Gaussian 09 GINC-KIMIK2035 CBGUSER 000252882 EM64L-G09RevD.01 15-Feb-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 256.23829999999987 0 1 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8275.inp" -scrdir="/scratch/" chk=000252882.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 31.9720718 15.9949146 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 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 0 0 2 2 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 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 1 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 7 5 8 12 7 8 9 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 29 19 30 31 1.6592 1.2094 1.4181 1.399 1.4882 1.4475 1.3983 1.4691 1.4129 1.416 1.4708 1.412 1.4016 1.4016 1.3872 1.0914 1.3865 1.0963 1.1085 1.1028 1.1084 1.4077 1.0924 1.0888 1.3976 1.0883 1.3976 1.0883 1.3991 1.0893 1.3991 1.0893 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 8 7 7 8 3 3 6 5 5 7 2 2 4 1 1 3 4 4 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 12 12 8 9 9 6 10 10 7 11 11 4 6 6 3 4 4 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 122.1218 120.9537 116.9245 124.1762 118.5571 117.2667 118.7472 121.8082 119.4446 122.2332 119.6091 118.1577 119.3667 126.4268 114.2065 121.0386 120.4464 118.515 119.0197 119.0189 121.9438 119.831 119.9967 120.1723 120.5296 118.4008 121.0696 110.4821 111.4233 110.4893 108.3498 107.625 108.3528 120.9062 119.7051 119.3887 119.6795 120.4695 119.851 118.5208 120.8146 120.6635 118.5208 120.8156 120.6624 120.3836 119.6158 120.0006 120.3834 119.6142 120.0023 120.2474 119.8754 119.8772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 5 5 12 12 5 5 5 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 4 4 16 16 4 4 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 29 29 16 16 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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= 10153 NPrTT= 51794 LenC2= 9075 LenP2D= 29545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.93D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00778 0.01109 0.01138 0.01216 0.01331 0.01571 0.01670 0.01693 0.01709 0.01710 0.01807 0.02018 0.02036 0.02075 0.02086 0.02091 0.02097 0.02101 0.02105 0.02107 0.02112 0.02113 0.02119 0.02137 0.02184 0.07212 0.07411 0.14871 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16030 0.16277 0.21690 0.22000 0.22005 0.22313 0.22668 0.23548 0.24582 0.24976 0.25000 0.25000 0.25000 0.25165 0.26007 0.32713 0.32767 0.32790 0.33103 0.33945 0.34098 0.34535 0.34556 0.34887 0.34890 0.34904 0.34954 0.34980 0.35009 0.35041 0.35863 0.36986 0.40124 0.40789 0.41550 0.41629 0.41747 0.42938 0.43160 0.44001 0.45426 0.45467 0.45760 0.45833 0.46420 0.46675 0.48355 0.61494 0.82625 RFO step: Lambda=-2.45770720D-05 EMin= 5.25422308D-03 1 2 3 0.00186146 0.00000269 0.00000000 0.00000137 0.00000041 0.00000041 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 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 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 3.24473 2.38421 2.68398 2.66042 2.80194 2.70859 2.66557 2.76746 2.69761 2.69430 2.78851 2.67810 2.66350 2.66344 2.65944 2.06206 2.65211 2.06856 2.08246 2.06866 2.08247 2.68004 2.07038 2.06769 2.66819 2.06940 2.66812 2.06937 2.67365 2.07033 2.67368 2.07034 2.07090 2.14570 2.12107 2.01641 2.19354 2.01964 2.07000 2.07670 2.14717 2.05932 2.11406 2.10851 2.06062 2.11083 2.17116 2.00120 2.13000 2.11801 2.03518 2.08411 2.08350 2.11474 2.10247 2.12318 2.05754 2.10780 2.04455 2.13083 1.91569 1.92549 1.91578 1.91549 1.87498 1.91576 2.11656 2.07286 2.09376 2.07171 2.10791 2.10356 2.08239 2.09064 2.11015 2.08236 2.09085 2.10997 2.09635 2.08953 2.09730 2.09642 2.08961 2.09716 2.09404 2.09456 2.09458 -0.00002 -3.14155 -3.14095 0.00070 -3.14137 0.00019 -0.00041 3.14115 2.11487 0.00198 -2.11130 -1.02610 -3.13900 1.03090 -3.14142 -0.00017 -0.00035 3.14090 3.14148 -0.00009 0.00042 -3.14114 1.55265 -1.54559 -1.58943 1.59552 -0.00026 3.14138 3.14128 -0.00027 -3.14141 0.00038 0.00023 -3.14116 3.14157 0.00034 -0.00006 -3.14130 0.00013 -3.14148 -3.14142 0.00015 -3.10997 0.03773 -0.01253 3.13518 3.10996 -0.03706 0.01251 -3.13452 -0.00006 3.14147 3.14134 -0.00032 0.00005 -3.14157 -3.14152 0.00005 -0.00008 3.14154 3.14157 0.00001 0.00448 -3.13845 3.13989 -0.00305 -0.00444 3.13867 -3.14054 0.00257 0.00336 -3.14158 -3.13688 0.00136 -0.00339 3.14156 3.13669 -0.00155 -0.00103 -0.00040 -0.00023 -0.00085 0.00018 -0.00088 0.00044 0.00026 -0.00026 -0.00051 -0.00044 -0.00037 -0.00021 -0.00022 -0.00007 -0.00008 -0.00030 0.00008 0.00014 0.00032 0.00015 -0.00063 -0.00005 -0.00013 -0.00033 -0.00021 -0.00032 -0.00021 -0.00041 -0.00019 -0.00042 -0.00019 -0.00017 0.00009 -0.00058 0.00049 -0.00060 0.00054 0.00006 -0.00011 -0.00008 0.00019 -0.00018 -0.00014 0.00031 0.00017 -0.00073 0.00056 -0.00051 0.00028 0.00023 -0.00008 -0.00008 0.00016 -0.00012 -0.00007 0.00019 -0.00003 0.00003 0.00001 -0.00006 -0.00010 -0.00003 0.00006 0.00007 0.00006 -0.00004 0.00007 -0.00002 0.00015 -0.00009 -0.00006 -0.00018 0.00015 0.00003 -0.00018 0.00015 0.00003 0.00009 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 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 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00015 0.00004 -0.00024 0.00008 -0.00026 -0.00007 0.00001 0.00006 -0.00001 -0.00003 -0.00007 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00008 0.00002 -0.00008 0.00000 -0.00002 -0.00007 0.00000 -0.00007 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00046 -0.00045 -0.00015 0.00011 0.00004 -0.00009 0.00020 -0.00011 -0.00007 0.00007 0.00000 -0.00007 -0.00009 0.00016 -0.00031 0.00015 0.00016 0.00000 0.00000 -0.00001 0.00003 0.00018 -0.00021 0.00000 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0.00034 -0.00009 -0.00025 -0.00003 0.00002 0.00002 0.00044 0.00055 0.00034 0.00046 -0.00047 -0.00012 -0.00038 -0.00004 0.00110 0.00123 0.00120 0.00101 0.00114 0.00111 -0.00041 0.00091 -0.00036 0.00096 -0.00025 -0.00060 -0.00031 -0.00065 0.00109 0.00164 0.00115 0.00169 -0.00008 0.00003 -0.00019 -0.00008 -0.00001 0.00014 0.00010 0.00025 0.00083 -0.00054 0.00072 -0.00064 -0.00002 -0.00002 0.00008 0.00009 -0.00125 -0.00018 -0.00183 -0.00076 0.00127 0.00026 0.00185 0.00084 -0.00003 0.00002 -0.00017 -0.00013 0.00010 0.00003 0.00009 0.00002 -0.00008 0.00000 -0.00012 -0.00005 0.00075 0.00094 -0.00033 -0.00014 -0.00079 -0.00094 0.00023 0.00009 0.00027 -0.00009 0.00008 -0.00029 -0.00025 0.00011 -0.00010 0.00026 3.24262 2.38448 2.68343 2.65826 2.80257 2.70571 2.66652 2.76816 2.69720 2.69311 2.78724 2.67717 2.66308 2.66300 2.65943 2.06183 2.65156 2.06878 2.08288 2.06948 2.08291 2.67855 2.07025 2.06733 2.66747 2.06884 2.66742 2.06883 2.67277 2.06981 2.67278 2.06982 2.07045 2.14612 2.11924 2.01782 2.19104 2.02175 2.07039 2.07613 2.14713 2.05992 2.11308 2.10816 2.06194 2.11153 2.16784 2.00381 2.12766 2.11935 2.03617 2.08377 2.08315 2.11541 2.10202 2.12302 2.05815 2.10760 2.04451 2.13107 1.91517 1.92486 1.91543 1.91597 1.87549 1.91629 2.11644 2.07304 2.09370 2.07223 2.10754 2.10342 2.08172 2.09128 2.11016 2.08169 2.09149 2.10999 2.09669 2.08944 2.09705 2.09675 2.08952 2.09691 2.09400 2.09458 2.09460 0.00042 -3.14100 -3.14061 0.00116 3.14134 0.00006 -0.00079 3.14112 2.11597 0.00321 -2.11010 -1.02510 -3.13785 1.03201 3.14136 0.00074 -0.00071 -3.14133 3.14123 -0.00068 0.00012 3.14139 1.55375 -1.54395 -1.58828 1.59720 -0.00034 3.14141 3.14109 -0.00035 -3.14142 0.00052 0.00034 -3.14091 -3.14078 -0.00020 0.00066 3.14124 0.00011 -3.14150 -3.14134 0.00024 -3.11122 0.03755 -0.01436 3.13441 3.11124 -0.03680 0.01436 -3.13368 -0.00009 3.14148 3.14117 -0.00045 0.00015 -3.14154 -3.14143 0.00006 -0.00016 3.14153 3.14146 -0.00004 0.00523 -3.13751 3.13956 -0.00318 -0.00522 3.13773 -3.14030 0.00265 0.00364 3.14151 -3.13679 0.00108 -0.00364 -3.14151 3.13658 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001033 0.000223 0.007537 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253615e-05 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 1 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 7 5 8 12 7 8 9 6 10 7 11 15 16 13 20 14 21 22 23 24 14 25 26 17 27 18 28 19 29 19 30 31 1.717 1.2617 1.4203 1.4078 1.4827 1.4333 1.4106 1.4645 1.4275 1.4258 1.4756 1.4172 1.4095 1.4094 1.4073 1.0912 1.4034 1.0946 1.102 1.0947 1.102 1.4182 1.0956 1.0942 1.4119 1.0951 1.4119 1.0951 1.4148 1.0956 1.4148 1.0956 1.0959 -DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 8 7 7 8 3 3 6 5 5 7 2 2 4 1 1 3 4 4 15 5 5 13 6 6 14 3 3 3 22 22 23 10 10 14 11 11 13 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 12 12 8 9 9 6 10 10 7 11 11 4 6 6 3 4 4 15 16 16 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 122.9396 121.5286 115.5318 125.6808 115.7167 118.6025 118.9859 123.0236 117.9905 121.1265 120.8088 118.0646 120.9416 124.3984 114.6601 122.04 121.353 116.6071 119.4106 119.3757 121.1659 120.4626 121.6491 117.8883 120.7679 117.1443 122.0878 109.7609 110.3222 109.766 109.7494 107.4285 109.7649 121.27 118.7664 119.9636 118.7002 120.7745 120.5253 119.3119 119.7847 120.9024 119.3104 119.7967 120.8922 120.1122 119.7213 120.1664 120.1159 119.7259 120.1582 119.9796 120.0094 120.0107 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 8 8 12 12 5 5 12 12 5 5 5 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 3 3 10 10 3 3 6 6 5 5 11 11 5 5 7 7 4 4 16 16 4 4 15 15 5 5 20 20 6 6 21 21 10 10 25 25 9 9 27 27 9 9 28 28 15 15 29 29 16 16 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 8 8 8 8 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 6 10 1 4 1 4 22 23 24 22 23 24 2 6 2 6 1 3 1 3 15 16 15 16 7 11 7 11 13 20 13 20 2 4 2 4 14 21 14 21 17 27 17 27 18 28 18 28 14 25 14 25 13 26 13 26 11 26 11 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -0.0009 -179.9977 -179.9631 0.0402 180.0125 0.0106 -0.0233 179.9749 121.1733 0.1135 -120.9688 -58.7915 -179.8513 59.0664 180.0101 -0.0097 -0.0201 -180.0398 179.9933 -0.0049 0.0242 180.0261 88.9604 -88.5557 -91.0675 91.4163 -0.015 179.9877 179.982 -0.0154 -179.9898 0.0217 0.0134 -179.9751 -180.001 0.0195 -0.0036 180.0169 0.0074 -179.9938 -179.99 0.0088 -178.1883 2.162 -0.7179 179.6323 178.1878 -2.1234 0.7165 -179.5946 -0.0036 179.9928 179.9854 -0.0182 0.0028 -179.9987 -179.9959 0.0026 -0.0048 179.9967 179.9989 0.0004 0.2569 -179.8202 179.9026 -0.1745 -0.2541 179.8324 -179.9394 0.1471 0.1928 180.0006 -179.7298 0.078 -0.1942 -180.002 179.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23829999999987 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950577 0.000000 2.665313 4.086569 0.000000 2.657006 2.296672 2.404207 0.000000 3.991218 3.655127 1.418114 2.820703 0.000000 4.501269 2.395473 2.436147 2.450376 1.412943 0.000000 4.027661 1.209372 2.879461 1.447480 2.525182 1.470809 0.000000 1.659224 3.588068 1.398983 1.398319 2.465356 2.842045 2.514848 0.000000 2.914797 2.752993 3.732306 1.469082 4.289303 3.808493 2.507280 2.448618 0.000000 5.139523 4.836329 2.476509 4.236740 1.416046 2.443093 3.809116 3.763246 5.705326 0.000000 5.913310 2.868188 3.728895 3.746528 2.441683 1.412050 2.473317 4.254088 4.976588 2.806715 0.000000 2.929903 5.572748 1.488166 3.747073 2.529154 3.810861 4.366889 2.461146 4.907644 2.930817 4.970727 0.000000 6.385678 5.061846 3.734103 5.068702 2.425623 2.800788 4.270864 4.890966 6.512724 1.387162 2.415911 4.317935 0.000000 6.721380 4.253323 4.232435 4.880436 2.814670 2.430067 3.755479 5.097558 6.214488 2.431395 1.386474 5.177030 1.407674 0.000000 3.495617 3.394842 4.550997 2.473917 5.118281 4.621621 3.338119 3.297556 1.401562 6.501956 5.710493 5.638415 7.285585 6.953350 0.000000 3.492541 3.397865 4.549745 2.473910 5.118264 4.622784 3.339835 3.295963 1.401564 6.501953 5.712363 5.636408 7.286300 6.954864 2.451002 0.000000 4.428988 4.411261 5.866293 3.748243 6.481466 5.937403 4.575114 4.545930 2.405861 7.876921 6.968097 6.882841 8.648726 8.256429 1.397580 2.810693 0.000000 4.426572 4.413588 5.865333 3.748246 6.481461 5.938314 4.576370 4.544785 2.405869 7.876926 6.969633 6.881209 8.649334 8.257708 2.810697 1.397587 2.426259 0.000000 4.826852 4.840206 6.422177 4.243391 7.063835 6.495279 5.081428 5.054397 2.774533 8.479859 7.517825 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0.51725 0.92877 0.76551 0.93219 0.05531 0.21665 0.15595 1.17437 0.81402 0.75698 0.51713 0.92929 0.76573 0.93142 0.05735 0.21770 0.15275 1.17438 0.81413 0.75642 0.51390 0.92037 0.76142 0.94018 0.01161 0.23741 0.08448 1.17438 0.81413 0.75643 0.51389 0.92005 0.76129 0.94065 0.00894 0.23613 0.08837 1.17439 0.81414 0.75661 0.52377 0.94380 0.75817 0.91676 0.14278 0.23702 -0.02874 0.51736 0.26199 0.50914 0.21727 0.50328 0.22679 0.51586 0.26990 0.50331 0.22676 0.51647 0.24618 0.51738 0.24104 0.51629 0.23606 0.51628 0.23601 0.51858 0.25121 0.51858 0.25119 0.51893 0.24919 3.9094 0.7999 0.0452 3.9907 -91.3989 -123.9347 -112.8413 6.0768 0.4203 -0.2194 17.9928 -14.5431 -3.4497 6.0768 0.4203 -0.2194 29.2543 -55.7834 -12.9078 64.7547 -32.7986 -3.1957 -26.4797 -20.1022 -3.9260 2.3748 -4509.5391 -1779.6249 -352.2317 112.2332 -7.8679 80.0421 -17.0160 -16.1129 -19.4428 -1143.0083 -935.6561 -372.4599 -6.0528 -3.3564 43.4235 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 0 256.23829999999987 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071368 0.000000 2.737705 4.139228 0.000000 2.730980 2.346453 2.398013 0.000000 4.069846 3.699274 1.420303 2.812729 0.000000 4.595376 2.423389 2.453586 2.448837 1.427513 0.000000 4.096252 1.261670 2.878650 1.433325 2.528444 1.475618 0.000000 1.717037 3.660760 1.407835 1.410559 2.484712 2.878370 2.530334 0.000000 3.010458 2.727839 3.740855 1.464477 4.277156 3.779477 2.453728 2.472292 0.000000 5.236570 4.867890 2.501450 4.238169 1.425762 2.445613 3.812836 3.798455 5.702450 0.000000 6.012497 2.862808 3.758254 3.745446 2.473569 1.417190 2.480643 4.295526 4.933160 2.822819 0.000000 2.960147 5.619513 1.482720 3.732362 2.533413 3.827538 4.360068 2.445377 4.917436 2.973457 5.006487 0.000000 6.501153 5.082682 3.777023 5.080499 2.459230 2.809605 4.284530 4.943764 6.505903 1.407314 2.427475 4.380546 0.000000 6.846769 4.265926 4.285929 4.900956 2.866343 2.452141 3.780928 5.162150 6.199676 2.462492 1.403437 5.243377 1.418215 0.000000 3.597857 3.354182 4.576689 2.481638 5.118916 4.598643 3.292117 3.334290 1.409465 6.511410 5.665665 5.669518 7.285542 6.938406 0.000000 3.603657 3.348053 4.577723 2.481168 5.117577 4.595155 3.288211 3.336564 1.409431 6.509930 5.660657 5.671746 7.282546 6.933873 2.455449 0.000000 4.551045 4.352288 5.915443 3.772879 6.497425 5.919935 4.535345 4.603917 2.434898 7.901246 6.917259 6.944526 8.654623 8.236932 1.411945 2.830260 0.000000 4.555596 4.347516 5.916200 3.772516 6.496325 5.917178 4.532459 4.605518 2.434818 7.899982 6.913112 6.946307 8.652057 8.233070 2.830193 1.411908 2.450324 0.000000 4.961495 4.773723 6.483373 4.275851 7.087836 6.480920 5.043898 5.123636 2.811793 8.512452 7.464949 7.502757 9.264223 8.815007 2.449445 2.449472 1.414834 1.414849 0.000000 5.373922 5.849737 2.784718 4.913405 2.203678 3.451589 4.723070 4.188275 6.361765 1.091196 3.913069 2.668689 2.146589 3.432331 7.157622 7.157338 8.546559 8.546279 9.163640 0.000000 6.576630 2.490793 4.602923 4.048916 3.442541 2.149920 2.631355 4.888007 4.992086 3.916498 1.094632 5.945954 3.438378 2.190896 5.639323 5.633077 6.764902 6.759651 7.262387 5.007163 0.000000 2.815292 6.056025 2.125489 4.044512 3.254332 4.451493 4.828035 2.717711 5.071118 3.733790 5.664073 1.101992 5.111513 5.950646 5.954911 5.580262 7.122060 6.812540 7.497233 3.397307 6.561532 0.000000 4.053785 6.132880 2.127020 4.522446 2.612110 4.033531 4.881256 3.372708 5.821008 2.477367 4.984598 1.094688 3.833014 4.920987 6.584152 6.584639 7.905002 7.905371 8.489778 1.830560 6.017152 1.796660 0.000000 2.819088 6.056852 2.125555 4.046207 3.253211 4.451070 4.828695 2.719781 5.073790 3.731299 5.663178 1.101994 5.109071 5.948913 5.579649 5.961152 6.813090 7.128215 7.500875 3.393883 6.561029 1.776579 1.796832 0.000000 7.394544 6.158430 4.657370 6.146689 3.443096 3.905141 5.380130 5.911821 7.583269 2.159831 3.423379 5.013195 1.095600 2.182604 8.353193 8.350323 9.730942 9.728436 10.351917 2.444970 4.355226 5.722391 4.272382 5.719490 0.000000 7.924885 4.930661 5.380087 5.877064 3.960495 3.447161 4.656703 6.230278 7.107493 3.452080 2.176755 6.312899 2.187440 1.094172 7.804966 7.799710 9.058266 9.053694 9.623935 4.327043 2.544802 7.014199 5.929291 7.012384 2.521173 0.000000 3.760571 3.536924 4.434220 2.692638 4.913998 4.465272 3.358791 3.377464 2.172372 6.224872 5.492310 5.481308 6.980499 6.681181 1.095077 3.442058 2.186540 3.925178 3.447544 6.846094 5.530148 5.945705 6.328221 5.260724 8.012352 7.540162 0.000000 3.770962 3.526388 4.436492 2.692079 4.911756 4.458963 3.351986 3.381862 2.172459 6.222352 5.483096 5.485868 6.975074 6.672830 3.442132 1.095063 3.925234 2.186387 3.447481 6.845866 5.518681 5.265406 6.329559 5.954623 8.007179 7.530453 4.336821 0.000000 5.292426 5.119963 6.687051 4.653269 7.259586 6.686898 5.350511 5.421008 3.427987 8.629422 7.631116 7.664063 9.361281 8.930925 2.174329 3.925829 1.095572 3.444170 2.181714 9.261068 7.447149 7.912418 8.613115 7.411413 10.421947 9.722133 2.517546 5.020788 0.000000 5.299542 5.112753 6.688377 4.652837 7.257949 6.682635 5.346216 5.423559 3.427948 8.627483 7.624486 7.667094 9.357160 8.924658 3.925764 2.174348 3.444115 1.095576 2.181642 9.260744 7.438690 7.412833 8.613878 7.920421 10.417888 9.714613 5.020736 2.517411 4.351194 0.000000 5.911767 5.749999 7.565720 5.371694 8.183520 7.556010 6.107195 6.194999 3.907663 9.607964 8.500165 8.548568 10.347364 9.864218 3.441838 3.441856 2.180277 2.180304 1.095871 10.256979 8.239104 8.506587 9.551655 8.510432 11.436965 10.645552 4.354421 4.354317 2.513467 2.513368 0.000000 0.6653432 0.2484791 0.1937913 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= 218 218 218 218 218 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 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= 10153 NPrTT= 51794 LenC2= 9064 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.19884170681 -1159.47564809873 0.723193608085 -1160.09552012490 -0.619872026170 -1160.44130648085 -0.345786355952 -1160.49549540589 -0.054188925040 -1160.52002962354 -0.024534217650 -1160.52194297872 -0.001913355178 -1160.52243648019 -0.000493501470 -1160.52253111567 -0.000094635487 -1160.52254086579 -0.000009750118 -1160.52254382489 -0.000002959103 -1160.52261856979 -0.000074744892 -1160.52261862072 -0.000000050937 -1160.52261883368 -0.000000212960 -1160.52261926534 -0.000000431657 -1160.52261928084 -0.000000015497 -1160.52261928143 -0.000000000587 -1160.52261928173 -0.000000000304 -1160.52261928176 -0.000000000030 -1160.52261928176 0.000000000001 -1160.52261928 20 1.156370867004e+03 -5.671150141623e+03 1.879060726684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53808256e+00 3.14691761e-01 1.77933690e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 7 7 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 -0.023634578 0.033949989 0.000678377 -0.026667178 -0.069639197 -0.001861458 0.010411961 -0.000967847 0.000098146 0.008352292 -0.003774256 -0.000044642 -0.005977406 0.011739486 0.000249042 0.001187711 -0.006997714 -0.000172045 0.012875723 0.065129441 0.001649958 0.011759814 -0.008977212 -0.000174770 0.016125503 -0.002774202 0.000073025 -0.003327879 0.011176552 0.000244018 -0.010201660 -0.007336859 -0.000253952 0.000219181 0.004883886 0.000085722 0.012268632 -0.003894745 0.000000935 0.010718869 -0.006673353 -0.000084817 0.004291925 -0.000871752 0.000798489 0.004332430 -0.000830382 -0.000791572 -0.004720996 -0.000739456 0.009517018 -0.004513464 -0.000234036 -0.009620328 -0.009942090 -0.000826122 -0.000072277 0.003001960 -0.003179770 -0.000061851 -0.001278151 0.001634024 0.000034030 -0.000759994 -0.002955702 0.003223196 -0.005413175 -0.002409863 -0.000112337 -0.000739188 -0.002788621 -0.003339008 0.001921375 0.001030055 0.000036375 0.002167023 -0.003097896 -0.000058112 0.003298156 0.000276514 0.002636192 0.003314204 0.000376106 -0.002581836 -0.002198039 -0.000415259 0.003576453 -0.002158250 -0.000230950 -0.003622473 -0.004714711 -0.000580859 -0.000049502 0.069639197 0.012185746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.53197958094 -1160.53219202761 -0.000212446668 -1160.53205164016 0.000140387448 -1160.53223142648 -0.000179786324 -1160.53223809240 -0.000006665917 -1160.53244146589 -0.000203373490 -1160.53244169084 -0.000000224956 -1160.53244167740 0.000000013443 -1160.53244206103 -0.000000383624 -1160.53244212570 -0.000000064670 -1160.53244212913 -0.000000003431 -1160.53244212946 -0.000000000336 -1160.53244212952 -0.000000000060 -1160.53244212952 0.000000000003 -1160.53244213 14 1.155653334045e+03 -5.646301545715e+03 1.867021467369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O V V V V V V V V V V V V V 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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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97775 1.00861 1.07048 0.85850 1.80180 1.79572 1.79823 0.21104 0.21220 0.21225 0.73488 0.65460 0.67621 0.68225 0.51054 0.78078 1.13253 0.85913 0.97591 0.86151 1.27118 1.08192 1.01933 0.39246 0.25823 0.37008 1.15917 0.83107 0.82056 0.72466 0.95863 0.96998 1.15193 0.03711 0.06806 0.40584 1.15924 0.83089 0.82048 0.77710 0.97547 0.96282 1.13725 0.16862 0.00781 0.43837 1.17437 0.81387 0.76193 0.34638 0.91170 0.86242 0.80052 -0.10714 -0.11609 0.19509 1.17426 0.81383 0.74716 0.48142 0.90245 0.91371 0.82363 -0.05344 -0.16630 0.24521 1.17450 0.81383 0.78676 0.24536 0.91174 0.83712 0.75151 0.09343 0.08613 0.17394 1.17453 0.81421 0.77383 0.51226 0.84801 0.88276 0.77943 0.17126 0.12601 0.25413 1.17438 0.81397 0.76293 0.34835 0.77622 0.83738 0.95155 -0.15634 0.17923 -0.16202 1.17432 0.81407 0.74798 0.53129 0.89590 0.94321 0.79357 0.06011 0.16347 0.25798 1.17440 0.81398 0.75663 0.56349 0.93033 0.94892 0.72710 0.02031 0.15988 0.21213 1.17424 0.81431 0.73555 0.71349 0.94450 0.77118 0.97734 0.17093 0.08313 0.23224 1.17444 0.81409 0.75910 0.53554 0.94553 0.91453 0.73421 0.13538 -0.03051 0.23456 1.17438 0.81415 0.75226 0.54523 0.92540 0.92753 0.76248 0.03268 0.07873 0.24458 1.17439 0.81404 0.75663 0.52949 0.92117 0.76313 0.92723 0.05289 0.21885 0.14966 1.17439 0.81404 0.75662 0.52952 0.92179 0.76344 0.92635 0.05524 0.22024 0.14591 1.17441 0.81415 0.75606 0.52615 0.91085 0.75990 0.93376 0.01882 0.23893 0.08304 1.17441 0.81415 0.75606 0.52619 0.91047 0.75967 0.93437 0.01605 0.23767 0.08715 1.17443 0.81417 0.75653 0.53614 0.93600 0.75462 0.90867 0.14093 0.23978 -0.02755 0.51702 0.25829 0.50854 0.21304 0.50545 0.22224 0.51844 0.26405 0.50549 0.22231 0.51495 0.25042 0.51439 0.24509 0.51353 0.24549 0.51354 0.24557 0.51545 0.25766 0.51546 0.25766 0.51560 0.25614 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 O N N 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 0.045759 -0.222271 -0.127007 -0.278036 0.356955 0.118072 0.125689 -0.336433 0.474364 -0.381906 -0.307164 -0.616919 -0.216857 -0.257424 -0.307470 -0.307554 -0.216080 -0.216197 -0.233703 0.224688 0.278420 0.272315 0.217508 0.272208 0.234624 0.240521 0.240980 0.240884 0.226883 0.226888 0.228265 0.00000 1.60731369e+00 3.19511460e-01 1.78461448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0854 0.8121 0.0454 4.1656 -90.8111 -124.6201 -113.3067 6.3966 0.4350 -0.1800 18.7682 -15.0408 -3.7274 6.3966 0.4350 -0.1800 33.4289 -65.3935 -13.2373 66.2226 -38.7512 -3.3135 -26.5718 -22.8352 -4.1261 2.3273 -4484.2401 -1875.5747 -356.4162 120.8498 -7.2679 67.7239 -20.0000 -15.6010 -22.1474 -1153.3773 -936.7674 -390.0710 -6.1626 -3.3098 43.1698 0 -1160.5324421 4.154E-9 3.594E-4 13.9537181,-11.1824936,-2.7712245,4.755706,0.3234048,-0.1338467 C01 [X(C15H12N2O1S1)] 1.6073137 0.3195115 0.0178461 @ 0.000819583 -0.000674610 -0.000010079 0.000514452 0.000197294 0.000020958 -0.001347995 -0.000045664 -0.000013739 -0.000095904 -0.001473801 -0.000028862 0.000572613 -0.000011277 0.000013739 -0.000232069 -0.000797270 -0.000015133 -0.000173192 0.001542780 -0.000011010 0.000442671 0.000653800 0.000012151 -0.000853397 0.000098382 0.000003559 -0.000267076 0.000070032 0.000001858 0.000230741 0.000378835 0.000014942 0.000192695 0.000085520 0.000007407 -0.000226065 -0.000550440 -0.000012679 -0.000056333 0.000588461 0.000015829 0.000120028 -0.000044446 0.000186990 0.000136224 -0.000048245 -0.000185801 0.000082838 0.000038905 -0.000331789 0.000065662 0.000024365 0.000334957 0.000160700 0.000038522 -0.000006429 -0.000148013 -0.000015159 0.000008499 -0.000026571 -0.000075796 -0.000000619 -0.000059385 0.000017952 -0.000141993 0.000321152 -0.000080281 -0.000007704 -0.000053061 0.000021176 0.000153403 -0.000048536 -0.000051210 0.000002027 -0.000085963 0.000093932 0.000003094 -0.000153559 -0.000023883 -0.000153494 -0.000151242 -0.000032507 0.000144468 0.000076430 0.000030851 -0.000169739 0.000076885 0.000024034 0.000166817 0.000165686 0.000019749 -0.000001629 256.23829999999987 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252882 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8698.inp" -scrdir="/scratch/" chk=000252882-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 000252882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 31.9720718 15.9949146 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 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 0 0 2 2 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 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| 0.001527 0.000348 0.018063 0.005016 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.618597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.0942953349 222 516 222 70 70 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 0 256.23829999999987 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071368 0.000000 2.737706 4.139228 0.000000 2.730980 2.346453 2.398012 0.000000 4.069846 3.699274 1.420302 2.812729 0.000000 4.595376 2.423390 2.453586 2.448837 1.427514 0.000000 4.096252 1.261670 2.878649 1.433325 2.528444 1.475618 0.000000 1.717038 3.660759 1.407835 1.410558 2.484712 2.878369 2.530334 0.000000 3.010458 2.727839 3.740855 1.464477 4.277156 3.779477 2.453728 2.472291 0.000000 5.236569 4.867890 2.501450 4.238169 1.425761 2.445612 3.812835 3.798454 5.702450 0.000000 6.012497 2.862808 3.758254 3.745445 2.473570 1.417190 2.480642 4.295526 4.933160 2.822820 0.000000 2.960147 5.619514 1.482721 3.732361 2.533413 3.827538 4.360068 2.445377 4.917436 2.973457 5.006488 0.000000 6.501154 5.082682 3.777023 5.080499 2.459230 2.809605 4.284530 4.943764 6.505903 1.407314 2.427476 4.380546 0.000000 6.846769 4.265925 4.285928 4.900955 2.866343 2.452140 3.780928 5.162150 6.199675 2.462492 1.403438 5.243377 1.418215 0.000000 3.597857 3.354181 4.576689 2.481639 5.118916 4.598643 3.292117 3.334290 1.409464 6.511410 5.665664 5.669518 7.285543 6.938405 0.000000 3.603657 3.348053 4.577723 2.481168 5.117577 4.595155 3.288211 3.336563 1.409431 6.509930 5.660657 5.671746 7.282546 6.933872 2.455449 0.000000 4.551045 4.352288 5.915443 3.772879 6.497425 5.919936 4.535345 4.603916 2.434898 7.901245 6.917258 6.944526 8.654623 8.236932 1.411945 2.830261 0.000000 4.555596 4.347516 5.916200 3.772517 6.496326 5.917179 4.532459 4.605518 2.434819 7.899982 6.913112 6.946308 8.652058 8.233070 2.830193 1.411909 2.450325 0.000000 4.961495 4.773722 6.483373 4.275852 7.087836 6.480920 5.043897 5.123636 2.811793 8.512452 7.464948 7.502757 9.264223 8.815006 2.449445 2.449472 1.414834 1.414848 0.000000 5.373922 5.849737 2.784718 4.913405 2.203677 3.451589 4.723069 4.188275 6.361764 1.091196 3.913069 2.668690 2.146589 3.432330 7.157622 7.157337 8.546559 8.546279 9.163639 0.000000 6.576630 2.490793 4.602923 4.048917 3.442541 2.149920 2.631355 4.888007 4.992086 3.916499 1.094632 5.945955 3.438378 2.190895 5.639322 5.633077 6.764903 6.759652 7.262387 5.007163 0.000000 2.815292 6.056025 2.125490 4.044512 3.254333 4.451494 4.828035 2.717711 5.071118 3.733790 5.664074 1.101992 5.111513 5.950646 5.954911 5.580262 7.122060 6.812541 7.497233 3.397308 6.561533 0.000000 4.053786 6.132880 2.127020 4.522446 2.612110 4.033530 4.881256 3.372709 5.821008 2.477366 4.984598 1.094688 3.833014 4.920986 6.584152 6.584639 7.905002 7.905372 8.489778 1.830560 6.017152 1.796661 0.000000 2.819088 6.056853 2.125555 4.046207 3.253211 4.451070 4.828695 2.719782 5.073790 3.731299 5.663179 1.101994 5.109072 5.948913 5.579649 5.961152 6.813089 7.128215 7.500874 3.393884 6.561030 1.776579 1.796833 0.000000 7.394544 6.158430 4.657370 6.146688 3.443096 3.905141 5.380130 5.911821 7.583269 2.159832 3.423380 5.013195 1.095599 2.182604 8.353192 8.350322 9.730942 9.728436 10.351917 2.444970 4.355226 5.722391 4.272382 5.719491 0.000000 7.924885 4.930660 5.380086 5.877064 3.960495 3.447160 4.656703 6.230278 7.107492 3.452080 2.176755 6.312899 2.187440 1.094172 7.804965 7.799709 9.058265 9.053694 9.623934 4.327043 2.544802 7.014199 5.929291 7.012384 2.521173 0.000000 3.760571 3.536924 4.434220 2.692638 4.913998 4.465272 3.358791 3.377464 2.172372 6.224871 5.492310 5.481308 6.980500 6.681180 1.095077 3.442058 2.186540 3.925178 3.447543 6.846094 5.530148 5.945705 6.328221 5.260724 8.012352 7.540161 0.000000 3.770962 3.526388 4.436492 2.692079 4.911756 4.458964 3.351986 3.381862 2.172459 6.222351 5.483096 5.485868 6.975074 6.672830 3.442132 1.095063 3.925234 2.186387 3.447481 6.845865 5.518681 5.265406 6.329559 5.954623 8.007179 7.530453 4.336821 0.000000 5.292426 5.119963 6.687051 4.653270 7.259587 6.686899 5.350511 5.421008 3.427988 8.629422 7.631116 7.664063 9.361282 8.930924 2.174329 3.925830 1.095573 3.444171 2.181715 9.261068 7.447150 7.912418 8.613116 7.411413 10.421947 9.722134 2.517546 5.020788 0.000000 5.299542 5.112753 6.688377 4.652837 7.257949 6.682636 5.346216 5.423559 3.427949 8.627483 7.624486 7.667094 9.357161 8.924658 3.925764 2.174348 3.444115 1.095575 2.181641 9.260744 7.438690 7.412833 8.613878 7.920421 10.417889 9.714613 5.020735 2.517412 4.351194 0.000000 5.911767 5.749999 7.565720 5.371695 8.183521 7.556011 6.107196 6.194999 3.907664 9.607964 8.500165 8.548569 10.347365 9.864218 3.441838 3.441857 2.180277 2.180304 1.095872 10.256979 8.239105 8.506587 9.551656 8.510432 11.436966 10.645552 4.354421 4.354317 2.513467 2.513368 0.000000 C15H12N2OS 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 0 256.23829999999987 AuxInfo=1/0/N:12,19,17,18,14,13,15,16,11,10,9,6,5,7,8,3,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31S1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s4;s5;s6;s3;s10;s11s13;s9;s9;s15;s16;s17s18;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6653432 0.2484791 0.1937913 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= 10153 NPrTT= 51794 LenC2= 9064 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.20286406891 -1159.38224555167 0.820618517237 -1160.07027284508 -0.688027293408 -1160.43049456520 -0.360221720125 -1160.50640095426 -0.075906389057 -1160.52862110373 -0.022220149466 -1160.53151325341 -0.002892149681 -1160.53214627217 -0.000633018762 -1160.53227018070 -0.000123908534 -1160.53228516006 -0.000014979355 -1160.53228978116 -0.000004621103 -1160.53243437409 -0.000144592925 -1160.53243328193 0.000001092159 -1160.53243502495 -0.000001743022 -1160.53243504540 -0.000000020447 -1160.53243510179 -0.000000056392 -1160.53243510903 -0.000000007240 -1160.53243510941 -0.000000000378 -1160.53243510952 -0.000000000115 -1160.53243510950 0.000000000025 -1160.53243511 20 1.155653374070e+03 -5.646301452497e+03 1.867021347983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 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= 1.11D-14 1.04D-09 XBig12= 6.96D+02 1.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 1.89D+02 2.13D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 9.63D-01 9.17D-02. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 6.30D-04 2.95D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 1.31D-07 3.76D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 1.46D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 2.84D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.206 16.190 194.787 -0.020 -0.079 117.511 539.669 48.366 441.008 -0.069 -0.235 227.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.600S 2018-02-15T15:24:37.000+01:00 -88.03948 -18.75108 -14.08325 -14.07164 -10.02362 -10.02070 -9.98824 -9.95180 -9.94449 -9.94106 -9.93578 -9.93452 -9.92841 -9.92563 -9.91034 -9.91031 -9.90865 -9.90848 -9.90821 -7.64149 -5.66549 -5.65804 -5.65169 -0.97299 -0.93374 -0.87559 -0.80417 -0.77656 -0.73065 -0.71739 -0.69222 -0.67893 -0.67251 -0.65540 -0.61667 -0.58060 -0.56114 -0.55335 -0.55323 -0.53551 -0.50311 -0.46897 -0.46735 -0.44346 -0.43874 -0.42169 -0.41782 -0.41617 -0.41443 -0.39064 -0.38548 -0.37716 -0.37510 -0.37236 -0.35123 -0.34819 -0.33670 -0.33286 -0.32863 -0.32211 -0.31747 -0.30854 -0.28041 -0.25059 -0.23234 -0.22776 -0.22710 -0.22449 -0.19900 -0.17865 -0.09327 -0.07634 -0.04289 -0.04119 -0.03727 0.00519 0.04981 0.05922 0.08137 0.08858 0.09233 0.09369 0.09953 0.10874 0.12089 0.12800 0.13110 0.13636 0.13906 0.14645 0.14909 0.15689 0.15873 0.17261 0.18661 0.19292 0.20675 0.20823 0.21511 0.22170 0.23002 0.23945 0.24582 0.24719 0.25756 0.26086 0.26686 0.27286 0.28371 0.29212 0.29690 0.29754 0.31327 0.31737 0.32352 0.32692 0.32968 0.33909 0.34344 0.35171 0.35287 0.35562 0.35953 0.36581 0.36824 0.38113 0.38661 0.39438 0.40157 0.40532 0.41245 0.42353 0.42645 0.43080 0.44031 0.44286 0.45630 0.47033 0.47615 0.48021 0.48089 0.51187 0.51988 0.52825 0.53907 0.54338 0.57467 0.58658 0.60393 0.60729 0.60987 0.61835 0.62471 0.62978 0.64908 0.65466 0.68036 0.68703 0.70526 0.70868 0.72860 0.74241 0.76144 0.80096 0.84231 0.84939 0.85464 0.88396 0.90212 0.91400 0.92113 0.92225 0.94047 0.95396 0.96081 0.97549 0.98707 1.00024 1.04022 1.05577 1.06194 1.06238 1.08929 1.10869 1.13650 1.13684 1.16540 1.18922 1.19651 1.22959 1.26790 1.29129 1.31946 1.32334 1.42909 1.46778 1.49483 1.52098 1.72856 5.15320 5.19989 5.24109 7.45109 22.26295 22.36318 22.41586 22.49125 22.53216 22.54948 22.55786 22.55828 22.60020 22.63437 22.65292 22.66811 22.68131 22.75861 22.77312 31.48588 31.52957 41.56613 191.69863 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 O N N 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 0.045725 -0.222266 -0.126958 -0.277921 0.356883 0.118193 0.125599 -0.336513 0.474321 -0.381862 -0.307237 -0.616892 -0.216842 -0.257419 -0.307424 -0.307594 -0.216096 -0.216190 -0.233710 0.224690 0.278437 0.272312 0.217501 0.272209 0.234625 0.240516 0.240980 0.240895 0.226891 0.226881 0.228266 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 19 S O N N C C C C C C C C C C C C C C C 0.045725 -0.222266 -0.126958 -0.277921 0.356883 0.118193 0.125599 -0.336513 0.474321 -0.157172 -0.028800 0.145130 0.017783 -0.016903 -0.066444 -0.066699 0.010795 0.010691 -0.005443 0.00000 -1.59653217e+00 3.69948131e-01 1.09452890e-03 2.88205635e+02 1.61898316e+01 1.94786535e+02 -2.00949618e-02 -7.86730341e-02 1.17510861e+02 -107.2343 -8.2725 -5.4983 -0.0012 -0.0009 0.0003 10.8035 34.6738 43.3508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -107.2189 34.5909 43.1557 69.3949 77.7830 106.1208 137.7346 193.5338 216.9016 253.7913 276.5560 306.3421 334.2433 365.1096 396.0481 406.9665 408.5513 457.8238 469.8466 493.8506 526.9582 532.3046 603.2030 609.6657 624.9382 649.2054 663.1401 679.0502 695.0090 753.2397 763.6880 773.3835 786.1093 842.5676 852.1274 868.2966 889.0847 922.3298 970.9890 972.2513 989.5030 993.5824 1000.6261 1020.0275 1036.7525 1050.1011 1058.3582 1078.2462 1120.8506 1121.0795 1137.4931 1172.2565 1177.7378 1181.4604 1213.5173 1229.1226 1234.5737 1285.3265 1309.9673 1318.9298 1352.9057 1381.6849 1395.8277 1438.4142 1449.6739 1450.8168 1451.3848 1468.8996 1478.6542 1493.6410 1578.8394 1602.1636 1606.7044 1609.8803 1621.4450 3022.2326 3100.9020 3127.7980 3137.7552 3139.8126 3149.2513 3155.4179 3158.5115 3168.3333 3169.2633 3174.2158 3189.4659 1.2779 5.6126 4.0072 5.7885 4.5485 3.2554 4.0520 4.7562 8.3996 4.6171 6.9494 4.8403 7.9610 11.8385 3.5149 3.8187 3.0781 4.5969 6.4569 3.8717 7.5597 3.9323 6.9108 6.7972 7.9604 5.4448 5.6606 4.1169 1.8924 1.8347 1.9873 2.3333 5.3546 1.2499 4.8118 1.5075 5.1291 1.5640 1.3680 1.3875 6.1603 1.3278 1.3387 2.5174 2.9531 2.5898 4.0995 1.5262 1.8382 1.3261 1.8305 1.0541 1.1738 1.2208 3.0219 3.0108 4.6248 2.0940 1.3142 4.2826 3.3037 9.8854 10.7585 2.2131 1.9884 1.1663 1.0399 2.1262 2.3732 1.4944 7.7421 6.7161 6.6134 7.7917 8.1255 1.0372 1.1014 1.0849 1.0885 1.0871 1.0929 1.0904 1.0974 1.0978 1.1017 1.0985 1.0929 0.0087 0.0040 0.0044 0.0164 0.0162 0.0216 0.0453 0.1050 0.2328 0.1752 0.3132 0.2676 0.5240 0.9298 0.3248 0.3726 0.3027 0.5677 0.8398 0.5563 1.2368 0.6565 1.4815 1.4886 1.8317 1.3521 1.4666 1.1185 0.5386 0.6133 0.6829 0.8223 1.9496 0.5228 2.0586 0.6696 2.3888 0.7839 0.7599 0.7727 3.5537 0.7723 0.7897 1.5432 1.8702 1.6826 2.7055 1.0454 1.3606 0.9819 1.3955 0.8534 0.9593 1.0040 2.6219 2.6799 4.1531 2.0383 1.3287 4.3894 3.5627 11.1189 12.3500 2.6979 2.4620 1.4464 1.2906 2.7029 3.0571 1.9643 11.3706 10.1573 10.0589 11.8979 12.5865 5.5815 6.2401 6.2531 6.3141 6.3142 6.3865 6.3966 6.4501 6.4930 6.5196 6.5213 6.5501 0.0606 3.2685 0.3766 2.5462 0.0630 0.4286 2.1403 1.2765 4.0863 0.4016 3.0246 1.1470 9.5973 6.3709 2.9759 0.2972 0.1412 1.9358 9.1298 9.2177 2.6508 3.6741 13.4200 0.0153 4.1931 13.0970 5.6673 14.4267 40.2228 38.5966 69.9627 13.4349 0.5813 0.0369 12.1573 0.2404 4.8738 3.3275 1.2677 0.0334 3.1120 0.3859 0.3273 10.7082 10.6635 19.5954 6.2595 11.2722 29.0815 1.8613 45.7726 0.0003 5.5442 1.3565 118.3450 61.5527 26.4428 1.2405 0.0294 126.5457 426.7238 2.0559 10.1594 6.7086 98.3079 21.7613 16.4229 28.8718 15.9189 159.0024 5.7243 2.4091 18.0625 221.6648 166.5335 20.8590 8.1465 0.1642 4.8870 7.6675 29.8850 5.8853 22.7950 14.2983 10.9142 10.2825 25.3586 16 8 7 7 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 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.03 0.45 0.10 -0.17 0.00 0.00 0.67 -0.46 -0.10 -0.17 0.00 0.00 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.29 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.03 -0.05 0.12 -0.03 0.05 -0.12 -0.03 -0.06 0.12 -0.12 0.06 -0.12 -0.12 0.00 0.00 -0.16 0.00 0.00 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