184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000165184 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 6 7 7 6 8 9 7 10 11 12 18 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.6735 1.7162 1.315 1.3863 1.3348 1.4395 1.3964 1.3963 1.4363 1.3949 1.3947 1.3949 1.0875 1.3949 1.086 1.3949 1.0873 1.3949 1.0872 1.3948 1.0861 1.3949 1.0862 1.3949 1.0862 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 6 6 8 7 7 10 1 1 2 2 2 3 4 4 12 4 4 13 5 5 14 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 6 7 7 8 9 9 10 11 11 2 4 4 3 5 5 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 93.1873 107.537 105.984 120.1522 120.0687 119.7791 119.9978 120.0038 119.9984 112.7656 120.4188 126.8157 120.5261 118.9967 120.4771 120.1109 121.1917 118.6972 120.1144 123.2891 116.5819 120.0018 121.7178 118.2793 120.0008 122.014 117.9833 119.998 120.0158 119.9861 119.9933 120.0559 119.95 119.9962 120.0246 119.9791 120.0047 120.0316 119.9636 120.0044 120.0049 119.9906 119.998 119.9956 120.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 7 6 6 1 1 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 2 4 1 4 3 5 2 5 1 2 1 2 12 18 12 18 13 19 13 19 2 3 2 3 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 27 -0.0223 0.0268 -179.9807 -0.0212 179.9869 0.0036 -179.8806 0.0155 179.898 -160.0007 19.9906 20.0485 -159.9602 -179.95 0.1885 0.001 -179.8606 179.956 1.3982 0.005 -178.5528 -20.1174 159.9983 159.876 -20.0083 179.9948 -0.3949 0.0014 179.6117 -179.9803 -0.4893 0.0132 179.5041 -0.0079 -179.9782 179.8571 -0.1132 -0.0041 -179.682 178.6479 -1.03 -0.0099 179.9077 -179.6335 0.2842 -0.0192 179.8922 -179.5304 0.3809 0.0087 179.9305 179.9791 -0.0992 -0.0028 -179.9245 179.6755 -0.2462 0.0039 -179.9857 -179.9138 0.0966 0.0107 -179.9997 -179.9008 0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6985 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00426 0.01910 0.01962 0.01987 0.02127 0.02140 0.02145 0.02148 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02164 0.02177 0.03121 0.04559 0.13703 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16019 0.16143 0.17479 0.22000 0.22002 0.22009 0.22066 0.23499 0.23743 0.25002 0.25022 0.25085 0.27980 0.29438 0.32714 0.35123 0.35138 0.35146 0.35256 0.35260 0.35264 0.35266 0.35269 0.35273 0.35382 0.36095 0.40277 0.41620 0.42206 0.42244 0.42428 0.42983 0.46291 0.46420 0.46479 0.46486 0.46488 0.46497 0.47316 0.47931 0.52074 0.56983 0.65834 RFO step: Lambda=-1.18044328D-07. 1 2 3 0.00180658 0.00000142 0.00000000 0.00000086 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.38736 3.49969 2.51060 2.65649 2.56573 2.76946 2.69112 2.68706 2.79262 2.68385 2.68528 2.66128 2.06773 2.66304 2.07360 2.66633 2.06759 2.66259 2.06839 2.67546 2.06985 2.67432 2.06946 2.67297 2.07041 2.67659 2.07035 2.07009 2.07075 1.56326 1.95611 1.88479 2.07897 2.12374 2.08047 2.09126 2.10413 2.08780 1.94037 2.15068 2.19214 2.08024 2.10162 2.10132 2.09796 2.06867 2.11655 2.10088 2.09602 2.08629 2.09569 2.07295 2.11454 2.09477 2.07576 2.11266 2.09930 2.09021 2.09367 2.09675 2.09111 2.09533 2.09803 2.09017 2.09499 2.09947 2.08980 2.09391 2.09101 2.09697 2.09521 2.09061 2.09661 2.09596 0.00013 -0.00025 3.14099 0.00030 -3.14094 -0.00022 3.14116 0.00002 -3.14137 3.13584 -0.00615 -0.00648 3.13472 3.14099 -0.00071 0.00010 3.14159 -3.14098 -0.00050 -0.00012 3.14037 0.00299 -3.13881 -3.13831 0.00307 -3.14143 0.00041 -0.00013 -3.14148 3.14148 0.00030 0.00018 -3.14100 -0.00007 3.14130 -3.14155 -0.00019 0.00010 3.14132 -3.14040 0.00083 0.00010 -3.14128 3.14144 0.00006 -0.00019 -3.14153 3.14098 -0.00036 0.00005 3.14156 -3.14132 0.00020 -0.00006 -3.14158 -3.14128 0.00038 -0.00010 3.14152 3.14127 -0.00029 0.00015 -3.14147 3.14149 -0.00013 0.00006 -0.00001 -0.00012 0.00001 -0.00008 0.00000 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00010 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 0.00041 -0.00024 -0.00016 -0.00009 -0.00008 -0.00004 -0.00004 0.00003 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00019 0.00010 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00032 0.00029 0.00014 -0.00010 -0.00005 0.00001 0.00008 -0.00009 0.00000 0.00007 -0.00007 0.00001 0.00008 -0.00009 0.00001 0.00010 -0.00011 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00021 -0.00028 0.00000 0.00026 -0.00002 -0.00010 -0.00002 -0.00012 -0.00019 -0.00123 -0.00091 -0.00120 -0.00088 0.00004 0.00006 0.00001 0.00004 -0.00004 -0.00013 -0.00001 -0.00010 -0.00083 -0.00075 -0.00085 -0.00077 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00008 0.00006 0.00001 0.00000 0.00005 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00011 -0.00021 -0.00003 0.00012 -0.00005 0.00007 -0.00004 -0.00003 0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00004 -0.00006 -0.00003 0.00007 -0.00004 0.00003 0.00000 -0.00003 -0.00008 -0.00008 0.00015 -0.00004 0.00002 0.00002 0.00005 0.00008 -0.00013 0.00001 0.00011 -0.00012 0.00002 0.00010 -0.00012 0.00003 0.00009 -0.00012 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00043 -0.00045 -0.00046 -0.00047 0.00005 0.00000 0.00008 0.00002 -0.00006 -0.00006 -0.00008 -0.00008 -0.00094 -0.00090 -0.00094 -0.00090 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00053 0.00020 -0.00027 -0.00003 -0.00013 -0.00001 -0.00008 -0.00007 0.00004 -0.00008 -0.00008 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00015 -0.00016 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00040 0.00044 0.00010 -0.00008 -0.00003 0.00006 0.00016 -0.00022 0.00001 0.00019 -0.00020 0.00003 0.00018 -0.00021 0.00004 0.00019 -0.00023 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00017 -0.00024 0.00003 0.00024 -0.00004 -0.00011 0.00001 -0.00008 -0.00020 -0.00166 -0.00136 -0.00166 -0.00135 0.00009 0.00006 0.00008 0.00006 -0.00009 -0.00019 -0.00009 -0.00018 -0.00177 -0.00165 -0.00179 -0.00167 0.00001 -0.00005 0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00013 0.00007 -0.00003 0.00000 0.00003 0.00006 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00008 0.00008 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 -0.00003 -0.00006 3.38790 3.49990 2.51033 2.65645 2.56560 2.76945 2.69104 2.68699 2.79266 2.68376 2.68519 2.66130 2.06773 2.66305 2.07357 2.66634 2.06758 2.66262 2.06838 2.67543 2.06983 2.67430 2.06945 2.67295 2.07039 2.67656 2.07033 2.07008 2.07074 1.56321 1.95626 1.88464 2.07893 2.12382 2.08044 2.09128 2.10414 2.08777 1.94032 2.15028 2.19258 2.08035 2.10154 2.10129 2.09803 2.06883 2.11633 2.10089 2.09620 2.08609 2.09573 2.07313 2.11433 2.09480 2.07595 2.11243 2.09926 2.09024 2.09369 2.09677 2.09110 2.09531 2.09802 2.09016 2.09500 2.09946 2.08981 2.09391 2.09099 2.09698 2.09522 2.09059 2.09662 2.09598 0.00029 -0.00049 3.14102 0.00054 -3.14097 -0.00033 3.14117 -0.00006 -3.14156 3.13418 -0.00751 -0.00813 3.13336 3.14108 -0.00064 0.00019 -3.14154 -3.14108 -0.00069 -0.00020 3.14019 0.00122 -3.14046 -3.14009 0.00141 -3.14142 0.00036 -0.00010 -3.14151 3.14147 0.00029 0.00015 -3.14102 -0.00010 3.14125 -3.14155 -0.00021 0.00013 3.14130 -3.14027 0.00090 0.00007 -3.14128 3.14147 0.00012 -0.00016 -3.14150 3.14101 -0.00033 0.00002 3.14154 -3.14132 0.00020 -0.00003 -3.14155 -3.14120 0.00046 -0.00007 3.14157 3.14127 -0.00027 0.00012 -3.14152 3.14146 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.007284 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388400e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 6 7 7 6 8 9 7 10 11 12 18 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.7925 1.852 1.3286 1.4058 1.3577 1.4655 1.4241 1.4219 1.4778 1.4202 1.421 1.4083 1.0942 1.4092 1.0973 1.411 1.0941 1.409 1.0945 1.4158 1.0953 1.4152 1.0951 1.4145 1.0956 1.4164 1.0956 1.0954 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 1 6 6 8 7 7 10 1 1 2 2 2 3 4 4 12 4 4 13 5 5 14 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 6 7 7 8 9 9 10 11 11 2 4 4 3 5 5 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 89.5684 112.0769 107.9908 119.1164 121.6814 119.2022 119.8205 120.5577 119.6218 111.1747 123.2252 125.6001 119.1892 120.4139 120.3969 120.2045 118.5262 121.2692 120.3714 120.0929 119.5357 120.0744 118.7715 121.154 120.0213 118.9322 121.0465 120.2808 119.7605 119.9587 120.135 119.8116 120.0534 120.208 119.7577 120.0343 120.291 119.737 119.972 119.8059 120.1475 120.0466 119.7833 120.1269 120.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 7 7 6 6 1 1 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 2 4 1 4 3 5 2 5 1 2 1 2 12 18 12 18 13 19 13 19 2 3 2 3 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 0.0072 -0.0144 179.9657 0.0171 -179.9624 -0.0125 179.9755 0.0009 -179.987 179.6703 -0.3525 -0.3712 179.606 179.9654 -0.0406 0.0058 -180.0001 -179.9651 -0.0285 -0.0067 179.93 0.1714 -179.8408 -179.8117 0.1761 -179.9908 0.0234 -0.0075 -179.9934 179.9933 0.017 0.0102 -179.9662 -0.0039 179.9833 -179.9978 -0.0106 0.0055 179.9844 -179.9315 0.0474 0.0054 -179.9821 179.991 0.0034 -0.0108 -179.9964 179.965 -0.0206 0.0026 179.9984 -179.9845 0.0113 -0.0034 -179.9992 -179.9823 0.0219 -0.006 179.9957 179.9815 -0.0168 0.0087 -179.993 179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2281999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533943 0.000000 1.673481 2.362930 0.000000 2.742115 2.463769 3.863056 0.000000 3.804554 2.432158 2.406147 4.862119 0.000000 1.716157 1.314975 2.462742 1.439549 3.527788 0.000000 2.410912 1.386319 1.334814 3.585829 1.436319 2.179367 0.000000 4.008261 2.959051 4.880605 1.396438 5.342039 2.458012 4.291708 0.000000 3.055968 3.677878 4.534649 1.396305 5.962926 2.456866 4.594159 2.415890 0.000000 4.826123 2.837443 3.646221 5.243510 1.394924 4.119887 2.451989 5.361472 6.511780 0.000000 4.468218 3.681300 2.841044 6.012532 1.394750 4.613547 2.451912 6.636943 6.974001 2.415909 0.000000 5.138518 4.344121 6.189548 2.418682 6.730119 3.736006 5.673111 1.394857 2.789693 6.697169 8.022557 0.000000 4.435905 4.862407 5.920619 2.418658 7.232898 3.735308 5.905299 2.789728 1.394914 7.649278 8.303639 2.415995 0.000000 6.131839 4.221906 4.804460 6.622727 2.416103 5.508393 3.729760 6.668353 7.895055 1.394926 2.789766 7.967361 9.019184 0.000000 5.854222 4.829520 4.225956 7.246729 2.415876 5.886634 3.729599 7.731044 8.280298 2.789621 1.394852 9.109685 9.580311 2.415933 0.000000 5.311245 5.129748 6.627705 2.792778 7.561903 4.232326 6.356915 2.415897 2.415952 7.728791 8.764202 1.394807 1.394881 9.050813 9.949474 0.000000 6.564256 5.045895 5.036320 7.508050 2.789772 6.259537 4.226091 7.744603 8.683994 2.415972 2.416016 9.085491 9.898535 1.394851 1.394856 10.077011 0.000000 4.366383 2.702281 4.888348 2.169284 4.869298 2.701125 4.052211 1.087526 3.410042 4.641170 6.233123 2.141297 3.877050 5.874906 7.198933 3.392502 7.046759 0.000000 2.694339 4.013242 4.291774 2.189460 6.059471 2.734746 4.645830 3.421598 1.086025 6.815856 6.897065 3.874159 2.116839 8.188302 8.255898 3.375763 8.826097 4.340976 0.000000 4.851445 2.545721 3.994901 4.716125 2.173162 3.813865 2.703547 4.593163 6.066177 1.087253 3.412464 5.870958 7.083144 2.136589 3.876509 7.000298 3.389368 3.756151 6.529542 0.000000 4.198561 4.046044 2.576028 6.148836 2.176034 4.724105 2.708573 6.970151 6.929983 3.414325 1.087215 8.336618 8.303130 3.876474 2.133256 8.926245 3.387233 6.722468 6.684336 4.333462 0.000000 6.104010 5.016363 7.030764 3.402753 7.300602 4.610060 6.380376 2.154289 3.875804 7.072394 8.642752 1.086111 3.400138 8.254672 9.634118 2.153928 9.462485 2.460420 4.960136 6.146031 9.059433 0.000000 5.030514 5.800889 6.606761 3.403007 8.110814 4.609460 6.744939 3.875873 2.154801 8.620390 9.102664 3.399918 1.086154 9.995605 10.414265 2.153646 10.815951 4.963174 2.425139 8.105620 9.004625 4.296581 0.000000 6.976944 4.868471 5.756572 7.146954 3.400570 6.171179 4.604183 6.989051 8.478331 2.154500 3.875944 8.206974 9.507458 1.086179 3.400109 9.387536 2.153949 6.086205 8.879753 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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 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 -88.14673 -14.02592 -14.01702 -9.97494 -9.97104 -9.93653 -9.92255 -9.91943 -9.91894 -9.91843 -9.91760 -9.91360 -9.90288 -9.90140 -9.90095 -9.90092 -9.89991 -7.75242 -5.77445 -5.76835 -5.76355 -0.96812 -0.83627 -0.80812 -0.79250 -0.75330 -0.70808 -0.69881 -0.68056 -0.67449 -0.60038 -0.58945 -0.56313 -0.55176 -0.52836 -0.51752 -0.48750 -0.47234 -0.43757 -0.42850 -0.42274 -0.41139 -0.40472 -0.39885 -0.39215 -0.38600 -0.37370 -0.35665 -0.35419 -0.33367 -0.32621 -0.32122 -0.30583 -0.30284 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4.227521 2.936439 5.000422 1.424079 5.354627 2.491354 4.326770 0.000000 3.244859 3.762950 4.764253 1.421932 6.170614 2.521624 4.774078 2.454752 0.000000 5.043124 2.895772 3.744140 5.294620 1.420230 4.215574 2.507654 5.293203 6.638699 0.000000 4.658485 3.796429 2.887704 6.194598 1.420987 4.784854 2.517598 6.710845 7.278376 2.455865 0.000000 5.379650 4.344078 6.342040 2.455439 6.754077 3.786169 5.730254 1.408289 2.826427 6.616036 8.117359 0.000000 4.650786 4.940745 6.159458 2.456433 7.417593 3.807914 6.075801 2.829369 1.409220 7.733653 8.592751 2.449299 0.000000 6.363264 4.306731 4.913375 6.690561 2.452808 5.625417 3.802330 6.600022 8.045355 1.410962 2.829690 7.874257 9.118383 0.000000 6.061683 4.953694 4.296328 7.419300 2.451098 6.060545 3.806726 7.778360 8.577359 2.827954 1.408984 9.166813 9.853608 2.448918 0.000000 5.556954 5.177976 6.838243 2.838636 7.672156 4.303941 6.480439 2.449182 2.447673 7.728355 8.965409 1.415792 1.415187 9.047802 10.120249 0.000000 6.797597 5.163475 5.138836 7.637044 2.834362 6.416726 4.312131 7.736124 8.918818 2.449460 2.450427 9.065454 10.092549 1.414473 1.416389 10.162273 0.000000 4.529494 2.586325 4.905577 2.171071 4.751547 2.678792 3.974193 1.094194 3.438441 4.457331 6.158683 2.186372 3.923382 5.690566 7.097223 3.448663 6.904213 0.000000 2.779918 4.085761 4.502134 2.188751 6.288819 2.757934 4.824026 3.452457 1.097302 6.970939 7.237183 3.923710 2.171304 8.379194 8.599289 3.438802 9.108423 4.346949 0.000000 5.012881 2.513480 4.053401 4.657819 2.170255 3.816268 2.701124 4.428255 6.059193 1.094123 3.439965 5.687086 7.030370 2.187516 3.921919 6.877360 3.448052 3.503052 6.542404 0.000000 4.309345 4.119325 2.535185 6.321785 2.173038 4.860717 2.720073 7.046832 7.242452 3.441359 1.094545 8.449660 8.614441 3.924120 2.184946 9.152430 3.448721 6.645098 7.036450 4.332725 0.000000 6.354188 4.999866 7.163478 3.446705 7.269528 4.661120 6.405609 2.171251 3.921742 6.925473 8.672083 1.095316 3.442052 8.078200 9.612178 2.180134 9.354954 2.519977 5.019022 5.912221 9.112926 0.000000 5.232667 5.900746 6.873251 3.447026 8.337590 4.691179 6.946516 3.924480 2.172470 8.741341 9.448729 3.442599 1.095111 10.137202 10.749512 2.180438 11.064203 5.018477 2.494591 8.078599 9.381194 4.348230 0.000000 7.215416 4.944246 5.878569 7.178574 3.444293 6.271272 4.679672 6.876248 8.577363 2.173869 3.925301 8.049281 9.541532 1.095611 3.442742 9.312811 2.180004 5.876174 9.022696 2.520827 5.019720 8.105411 10.595960 0.000000 6.739951 5.924265 4.947607 8.355339 3.442835 6.955253 4.687088 8.797040 9.449890 3.923534 2.171842 10.194470 10.762863 3.441986 1.095580 11.102234 2.181033 8.153968 9.384652 5.017487 2.516943 10.672727 11.619702 4.348673 0.000000 6.618460 6.251737 7.931431 3.934080 8.737287 5.399365 7.568223 3.441180 3.439620 8.733378 10.044907 2.182269 2.180640 10.024671 11.180955 1.095444 11.177274 4.356151 4.341329 7.841680 10.246006 2.512929 2.512119 10.228723 12.173652 0.000000 7.887382 6.233516 6.211231 8.695861 3.930155 7.500194 5.407924 8.730067 9.994394 3.442205 3.442315 10.031679 11.148110 2.181149 2.182476 11.169434 1.095794 7.853832 10.200781 4.356097 4.355287 10.258483 12.131804 2.512844 2.513098 12.166928 0.000000 1.0767712 0.2039142 0.1714469 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6935 LenP2D= 22643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.73236661913 -1045.69620856580 0.036158053323 -1045.94997277922 -0.253764213416 -1045.08192275086 0.868050028362 -1045.97107415343 -0.889151402569 -1046.06438698145 -0.093312828023 -1046.06733447018 -0.002947488731 -1046.06758632036 -0.000251850177 -1046.06773331009 -0.000146989735 -1046.06774235443 -0.000009044336 -1046.06776808013 -0.000025725704 -1046.06776822818 -0.000000148043 -1046.06776829845 -0.000000070279 -1046.06776839732 -0.000000098862 -1046.06776841251 -0.000000015189 -1046.06776841318 -0.000000000670 -1046.06776841327 -0.000000000093 -1046.06776841326 0.000000000014 -1046.06776841331 -0.000000000052 -1046.06776841 19 1.043145683887e+03 -4.758203429618e+03 1.515986561410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23444655e-01 -4.59094804e-01 7.76951494e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.047790200 0.070772925 -0.011779167 -0.007029738 -0.012517819 -0.001436369 -0.037405358 0.007040477 0.000086236 -0.006653770 0.000056684 0.000489532 -0.002544074 0.001676653 0.000344562 0.022997138 -0.025231005 0.004686362 -0.017592118 -0.017715495 0.002716422 -0.001174782 -0.017690028 -0.002171718 0.015069893 0.010258289 0.003690839 0.000922174 -0.018071363 -0.002685967 -0.013606470 0.013239532 0.003692555 -0.000261255 -0.009147949 -0.001659351 0.005962564 0.006928404 0.001256340 -0.000741998 -0.008998720 -0.001633810 -0.006053927 0.006668970 0.001602086 0.013730532 -0.004667256 0.000749987 -0.013327196 -0.006066633 0.000757373 -0.006723076 0.000546646 -0.000397653 -0.006676609 0.006185648 0.000507711 0.007027386 0.001410658 0.000124370 0.006526528 0.004070365 -0.000644359 0.000938512 -0.006020021 -0.000995972 0.004256501 0.004177233 0.001335605 -0.000663911 -0.006231510 -0.001042902 -0.004657663 0.004054355 0.001456294 0.006229966 -0.002110957 0.000430795 -0.006339448 -0.002618082 0.000520199 0.070772925 0.012951033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.09407703944 -1046.09411123265 -0.000034193204 -1046.09411014942 0.000001083226 -1046.09411145542 -0.000001305994 -1046.09411146408 -0.000000008664 -1046.09411148738 -0.000000023297 -1046.09411148759 -0.000000000211 -1046.09411148758 0.000000000005 -1046.09411148759 -0.000000000012 -1046.09411149 9 1.041723870250e+03 -4.701273225801e+03 1.488451188339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -88.142926 -14.033845 -14.022420 -9.989439 -9.981856 -9.945249 -9.930440 -9.927543 -9.926268 -9.925853 -9.924793 -9.924467 -9.911698 -9.909892 -9.909485 -9.909079 -9.907838 -7.743042 -5.765696 -5.760493 -5.754204 -0.931162 -0.816494 -0.794660 -0.782452 -0.735369 -0.701334 -0.695315 -0.677971 -0.667863 -0.599723 -0.580529 -0.561602 -0.549746 -0.527834 -0.505843 -0.474556 -0.467231 -0.437655 -0.428619 -0.410354 -0.404112 -0.399573 -0.398027 -0.392325 -0.385665 -0.375123 -0.356032 -0.351312 -0.330049 -0.328257 -0.320480 -0.311316 -0.302906 -0.288927 -0.270398 -0.270089 -0.246158 -0.236665 -0.235262 -0.229247 -0.211265 -0.109286 -0.071146 -0.055249 -0.050917 -0.039222 -0.016020 0.019986 0.021293 0.088043 0.092103 0.102214 0.111866 0.116723 0.123464 0.130315 0.133956 0.140162 0.145668 0.163415 0.166736 0.169985 0.188376 0.199003 0.210046 0.213530 0.227361 0.234196 0.246308 0.249453 0.253626 0.260912 0.265574 0.267373 0.275833 0.288260 0.305088 0.313032 0.317798 0.319279 0.331276 0.338114 0.338779 0.351065 0.353793 0.361369 0.362556 0.368667 0.371512 0.375467 0.383688 0.385144 0.388353 0.392927 0.399506 0.406171 0.412398 0.416597 0.420121 0.427971 0.431829 0.440716 0.463988 0.467816 0.482499 0.487662 0.498525 0.503949 0.524090 0.543043 0.544247 0.557432 0.581291 0.597821 0.601088 0.604716 0.609006 0.624540 0.628943 0.641693 0.649318 0.661545 0.670580 0.687261 0.712690 0.717020 0.743545 0.776480 0.817706 0.850898 0.881905 0.899453 0.913076 0.933214 0.951348 0.958017 0.979308 0.993401 1.003880 1.021212 1.034233 1.052940 1.109561 1.126696 1.149619 1.174245 1.177745 1.194779 1.254858 1.276954 1.308652 1.323492 1.392660 1.465677 1.484192 1.498236 5.060826 5.107395 5.191077 7.391347 22.264712 22.379055 22.489489 22.502808 22.537714 22.554985 22.585303 22.600276 22.661354 22.667025 22.681697 22.685355 22.756563 22.774659 31.484313 31.557181 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74116 1.22716 0.98001 1.00543 1.11524 0.83927 1.78890 1.79671 1.80678 0.21208 0.21056 0.20950 0.58126 0.68342 0.80550 0.29921 0.48888 0.84280 1.15975 0.83024 0.88400 0.76030 0.91450 1.12616 0.88711 -0.07701 0.28338 0.28994 1.16021 0.82979 0.90855 0.94056 0.86334 1.01339 0.90039 0.23285 0.23133 0.34376 1.17434 0.81387 0.75351 0.44251 0.89239 0.92365 0.79633 -0.21573 -0.30640 0.20377 1.17435 0.81385 0.75508 0.46697 0.89265 0.92281 0.79334 -0.12236 -0.21333 0.21751 1.17455 0.81376 0.75905 0.70628 0.93232 0.82522 0.77016 -0.00547 0.16443 0.26939 1.17448 0.81385 0.78775 0.33794 0.91178 0.83704 0.79317 -0.06200 0.10112 0.22019 1.17440 0.81398 0.75583 0.56328 0.95072 0.91494 0.73841 0.12557 0.11686 0.22039 1.17439 0.81400 0.75253 0.56320 0.91815 0.93645 0.75456 0.03650 0.16568 0.24096 1.17440 0.81399 0.75426 0.56551 0.94855 0.91538 0.74288 0.11638 0.10734 0.23111 1.17439 0.81402 0.75406 0.55700 0.91190 0.95420 0.74315 0.01850 0.18383 0.22434 1.17441 0.81412 0.75510 0.53154 0.91294 0.94242 0.75064 -0.05231 0.14962 0.24291 1.17441 0.81413 0.75524 0.53015 0.93174 0.92185 0.75292 0.09029 0.02288 0.23888 1.17441 0.81412 0.75431 0.52511 0.91220 0.93871 0.75495 -0.04712 0.15427 0.24741 1.17441 0.81414 0.75466 0.52894 0.93393 0.91867 0.75302 0.09772 0.00781 0.24595 1.17444 0.81414 0.75877 0.53064 0.93987 0.91431 0.73972 0.12162 0.00179 0.23632 1.17444 0.81415 0.75790 0.52622 0.93550 0.91532 0.74522 0.12112 0.00095 0.24140 0.51162 0.21527 0.51458 0.25495 0.51267 0.22184 0.51174 0.21761 0.51507 0.25033 0.51512 0.25099 0.51582 0.25593 0.51578 0.25484 0.51503 0.24897 0.51572 0.25428 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 S N N C C C C C C C C C C C C C C H H H H H H H H H H 0.366114 -0.058362 -0.424173 0.521748 0.299129 -0.409681 0.084694 -0.374369 -0.356406 -0.369787 -0.335386 -0.221381 -0.232475 -0.228402 -0.229254 -0.231620 -0.232216 0.273108 0.230468 0.265488 0.270646 0.234599 0.233894 0.228243 0.229381 0.236001 0.229999 0.00000 9.02504109e-01 -6.70042367e-01 -5.83389043e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2939 -1.7031 -0.1483 2.8609 -78.3703 -99.1847 -112.2926 2.7792 0.3557 0.9422 18.2456 -2.5689 -15.6767 2.7792 0.3557 0.9422 11.3998 -85.1508 -23.2888 7.6030 -29.6421 -7.4608 -5.0905 -15.2929 -10.3499 1.1440 -5620.2496 -1303.8926 -138.5485 -52.1148 -4.4147 -25.9800 -48.1393 -5.1566 -58.9351 -1187.5604 -1297.3407 -266.6166 6.7259 1.3311 -17.1589 0 -1046.0941115 7.111E-9 4.274E-5 13.5651288,-1.9098948,-11.655234,2.0662523,0.2644666,0.7004688 C01 [X(C14H10N2S1)] 0.9025041 -0.6700424 -0.0583389 @ 0.000087468 -0.000006676 0.000022915 0.000083379 0.000109536 0.000036771 -0.000088566 -0.000076702 -0.000011357 0.000067574 0.000049119 0.000005119 -0.000039446 -0.000029211 -0.000001712 -0.000127093 -0.000175364 -0.000032975 0.000012779 0.000086961 -0.000004152 -0.000028131 0.000090428 0.000008828 -0.000075425 -0.000026500 -0.000000113 0.000026713 0.000084611 0.000006960 0.000092424 -0.000029283 0.000007167 0.000015311 -0.000028072 -0.000007381 0.000011476 -0.000001318 0.000003670 -0.000007749 -0.000014056 -0.000008909 -0.000025966 0.000004527 0.000004593 -0.000005140 -0.000000245 -0.000003365 0.000002528 0.000006532 -0.000002457 0.000018638 -0.000024955 -0.000009207 0.000036348 -0.000007359 0.000003125 -0.000023337 -0.000022993 -0.000012455 -0.000034568 -0.000001051 0.000007030 -0.000002549 0.000006679 -0.000006018 -0.000004138 -0.000005935 0.000001297 0.000001302 0.000009136 -0.000004535 0.000007036 -0.000001203 -0.000000385 -0.000004682 -0.000000873 -0.000001650 0.000003813 0.000004268 -0.000000803 228.2281999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000165184 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2281999999999 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6655.inp" -scrdir="/scratch/" chk=000165184-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 000165184 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000049 0.019644 0.005526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.270323e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.0040906264 198 460 198 62 62 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 27 27 27 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 0 228.2281999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640506 0.000000 1.792514 2.383532 0.000000 2.924353 2.485897 4.011012 0.000000 3.993554 2.502670 2.461252 4.974304 0.000000 1.851958 1.328550 2.567655 1.465537 3.649306 0.000000 2.561234 1.405753 1.357728 3.683183 1.477792 2.268275 0.000000 4.227520 2.936439 5.000422 1.424078 5.354628 2.491353 4.326770 0.000000 3.244859 3.762950 4.764253 1.421932 6.170614 2.521624 4.774078 2.454751 0.000000 5.043124 2.895772 3.744140 5.294619 1.420230 4.215573 2.507653 5.293203 6.638699 0.000000 4.658484 3.796429 2.887704 6.194598 1.420986 4.784854 2.517598 6.710845 7.278376 2.455864 0.000000 5.379650 4.344078 6.342040 2.455439 6.754077 3.786169 5.730254 1.408289 2.826427 6.616036 8.117358 0.000000 4.650786 4.940745 6.159458 2.456433 7.417592 3.807914 6.075800 2.829369 1.409220 7.733652 8.592751 2.449299 0.000000 6.363263 4.306731 4.913375 6.690561 2.452808 5.625417 3.802331 6.600022 8.045355 1.410963 2.829690 7.874257 9.118383 0.000000 6.061683 4.953694 4.296328 7.419301 2.451098 6.060545 3.806727 7.778360 8.577360 2.827954 1.408984 9.166813 9.853608 2.448918 0.000000 5.556953 5.177976 6.838243 2.838635 7.672156 4.303941 6.480438 2.449182 2.447672 7.728354 8.965408 1.415792 1.415186 9.047802 10.120249 0.000000 6.797596 5.163474 5.138836 7.637044 2.834361 6.416726 4.312131 7.736123 8.918818 2.449460 2.450427 9.065453 10.092549 1.414473 1.416388 10.162273 0.000000 4.529494 2.586325 4.905577 2.171071 4.751548 2.678792 3.974193 1.094194 3.438441 4.457331 6.158683 2.186371 3.923381 5.690566 7.097223 3.448663 6.904213 0.000000 2.779918 4.085762 4.502133 2.188752 6.288818 2.757935 4.824026 3.452456 1.097303 6.970938 7.237183 3.923710 2.171304 8.379194 8.599289 3.438802 9.108423 4.346949 0.000000 5.012881 2.513479 4.053401 4.657818 2.170256 3.816267 2.701124 4.428255 6.059193 1.094124 3.439964 5.687085 7.030369 2.187516 3.921919 6.877359 3.448052 3.503052 6.542403 0.000000 4.309345 4.119325 2.535184 6.321785 2.173038 4.860716 2.720073 7.046831 7.242452 3.441359 1.094546 8.449659 8.614440 3.924121 2.184947 9.152430 3.448722 6.645098 7.036449 4.332725 0.000000 6.354187 4.999866 7.163478 3.446704 7.269529 4.661120 6.405609 2.171252 3.921742 6.925473 8.672083 1.095315 3.442052 8.078201 9.612178 2.180134 9.354954 2.519977 5.019022 5.912220 9.112925 0.000000 5.232667 5.900746 6.873250 3.447026 8.337590 4.691179 6.946515 3.924480 2.172470 8.741341 9.448728 3.442600 1.095112 10.137202 10.749512 2.180437 11.064203 5.018477 2.494591 8.078598 9.381193 4.348230 0.000000 7.215416 4.944246 5.878570 7.178573 3.444293 6.271272 4.679673 6.876248 8.577363 2.173869 3.925301 8.049281 9.541532 1.095611 3.442742 9.312811 2.180004 5.876174 9.022696 2.520828 5.019720 8.105412 10.595959 0.000000 6.739951 5.924265 4.947607 8.355338 3.442835 6.955253 4.687088 8.797039 9.449889 3.923533 2.171842 10.194469 10.762862 3.441985 1.095580 11.102233 2.181033 8.153968 9.384651 5.017486 2.516943 10.672727 11.619702 4.348672 0.000000 6.618460 6.251737 7.931431 3.934080 8.737288 5.399365 7.568223 3.441180 3.439619 8.733378 10.044906 2.182269 2.180640 10.024671 11.180955 1.095445 11.177273 4.356151 4.341329 7.841680 10.246006 2.512928 2.512119 10.228723 12.173652 0.000000 7.887381 6.233515 6.211231 8.695861 3.930154 7.500193 5.407924 8.730066 9.994393 3.442204 3.442314 10.031678 11.148109 2.181148 2.182475 11.169433 1.095793 7.853831 10.200780 4.356097 4.355288 10.258483 12.131804 2.512844 2.513098 12.166927 0.000000 C14H10N2S 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 0 228.2281999999999 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0767713 0.2039142 0.1714469 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= 8001 NPrTT= 40856 LenC2= 6935 LenP2D= 22643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.78140612318 -1045.65639404157 0.125012081618 -1045.95812071431 -0.301726672739 -1045.92367256553 0.034448148773 -1046.05898449348 -0.135311927949 -1046.08869534777 -0.029710854289 -1046.09348279818 -0.004787450415 -1046.09378298194 -0.000300183752 -1046.09392634249 -0.000143360553 -1046.09393343972 -0.000007097231 -1046.09409432502 -0.000160885304 -1046.09409370017 0.000000624856 -1046.09409465771 -0.000000957541 -1046.09409468620 -0.000000028492 -1046.09409476634 -0.000000080140 -1046.09409477157 -0.000000005226 -1046.09409477196 -0.000000000393 -1046.09409477201 -0.000000000047 -1046.09409477201 -0.000000000001 -1046.09409477 19 1.041724003192e+03 -4.701273580426e+03 1.488451391835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022985. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 7.69D+02 1.62D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.58D+02 3.33D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.39D+00 2.88D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 1.38D-03 4.56D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 5.16D-07 6.84D-05. 18 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 4.84D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 4.21D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.534 0.158 195.397 -0.042 0.121 66.896 570.702 -5.214 492.286 -0.126 0.278 100.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431.700S 2017-09-11T11:21:45.000+02:00 -88.14292 -14.03384 -14.02242 -9.98944 -9.98186 -9.94525 -9.93044 -9.92754 -9.92627 -9.92585 -9.92479 -9.92447 -9.91169 -9.90989 -9.90948 -9.90907 -9.90784 -7.74304 -5.76569 -5.76049 -5.75420 -0.93116 -0.81649 -0.79466 -0.78245 -0.73537 -0.70133 -0.69531 -0.67797 -0.66786 -0.59972 -0.58053 -0.56160 -0.54974 -0.52783 -0.50584 -0.47456 -0.46723 -0.43765 -0.42862 -0.41035 -0.40411 -0.39957 -0.39803 -0.39233 -0.38566 -0.37512 -0.35603 -0.35131 -0.33005 -0.32825 -0.32048 -0.31131 -0.30290 -0.28893 -0.27040 -0.27009 -0.24616 -0.23667 -0.23526 -0.22925 -0.21126 -0.10929 -0.07115 -0.05525 -0.05091 -0.03922 -0.01602 0.01999 0.02129 0.08805 0.09210 0.10222 0.11187 0.11672 0.12347 0.13032 0.13396 0.14017 0.14567 0.16342 0.16675 0.16999 0.18839 0.19900 0.21005 0.21352 0.22736 0.23422 0.24631 0.24948 0.25364 0.26092 0.26558 0.26741 0.27583 0.28830 0.30510 0.31302 0.31781 0.31929 0.33128 0.33811 0.33878 0.35107 0.35380 0.36138 0.36257 0.36867 0.37150 0.37549 0.38370 0.38514 0.38836 0.39292 0.39954 0.40621 0.41241 0.41662 0.42012 0.42797 0.43183 0.44074 0.46399 0.46781 0.48249 0.48768 0.49854 0.50394 0.52409 0.54305 0.54423 0.55744 0.58129 0.59783 0.60108 0.60472 0.60899 0.62454 0.62896 0.64171 0.64936 0.66156 0.67060 0.68727 0.71270 0.71700 0.74353 0.77647 0.81769 0.85093 0.88190 0.89945 0.91308 0.93320 0.95136 0.95801 0.97932 0.99340 1.00389 1.02118 1.03426 1.05296 1.10957 1.12669 1.14968 1.17424 1.17777 1.19477 1.25486 1.27696 1.30865 1.32349 1.39267 1.46568 1.48420 1.49822 5.06083 5.10740 5.19109 7.39135 22.26471 22.37906 22.48949 22.50281 22.53771 22.55499 22.58531 22.60028 22.66135 22.66703 22.68170 22.68536 22.75656 22.77466 31.48432 31.55718 191.64164 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 S N N C C C C C C C C C C C C C C H H H H H H H H H H 0.366020 -0.058400 -0.424186 0.521787 0.299164 -0.409567 0.084758 -0.374410 -0.356427 -0.369825 -0.335391 -0.221419 -0.232510 -0.228444 -0.229283 -0.231591 -0.232187 0.273122 0.230486 0.265502 0.270653 0.234613 0.233909 0.228256 0.229394 0.235988 0.229987 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 S N N C C C C C C C C C C C C C C 0.366020 -0.058400 -0.424186 0.521787 0.299164 -0.409567 0.084758 -0.101288 -0.125941 -0.104323 -0.064737 0.013195 0.001399 -0.000188 0.000111 0.004396 -0.002200 0.00000 -8.91173650e-01 -6.87642429e-01 2.01074155e-03 3.20533751e+02 1.58432059e-01 1.95397185e+02 -4.18592141e-02 1.21113557e-01 6.68963739e+01 -9.9568 -1.2511 -0.0012 0.0006 0.0012 6.9816 29.1251 38.3800 68.4170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0824 38.3777 68.4170 79.7322 116.5251 164.3822 242.0589 248.5523 265.0819 302.7862 354.8989 398.2371 404.6630 448.6855 470.5195 483.3398 598.8005 601.4896 611.7677 614.9008 646.5304 657.0023 692.7122 698.3508 703.8165 709.2866 779.9810 788.4460 853.4560 855.2290 864.3919 924.9030 938.5061 948.1384 986.4510 988.5348 989.6395 994.9650 1005.5137 1006.2721 1020.8764 1026.3936 1069.1217 1081.2995 1093.9446 1172.7630 1175.3339 1183.3905 1190.9286 1227.2913 1259.9049 1320.4649 1322.0758 1382.5469 1384.3292 1394.1210 1435.8819 1442.1947 1462.2150 1493.1533 1520.5172 1583.7011 1588.8465 1610.5053 1614.7554 3121.4052 3127.5910 3135.1041 3139.9506 3149.0945 3154.0082 3163.4758 3165.3375 3172.8526 3174.0952 3.7101 4.4418 5.4191 7.3386 5.5819 5.6707 5.5528 6.5731 7.4029 8.6277 7.3222 2.8065 2.8490 4.3305 8.9482 3.5716 5.2362 10.2342 6.9000 6.6451 10.3597 7.0281 1.8014 4.4280 1.8150 9.1768 1.8401 2.0705 1.2545 8.8613 1.2457 8.3888 1.4310 1.4256 1.3838 6.2455 6.2426 1.3798 1.3323 1.3302 2.7112 2.1286 2.3508 1.6547 1.9207 1.0549 1.0573 1.1152 1.1189 4.1535 5.4088 1.3689 1.3737 7.0761 7.9953 4.8198 2.3734 2.3785 2.6134 2.9243 5.8636 6.0256 6.3971 5.9974 6.1074 1.0885 1.0852 1.0870 1.0891 1.0922 1.0938 1.0964 1.0958 1.0998 1.1000 0.0018 0.0039 0.0149 0.0275 0.0447 0.0903 0.1917 0.2393 0.3065 0.4660 0.5434 0.2622 0.2749 0.5137 1.1672 0.4916 1.1062 2.1815 1.5215 1.4803 2.5514 1.7874 0.5093 1.2723 0.5297 2.7201 0.6596 0.7584 0.5384 3.8187 0.5484 4.2281 0.7426 0.7551 0.7934 3.5959 3.6022 0.8048 0.7936 0.7936 1.6648 1.3212 1.5831 1.1399 1.3543 0.8548 0.8605 0.9202 0.9350 3.6860 5.0586 1.4063 1.4147 7.9690 9.0274 5.5192 2.8830 2.9148 3.2921 3.8414 7.9873 8.9042 9.5147 9.1650 9.3826 6.2486 6.2543 6.2949 6.3268 6.3814 6.4108 6.4644 6.4690 6.5233 6.5295 0.0036 0.4270 0.5287 1.1711 0.3680 1.3350 0.0356 0.5822 2.1225 0.6388 2.8053 0.0000 0.0156 2.3284 1.5286 7.1157 0.5993 3.6012 3.7778 0.8106 10.6575 13.8019 54.4851 2.3390 92.5753 11.6860 26.9716 59.5869 0.1535 3.4307 0.0005 36.2717 3.6945 7.1758 0.3352 1.2791 0.0123 0.0033 0.0012 1.0750 21.2192 7.8406 31.2990 0.2561 13.9752 0.1103 0.8585 24.0872 5.2470 30.1083 23.7540 2.6940 16.1924 37.9309 11.1573 102.8375 28.8617 12.5360 99.0087 4.7248 54.9309 0.7080 1.6053 5.0958 0.9430 7.5278 0.0164 0.6904 13.9503 16.7151 25.6480 19.5854 12.3625 20.1225 16.9379 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 0.21 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 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