Gaussian 09 GINC-KIMIK2019 CBGUSER 000234861 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24499999999983 0 1 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15001.inp" -scrdir="/scratch/" chk=000234861.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 000234861 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 6 9 12 20 7 9 5 9 28 17 7 10 11 12 15 17 13 21 14 22 16 14 23 24 18 25 19 26 27 19 29 30 31 32 33 1.7472 1.8355 1.3635 1.4499 1.4197 1.3132 1.3759 1.3866 1.0269 1.3083 1.4247 1.388 1.4026 1.4235 1.4057 1.4678 1.3983 1.0886 1.3947 1.0889 1.4074 1.4055 1.0886 1.0904 1.3947 1.0909 1.3924 1.0851 1.1026 1.4003 1.0868 1.0903 1.0924 1.0924 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 12 7 5 5 9 4 1 1 7 3 3 6 12 12 15 1 1 3 6 6 13 7 7 14 2 2 8 10 10 14 11 11 13 8 8 18 12 12 19 5 5 8 15 15 19 16 16 18 2 2 2 31 31 32 1 2 3 4 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 9 20 9 9 28 28 17 7 10 10 6 11 11 15 17 17 3 4 4 13 21 21 14 22 22 8 16 16 14 23 23 13 24 24 18 25 25 19 26 26 8 27 27 19 29 29 18 30 30 31 32 33 32 33 33 89.2932 118.7019 111.4849 118.7947 122.609 118.5963 118.0364 109.7011 128.6533 121.6456 115.6666 124.5273 119.8061 117.6558 123.9769 118.3673 113.8541 114.1448 132.0011 117.9706 121.2595 120.7699 118.2763 119.9262 121.7976 114.2497 124.6089 121.1413 120.9136 119.6315 119.4549 121.3878 119.4082 119.2039 121.3887 119.3978 119.2135 119.331 120.7043 119.9647 120.4086 125.1799 114.4115 119.9321 120.0197 120.0482 120.551 119.6706 119.7784 110.5724 110.5741 100.5849 112.4682 111.0223 111.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 20 20 12 12 12 9 9 7 7 9 28 5 5 28 28 4 4 1 1 10 10 1 1 7 7 3 3 6 6 15 15 17 17 12 12 17 17 12 12 15 15 6 6 21 21 7 7 22 22 2 2 8 8 10 10 23 23 8 8 25 25 12 12 26 26 15 15 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 6 6 9 9 12 12 20 20 20 7 7 9 9 5 5 9 9 9 9 17 17 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 7 10 3 4 8 16 31 32 33 6 11 1 4 17 17 1 3 1 3 8 27 3 11 3 11 13 21 13 21 14 22 14 22 2 16 2 16 18 25 18 25 5 27 5 27 14 23 14 23 13 24 13 24 19 26 19 26 11 24 11 24 19 29 19 29 18 30 18 30 16 30 16 30 -0.0002 179.9995 0.0002 -179.9966 179.9941 -0.0064 62.6232 -62.6092 -179.9938 0.0 -179.9998 -0.0001 179.9959 179.9908 0.01 -179.9885 0.0155 -0.0069 179.9971 -179.9889 -0.0086 0.0002 179.9999 -179.9996 0.0002 -179.9999 0.0001 -0.0002 179.9998 179.9997 -0.0001 -0.0001 -179.9999 179.999 -0.0006 -0.0011 179.9993 0.0004 -179.9992 -179.9995 0.0009 0.0136 -179.9688 -179.9866 0.0311 0.0001 -179.9998 -179.9999 0.0001 0.0 -179.9999 179.9998 -0.0002 -179.9992 0.0003 0.0003 179.9998 0.0 179.9999 179.9999 -0.0001 0.0 179.9998 179.9996 -0.0006 0.0001 -179.9996 -179.9994 0.0009 -0.0003 179.9995 179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9332 LenP2D= 29502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.35D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01032 0.01192 0.01354 0.01614 0.01673 0.01710 0.01781 0.01809 0.01836 0.01856 0.01869 0.01878 0.01960 0.01995 0.02056 0.02067 0.02076 0.02081 0.02086 0.02088 0.02116 0.02121 0.02128 0.02148 0.02149 0.02175 0.02185 0.02905 0.09935 0.10656 0.13582 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16070 0.16242 0.17195 0.21906 0.22002 0.22012 0.22556 0.22621 0.22714 0.24154 0.24486 0.24704 0.24830 0.25000 0.25000 0.25075 0.27396 0.29130 0.32852 0.33412 0.33497 0.34503 0.34541 0.34700 0.34769 0.34801 0.34935 0.34968 0.34984 0.35208 0.35609 0.36984 0.37389 0.38835 0.41040 0.41734 0.42053 0.42703 0.43273 0.43612 0.44808 0.45186 0.45595 0.45826 0.46043 0.46676 0.47732 0.48697 0.50636 0.57175 0.60737 0.65298 RFO step: Lambda=-1.91750253D-06. 1 2 0.00159755 0.00000087 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.43788 3.56490 2.62651 2.77118 2.66138 2.47720 2.62094 2.61181 1.95037 2.50011 2.71495 2.65653 2.67331 2.71750 2.69242 2.76144 2.67485 2.06795 2.66484 2.06706 2.67968 2.68170 2.06959 2.06986 2.66009 2.07404 2.66727 2.06670 2.10328 2.67007 2.06807 2.07017 2.09259 2.09259 2.07682 1.50024 2.06817 1.94953 2.11449 2.11110 2.05759 2.00542 1.92644 2.23055 2.12620 2.02684 2.17700 2.07935 2.05285 2.18980 2.04054 2.02173 2.01891 2.24255 2.06166 2.11946 2.10206 2.08154 2.07560 2.12604 2.03156 2.15502 2.09661 2.10737 2.08232 2.09349 2.11025 2.08635 2.08658 2.13391 2.06310 2.08618 2.10401 2.09738 2.08180 2.19172 2.10375 1.98771 2.08018 2.09891 2.10409 2.09882 2.08483 2.09954 1.94344 1.94344 1.82312 1.91583 1.91808 1.91808 0.00000 -3.14159 0.00000 -3.14159 3.14155 -0.00004 1.07228 -1.07220 -3.14156 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14157 0.00002 0.00002 -3.14157 -3.14157 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00006 -3.14150 -3.14154 0.00008 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00005 0.00017 -0.00029 -0.00009 -0.00011 -0.00008 0.00041 -0.00004 -0.00008 0.00007 0.00008 0.00011 0.00016 0.00020 0.00016 0.00026 0.00018 0.00000 0.00014 0.00000 -0.00008 0.00007 0.00002 0.00003 0.00018 0.00000 0.00020 0.00007 -0.00009 0.00003 0.00004 0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00034 0.00005 -0.00010 0.00007 0.00003 0.00024 0.00002 -0.00007 0.00005 -0.00001 0.00004 -0.00003 -0.00013 0.00024 -0.00010 -0.00002 -0.00017 0.00020 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00022 -0.00034 0.00012 -0.00004 0.00005 -0.00001 0.00005 -0.00002 -0.00003 0.00004 0.00001 -0.00005 -0.00002 -0.00005 0.00007 0.00009 0.00003 -0.00013 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 -0.00002 -0.00012 0.00014 -0.00004 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00007 -0.00006 -0.00006 -0.00009 0.00001 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00031 0.00100 -0.00007 -0.00014 -0.00042 -0.00022 0.00083 -0.00025 -0.00019 0.00012 0.00004 0.00006 0.00037 0.00042 0.00037 0.00057 0.00040 -0.00007 0.00024 -0.00002 -0.00009 0.00009 0.00003 0.00007 0.00027 -0.00006 0.00043 -0.00002 -0.00027 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00085 -0.00028 -0.00023 -0.00032 -0.00018 0.00079 -0.00016 -0.00018 0.00011 0.00008 0.00011 0.00033 0.00033 0.00033 0.00052 0.00036 -0.00004 0.00024 -0.00002 -0.00015 0.00010 0.00004 0.00007 0.00030 -0.00004 0.00039 0.00007 -0.00024 -0.00003 0.00009 0.00009 -0.00003 -0.00003 0.00008 -0.00014 -0.00081 0.00025 -0.00042 0.00026 0.00017 0.00051 0.00005 -0.00037 0.00032 0.00004 0.00016 -0.00020 -0.00042 0.00066 -0.00023 -0.00020 -0.00070 0.00090 -0.00011 0.00012 -0.00001 -0.00007 0.00019 -0.00011 0.00045 -0.00084 0.00039 -0.00017 0.00023 -0.00007 0.00023 -0.00011 -0.00012 0.00015 0.00009 -0.00024 -0.00013 -0.00015 0.00028 0.00020 0.00030 -0.00050 0.00001 0.00021 -0.00022 0.00000 0.00026 -0.00026 -0.00009 -0.00009 -0.00011 0.00031 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00012 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00006 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 3.43804 3.56575 2.62623 2.77095 2.66106 2.47701 2.62173 2.61165 1.95019 2.50022 2.71503 2.65664 2.67364 2.71783 2.69275 2.76196 2.67520 2.06791 2.66507 2.06704 2.67952 2.68180 2.06963 2.06993 2.66039 2.07401 2.66766 2.06676 2.10304 2.67004 2.06816 2.07026 2.09256 2.09256 2.07691 1.50010 2.06735 1.94977 2.11407 2.11136 2.05775 2.00593 1.92649 2.23018 2.12652 2.02688 2.17716 2.07914 2.05243 2.19045 2.04031 2.02153 2.01821 2.24345 2.06155 2.11958 2.10205 2.08147 2.07579 2.12593 2.03200 2.15418 2.09700 2.10720 2.08255 2.09343 2.11048 2.08624 2.08646 2.13406 2.06319 2.08594 2.10388 2.09723 2.08208 2.19192 2.10405 1.98721 2.08019 2.09912 2.10388 2.09882 2.08509 2.09928 1.94335 1.94335 1.82301 1.91614 1.91806 1.91806 0.00000 3.14159 0.00000 -3.14159 3.14156 -0.00003 1.07240 -1.07234 -3.14157 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00005 -3.14157 -3.14155 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000088 0.008274 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525087e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 6 9 12 20 7 9 5 9 28 17 7 10 11 12 15 17 13 21 14 22 16 14 23 24 18 25 19 26 27 19 29 30 31 32 33 1.8192 1.8865 1.3899 1.4664 1.4083 1.3109 1.3869 1.3821 1.0321 1.323 1.4367 1.4058 1.4147 1.438 1.4248 1.4613 1.4155 1.0943 1.4102 1.0938 1.418 1.4191 1.0952 1.0953 1.4077 1.0975 1.4115 1.0936 1.113 1.4129 1.0944 1.0955 1.1073 1.1073 1.099 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 12 7 5 5 9 4 1 1 7 3 3 6 12 12 15 1 1 3 6 6 13 7 7 14 2 2 8 10 10 14 11 11 13 8 8 18 12 12 19 5 5 8 15 15 19 16 16 18 2 2 2 31 31 32 1 2 3 4 4 4 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 18 18 18 19 19 19 20 20 20 20 20 20 9 20 9 9 28 28 17 7 10 10 6 11 11 15 17 17 3 4 4 13 21 21 14 22 22 8 16 16 14 23 23 13 24 24 18 25 25 19 26 26 8 27 27 19 29 29 18 30 30 31 32 33 32 33 33 85.9577 118.4973 111.6996 121.1516 120.9574 117.8911 114.9023 110.3767 127.8011 121.8222 116.1295 124.7327 119.1379 117.6195 125.4661 116.9144 115.8366 115.675 128.4884 118.1244 121.4363 120.4392 119.2636 118.9231 121.8132 116.3997 123.4734 120.1269 120.7434 119.3082 119.9483 120.9085 119.5392 119.5523 122.2639 118.2068 119.5293 120.5506 120.1712 119.2781 125.5762 120.5362 113.8876 119.1858 120.2585 120.5557 120.2533 119.4521 120.2946 111.351 111.3511 104.4572 109.769 109.8978 109.898 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 6 6 20 20 12 12 12 9 9 7 7 9 28 5 5 28 28 4 4 1 1 10 10 1 1 7 7 3 3 6 6 15 15 17 17 12 12 17 17 12 12 15 15 6 6 21 21 7 7 22 22 2 2 8 8 10 10 23 23 8 8 25 25 12 12 26 26 15 15 29 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 6 6 9 9 12 12 20 20 20 7 7 9 9 5 5 9 9 9 9 17 17 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 7 10 3 4 8 16 31 32 33 6 11 1 4 17 17 1 3 1 3 8 27 3 11 3 11 13 21 13 21 14 22 14 22 2 16 2 16 18 25 18 25 5 27 5 27 14 23 14 23 13 24 13 24 19 26 19 26 11 24 11 24 19 29 19 29 18 30 18 30 16 30 16 -0.0001 180.0 0.0 -179.9998 179.9976 -0.0024 61.4369 -61.4325 -179.9979 -0.0002 179.9999 0.0001 -180.0001 -180.0003 -0.0001 -179.9989 0.0014 0.001 -179.9988 180.0012 -0.0004 0.0002 -179.9999 -179.9999 0.0 179.9998 -0.0001 0.0 -180.0 180.0 0.0 0.0 -179.9999 -179.9995 0.0006 0.0 180.0001 -0.0006 179.9996 -180.0001 0.0001 0.0036 -179.9949 -179.997 0.0046 0.0 -180.0 180.0 0.0 0.0 -180.0 179.9999 0.0 -180.0001 -0.0002 -0.0002 179.9997 0.0 180.0 -180.0 0.0 0.0003 -179.9997 -180.0 0.0 -0.0002 179.9999 -180.0 0.0 0.0001 -179.9999 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24499999999983 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129181 0.000000 2.653856 4.091938 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2.420660 10.703093 10.269548 0.000000 8.296571 2.453459 6.503724 5.705950 4.331174 8.846450 7.874536 2.465552 6.525006 10.194346 8.475890 1.407361 10.645127 9.870215 2.804021 0.000000 5.007591 2.803867 4.241461 2.301433 1.308256 6.078681 5.610877 1.467797 3.561545 7.460520 6.715925 2.552640 8.302538 7.978478 2.467969 3.833413 0.000000 8.767316 4.153886 7.623841 6.053552 4.848578 9.728713 9.043351 2.442017 7.225433 11.116594 9.920558 2.793695 11.821758 11.280574 1.394745 2.425258 3.763928 0.000000 9.127721 3.695847 7.598480 6.441072 5.111030 9.864535 9.001362 2.825604 7.440018 11.237509 9.707204 2.416501 11.790603 11.096134 2.419733 1.392446 4.292291 1.400277 0.000000 7.013490 1.449864 4.634862 4.986150 3.827971 7.030244 5.802472 3.687223 5.191143 8.251444 6.065634 2.420726 8.416428 7.439990 4.839609 2.861358 4.251493 5.072722 4.252514 0.000000 3.074998 8.628384 4.570880 5.705397 6.893658 2.163249 3.447586 9.301527 4.522684 1.088558 3.938824 9.611096 2.167382 3.428143 10.471778 10.979813 8.003815 11.729977 11.954838 9.185918 0.000000 4.758366 5.584545 2.759721 5.216668 5.437036 3.434451 2.162575 7.379837 4.030390 3.939150 1.088913 6.917960 3.436521 2.175198 8.783414 7.981728 6.723829 9.637541 9.277827 5.387488 5.027705 0.000000 4.975785 9.275640 5.295227 7.192394 8.119489 3.378354 3.879810 10.477193 5.830028 2.155319 3.418656 10.462798 1.088594 2.159902 11.782375 11.725884 9.372282 12.908356 12.877670 9.457201 2.493424 4.326062 0.000000 5.590927 8.049650 4.639024 7.009857 7.558460 3.861638 3.392114 9.698527 5.651405 3.417966 2.151230 9.360867 2.158693 1.090413 11.086222 10.468641 8.866695 12.029604 11.745105 7.889365 4.317158 2.504036 2.472833 0.000000 7.426818 4.499220 6.901251 4.830315 3.964974 8.667776 8.269371 2.161365 6.170452 10.034472 9.368081 3.414613 10.938674 10.638823 1.090934 3.894856 2.660505 2.149583 3.403745 5.803912 10.489586 9.322083 11.999829 11.519305 0.000000 8.844688 2.742383 6.809836 6.375629 5.009836 9.205657 8.113394 3.450396 7.027147 10.510581 8.544989 2.172039 10.826663 9.933535 3.889137 1.085134 4.720317 3.406991 2.150767 2.559238 11.364360 7.927433 11.890136 10.431465 4.979935 0.000000 5.119000 3.896612 4.909121 2.609063 2.142271 6.433551 6.192234 2.169745 3.990439 7.779567 7.406763 3.487784 8.757345 8.591987 2.601779 4.635188 1.102575 3.995906 4.824670 5.346171 8.189187 7.537936 9.797879 9.540321 2.318056 5.606593 0.000000 2.740233 4.631456 3.335397 1.026893 2.114300 4.214489 4.313123 4.025995 2.083289 5.496098 5.672989 4.919235 6.596231 6.665225 4.900208 6.291546 2.560615 6.263371 6.851595 5.903290 5.814356 6.091448 7.588391 7.697044 4.729379 7.063941 2.411349 0.000000 9.618736 5.240385 8.629794 6.923215 5.792060 10.670293 10.046712 3.422832 8.154641 12.057409 10.963149 3.880496 12.812164 12.313603 2.154801 3.407867 4.622534 1.086802 2.160081 6.138217 12.626139 10.706061 13.895779 13.082221 2.470942 4.301088 4.655436 7.021912 0.000000 10.201509 4.596008 8.595170 7.523154 6.184404 10.894621 9.984794 3.915910 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6.030152 9.957482 9.041492 2.449006 10.783520 10.373568 0.000000 8.578620 2.473191 6.870746 5.844335 4.477394 9.190218 8.246387 2.475025 6.810187 10.566049 8.904603 1.418024 11.064980 10.313545 2.810520 0.000000 5.043329 2.904414 4.230586 2.284560 1.323000 6.096741 5.594927 1.461289 3.570438 7.498335 6.701885 2.577183 8.337364 7.991789 2.459716 3.850450 0.000000 8.806625 4.232797 7.800854 6.061868 4.943254 9.846592 9.205942 2.480466 7.323137 11.251928 10.143956 2.844113 12.011588 11.509961 1.407660 2.449118 3.777437 0.000000 9.307130 3.749936 7.901486 6.527544 5.245651 10.123829 9.303127 2.857384 7.653099 11.521851 10.076875 2.457175 12.133817 11.476931 2.432632 1.411457 4.315320 1.412942 0.000000 7.665522 1.466445 5.302429 5.368938 4.101957 7.712246 6.487842 3.753305 5.779691 8.962047 6.773417 2.455029 9.146337 8.159370 4.903882 2.873618 4.370706 5.134078 4.284981 0.000000 3.132350 9.102781 4.600123 5.778436 6.970149 2.185952 3.480898 9.425993 4.559819 1.094312 3.961333 9.922491 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8.601666 3.467864 7.397551 11.002953 9.103195 2.183049 11.376102 10.509970 3.904097 1.093649 4.752142 3.434262 2.167513 2.541194 11.836510 8.504970 12.454370 11.031487 5.001633 0.000000 4.998287 4.003932 4.793310 2.490560 2.117884 6.324112 6.065498 2.165959 3.872613 7.690759 7.293989 3.511958 8.675172 8.500991 2.569393 4.639187 1.113009 3.977041 4.822955 5.469796 8.116243 7.414709 9.721484 9.448860 2.247666 5.627034 0.000000 2.795612 4.852220 3.308065 1.032090 2.112226 4.263758 4.310305 3.954532 2.076058 5.577298 5.674509 4.964838 6.671954 6.709662 4.731500 6.310845 2.494886 6.127616 6.799784 6.212384 5.925736 6.060860 7.675821 7.736410 4.454366 7.142331 2.217031 0.000000 9.585698 5.326961 8.770144 6.895815 5.873270 10.731601 10.167390 3.466911 8.205399 12.132414 11.153742 3.938478 12.951083 12.505122 2.175248 3.443447 4.634963 1.094378 2.183177 6.205350 12.665296 10.936846 14.034839 13.304640 2.500080 4.339927 4.628819 6.838255 0.000000 10.398233 4.638915 8.932374 7.619351 6.326621 11.185458 10.327040 3.952838 8.729049 12.579437 11.047726 3.444509 13.155950 12.453913 3.429721 2.170912 5.410652 2.181313 1.095488 4.924900 13.287412 10.591822 14.250223 13.091828 4.337905 2.484953 5.893553 7.893520 2.521915 0.000000 8.339947 2.135209 6.008006 6.018463 4.739365 8.397830 7.176343 4.127561 6.467935 9.637869 7.430103 2.786730 9.803895 8.799380 5.132902 2.867841 4.889202 5.186380 4.211092 1.107349 10.568537 6.704832 10.844599 9.200322 6.140156 2.345822 5.951849 6.824256 6.212252 4.717315 0.000000 8.339928 2.135211 6.008069 6.018448 4.739367 8.397855 7.176407 4.127520 6.467946 9.637897 7.430207 2.786701 9.803953 8.799474 5.132848 2.867815 4.889165 5.186327 4.211052 1.107349 10.568544 6.704976 10.844657 9.200437 6.140098 2.345822 5.951778 6.824211 6.212196 4.717281 1.811610 0.000000 7.274472 2.040341 4.723691 5.276390 4.175370 7.083485 5.772400 4.442986 5.420497 8.255488 5.889425 3.317141 8.312520 7.246085 5.720326 3.941117 4.753887 6.108590 5.348198 1.099007 9.237263 5.108412 9.336264 7.608904 6.610913 3.635886 5.865805 6.217515 7.194411 6.020046 1.806218 1.806220 0.000000 0.8292181 0.1194704 0.1044966 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9209 LenP2D= 28978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.84D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1215.34800501921 -1215.08605225843 0.261952760784 -1215.56788970945 -0.481837451021 -1215.62173621693 -0.053846507480 -1215.70697386540 -0.085237648469 -1215.71490453824 -0.007930672842 -1215.71644476981 -0.001540231573 -1215.71658832948 -0.000143559667 -1215.71665840732 -0.000070077839 -1215.71663116774 0.000027239582 -1215.71662808224 0.000003085494 -1215.71663201365 -0.000003931410 -1215.71663194501 0.000000068643 -1215.71663204113 -0.000000096123 -1215.71663204324 -0.000000002104 -1215.71663204345 -0.000000000216 -1215.71663204346 -0.000000000011 -1215.71663204348 -0.000000000013 -1215.71663204 18 1.211544560097e+03 -5.835471522692e+03 1.915745347643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56435549e-01 1.95882346e-01 6.83074768e-04 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 16 8 7 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 1 -0.003162022 0.041332103 0.000014964 0.005019745 -0.005059349 0.000003073 -0.003792326 -0.005164857 -0.000002390 0.001853192 -0.010485489 0.000002488 0.012722577 0.001835418 -0.000008421 -0.002293547 -0.013142019 -0.000006132 -0.018591325 -0.002091184 -0.000003272 0.005964368 0.010188312 -0.000008993 0.004989769 -0.000158615 -0.000004407 0.008677387 0.008476461 0.000004946 -0.005837645 -0.004040955 -0.000002444 0.000311358 0.003426875 -0.000004205 0.009965570 -0.002017341 0.000001186 0.006816332 -0.010632499 -0.000002594 -0.001515990 0.007530493 0.000001338 0.006277184 -0.004799187 0.000001993 -0.015734934 -0.008888832 0.000020702 -0.009454944 0.004770197 -0.000000360 -0.012976919 -0.001592329 -0.000000294 0.016912567 0.005213065 -0.000002167 0.002600473 0.003101715 0.000001710 -0.002270781 -0.002018795 -0.000001276 0.004521434 0.000247425 0.000000787 0.001700610 -0.003094351 -0.000000940 0.001146434 0.004408505 -0.000000137 0.000191746 -0.005845596 0.000000686 0.003626301 0.005207631 -0.000007874 0.000698212 0.004043868 -0.000000244 -0.004711243 0.002829959 -0.000000710 -0.003215308 -0.001885140 -0.000000598 -0.004148074 -0.006825361 -0.005774107 -0.004149541 -0.006822146 0.005776657 -0.002140661 -0.008047981 0.000001032 0.041332103 0.006945737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.72847487988 -1215.72851714952 -0.000042269648 -1215.72850766272 0.000009486801 -1215.72851915540 -0.000011492673 -1215.72855859239 -0.000039436994 -1215.72855885471 -0.000000262316 -1215.72855872857 0.000000126137 -1215.72855897493 -0.000000246360 -1215.72855899064 -0.000000015710 -1215.72855899108 -0.000000000446 -1215.72855899130 -0.000000000215 -1215.72855899129 0.000000000013 -1215.72855899 12 1.210711015072e+03 -5.777337145813e+03 1.887121848299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113508 -18.793322 -14.075538 -14.042637 -13.997042 -10.000997 -9.973250 -9.949258 -9.944932 -9.941554 -9.939811 -9.926936 -9.915238 -9.915227 -9.913690 -9.911298 -9.906923 -9.906134 -9.904731 -9.904011 -7.714764 -5.736825 -5.733111 -5.725118 -0.973546 -0.953079 -0.883309 -0.798736 -0.778232 -0.766618 -0.723601 -0.700479 -0.686329 -0.672142 -0.652223 -0.638459 -0.599522 -0.574934 -0.550532 -0.544213 -0.533152 -0.527549 -0.493298 -0.471245 -0.467885 -0.435959 -0.432253 -0.424582 -0.415224 -0.413819 -0.407872 -0.399431 -0.388490 -0.385836 -0.375780 -0.369219 -0.359539 -0.351319 -0.342423 -0.334532 -0.322052 -0.319443 -0.302539 -0.299797 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0.804878 0.813023 0.851794 0.861703 0.893345 0.894698 0.908643 0.931447 0.934513 0.941033 0.955937 0.986747 0.990346 1.004560 1.012091 1.016577 1.046251 1.057674 1.061021 1.090337 1.122309 1.128858 1.139701 1.152240 1.165929 1.200962 1.213263 1.224006 1.278577 1.298454 1.311398 1.426420 1.449481 1.458374 1.491834 1.535079 1.795912 5.093444 5.121679 5.211770 7.474199 22.271844 22.291709 22.453257 22.509935 22.523176 22.539469 22.569141 22.573307 22.621423 22.645206 22.663487 22.667757 22.682868 22.771835 22.774265 31.441096 31.528458 31.552040 41.561249 191.742650 121.095916 29.115768 22.045257 22.046639 22.045603 15.955869 15.956007 15.958155 15.953713 15.954672 15.953553 15.954313 15.954884 15.955964 15.955547 15.954517 15.955703 15.956496 15.956168 15.955204 18.392528 17.454507 17.459262 17.472000 2.532645 2.014898 1.890643 1.804725 1.604074 1.721776 1.984071 1.662519 1.690359 1.726014 1.873360 1.673728 1.710866 1.580764 1.439009 1.621039 1.657737 1.610480 1.491141 1.404508 1.538835 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2.233830 2.803405 2.998261 2.194467 2.380148 2.283259 2.260628 2.390206 2.079014 2.081255 2.049455 2.397274 2.585517 2.782510 2.554730 2.453984 2.589026 2.696065 2.766365 2.663850 2.993121 2.825805 2.863386 2.925189 2.783722 2.906504 2.831740 2.918976 3.001235 2.985795 2.864790 2.882241 2.745254 2.499296 2.696289 2.605293 2.669112 2.659862 2.773167 2.766467 2.737782 3.031710 2.605597 2.755561 2.937619 2.694395 2.833524 3.151199 3.784491 3.110245 2.900189 3.898347 3.893813 5.403948 13.839876 13.887624 13.870259 29.811767 57.412005 57.410237 57.401249 57.398492 57.401650 57.409107 57.405069 57.405332 57.404212 57.393910 57.396718 57.397101 57.392524 57.381148 57.382006 80.089654 80.048435 80.068400 105.841964 495.324875 1.210711015072D+03 PT1408.300S 2017-12-18T04:36:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N 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 H 0.218565 -0.216065 0.014552 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-0.35051 0.05024 0.14498 -0.26940 0.31356 0.22268 0.52072 -0.39211 0.66731 0.11135 0.05149 0.30500 0.00000 -0.34669 0.93230 1.00492 -0.91118 0.82434 -1.11197 0.94102 -0.68892 0.24482 -0.60026 -1.00726 -0.20747 -0.35969 0.83356 -0.37895 0.04594 0.05071 0.10405 -0.18094 -0.32188 0.00000 -0.00004 -0.00408 -0.00446 -0.03874 0.01062 -0.00361 -0.05647 -0.10918 0.00483 -0.01257 0.00021 -0.03054 0.00095 -0.01039 0.00291 -0.03157 0.05416 0.00677 -0.00729 -0.00936 -0.00341 -0.00952 -0.00088 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74107 1.22731 0.97845 1.00667 1.08687 0.85230 1.78997 1.79630 1.80878 0.21184 0.21090 0.20949 0.59386 0.67560 0.82849 0.35392 0.53262 0.91209 1.13235 0.85929 0.95023 0.90282 1.14530 0.98789 1.29138 0.33728 0.15410 0.46571 1.15969 0.83037 0.88313 0.72920 0.99123 1.02703 0.92478 0.06668 0.08157 0.28909 1.15914 0.83112 0.83053 0.70826 0.93356 0.96136 1.20601 0.08595 0.15443 0.45409 1.15999 0.82996 0.91162 0.79474 0.86716 1.10875 0.86154 -0.05768 0.17677 0.25742 1.17441 0.81388 0.74300 0.66882 0.92575 0.82600 0.83324 0.02799 0.01067 0.28217 1.17440 0.81398 0.77020 0.32953 0.83673 0.92966 0.81687 0.01021 -0.24352 0.20893 1.17432 0.81395 0.75379 0.41716 0.90860 0.89889 0.81038 -0.09525 -0.24939 0.21405 1.17447 0.81415 0.77235 0.44647 0.84351 0.85943 0.82840 0.06402 0.15630 0.23078 1.17436 0.81413 0.75112 0.53725 0.90188 0.93957 0.77840 0.02295 0.12008 0.23271 1.17437 0.81410 0.75332 0.53778 0.92364 0.92653 0.76658 0.04297 0.15361 0.23918 1.17445 0.81385 0.77451 0.34647 0.84226 0.88048 0.80519 0.04802 -0.08782 0.19439 1.17441 0.81420 0.75458 0.52409 0.93596 0.90088 0.76709 0.15524 -0.03531 0.25274 1.17441 0.81419 0.75540 0.51654 0.91463 0.92978 0.76077 0.00457 0.08931 0.25353 1.17440 0.81403 0.75387 0.54978 0.91862 0.93040 0.75615 0.04467 0.15598 0.25857 1.17431 0.81414 0.74757 0.51909 0.89862 0.93974 0.80092 0.01387 0.15243 0.28960 1.17435 0.81407 0.76318 0.51200 0.88593 0.91519 0.80443 0.03750 0.24177 0.25124 1.17437 0.81419 0.75082 0.52687 0.92613 0.91732 0.77660 0.08573 0.03650 0.25038 1.17443 0.81412 0.75608 0.53376 0.93446 0.91723 0.74687 0.12406 -0.00907 0.24004 1.17435 0.81430 0.74904 0.68831 0.98496 0.68741 0.96319 0.23615 0.06125 0.17952 0.51437 0.24361 0.51241 0.23309 0.51546 0.25696 0.51568 0.25641 0.51575 0.26510 0.51556 0.24389 0.51414 0.30086 0.49156 0.22255 0.51570 0.25384 0.51573 0.25647 0.51150 0.26951 0.51150 0.26951 0.51172 0.22822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N 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 H 0.183503 -0.226356 0.017218 -0.324462 0.089738 -0.305941 0.353020 0.353503 -0.189885 -0.272463 -0.332080 0.208184 -0.243887 -0.213126 -0.356481 -0.350273 -0.399658 -0.258928 -0.231991 -0.538497 0.242013 0.254502 0.227581 0.227907 0.219140 0.240549 0.184998 0.285881 0.230455 0.227803 0.218987 0.218987 0.260060 0.00000 -9.21610959e-01 1.31828525e-01 8.76853783e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3425 0.3351 0.0002 2.3663 -99.5652 -99.5476 -131.3354 2.5972 0.0009 0.0010 10.5842 10.6018 -21.1860 2.5972 0.0009 0.0010 -55.6359 -62.3340 0.0231 -53.1503 -37.9243 0.0046 -23.1394 -14.9353 0.0052 0.0024 -9901.5067 -1572.5768 -150.7535 -181.9401 -0.0672 -222.6942 -0.0221 -0.1632 -0.0339 -1925.0560 -2151.6022 -338.6041 0.0132 -0.0456 -62.7010 0 -1215.728559 8.232E-9 1.158E-4 7.8690966,7.8821657,-15.7512624,1.93097,0.0006979,0.0007176 C01 [X(C15H13N3O1S1)] -0.921611 0.1318285 0.0000877 @ 0.000144655 0.000135997 -0.000000003 -0.000179192 -0.000006993 0.000000484 0.000190880 0.000137839 0.000000258 0.000412891 0.000464963 -0.000000045 -0.000224147 -0.000152967 -0.000000011 -0.000118815 0.000023215 0.000000015 -0.000241204 0.000042683 -0.000000033 0.000054285 -0.000054684 -0.000000258 -0.000273040 -0.000421486 -0.000000512 -0.000003296 0.000202860 0.000000052 -0.000086234 -0.000153041 -0.000000036 0.000020847 -0.000159137 -0.000000895 0.000160862 -0.000068508 -0.000000017 0.000050417 0.000011232 -0.000000012 0.000077096 0.000098422 -0.000000147 0.000235557 -0.000187217 0.000000223 0.000172963 0.000173994 0.000002173 -0.000132569 0.000003931 0.000000128 -0.000101917 0.000092473 -0.000000059 -0.000170213 0.000059150 -0.000000364 0.000005023 -0.000007170 0.000000001 0.000026421 -0.000010513 0.000000011 0.000020582 -0.000028197 -0.000000005 0.000020380 -0.000026914 0.000000005 -0.000031782 0.000002792 -0.000000054 0.000050992 -0.000074687 0.000000057 -0.000072237 -0.000092150 -0.000001139 0.000031075 -0.000072829 0.000000114 -0.000051953 -0.000001481 0.000000058 -0.000049792 0.000022082 0.000000003 0.000014483 0.000023181 -0.000021114 0.000014672 0.000023265 0.000021103 0.000032314 -0.000000104 0.000000021 270.24499999999983 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000234861 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24499999999983 0 1 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8662.inp" -scrdir="/scratch/" chk=000234861-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234861 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000118 0.008568 0.002177 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.310552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.7757300388 234 544 234 74 74 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24499999999983 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594430 0.000000 2.726274 4.535554 0.000000 2.779980 4.089527 2.425649 0.000000 4.104157 2.748207 2.919850 1.386944 0.000000 1.819247 6.924332 2.414471 3.862837 4.915652 0.000000 2.682139 5.865551 1.408340 3.599920 4.301350 1.436690 0.000000 6.464734 2.403566 5.321196 3.686110 2.476934 7.392098 6.725638 0.000000 1.886464 4.726462 1.310877 1.382110 2.411865 2.526767 2.251004 4.879538 0.000000 2.901881 8.260463 3.725030 5.251149 6.321130 1.405776 2.483981 8.797738 3.930273 0.000000 4.032556 6.443423 2.500982 4.889324 5.380263 2.458568 1.414656 7.686848 3.598868 2.867044 0.000000 7.163647 1.389888 5.494747 4.442290 3.066848 7.787058 6.884732 1.438041 5.392768 9.169604 7.621199 0.000000 4.168611 8.656761 4.235255 6.187740 7.078655 2.419859 2.830689 9.532170 4.810083 1.415467 2.461360 9.712428 0.000000 4.608470 7.853500 3.761350 6.036495 6.679951 2.803640 2.437247 9.041456 4.677398 2.463948 1.410172 9.023071 1.419097 0.000000 7.439731 3.696815 6.623201 4.725938 3.711736 8.556389 8.012508 1.424769 6.030152 9.957483 9.041492 2.449006 10.783520 10.373568 0.000000 8.578620 2.473191 6.870746 5.844336 4.477394 9.190218 8.246387 2.475025 6.810186 10.566049 8.904602 1.418024 11.064979 10.313545 2.810520 0.000000 5.043329 2.904414 4.230586 2.284560 1.323000 6.096740 5.594927 1.461289 3.570438 7.498336 6.701885 2.577183 8.337364 7.991789 2.459716 3.850450 0.000000 8.806625 4.232797 7.800854 6.061868 4.943253 9.846592 9.205942 2.480467 7.323137 11.251928 10.143956 2.844113 12.011587 11.509961 1.407659 2.449118 3.777437 0.000000 9.307130 3.749936 7.901486 6.527544 5.245650 10.123828 9.303127 2.857384 7.653098 11.521851 10.076874 2.457174 12.133816 11.476930 2.432631 1.411457 4.315319 1.412942 0.000000 7.665522 1.466445 5.302428 5.368938 4.101957 7.712246 6.487841 3.753305 5.779691 8.962047 6.773416 2.455029 9.146336 8.159370 4.903882 2.873619 4.370706 5.134079 4.284981 0.000000 3.132349 9.102780 4.600122 5.778435 6.970149 2.185952 3.480897 9.425992 4.559819 1.094312 3.961333 9.922490 2.184159 3.455991 10.501287 11.333762 8.061514 11.838576 12.212866 9.893487 0.000000 4.844537 5.952913 2.753348 5.162061 5.372841 3.446855 2.166680 7.492520 4.024321 3.960755 1.093841 7.226441 3.461964 2.193477 8.893240 8.424559 6.683452 9.889477 9.674921 6.072576 5.055064 0.000000 5.067524 9.741269 5.330280 7.240982 8.164529 3.413400 3.925822 10.622560 5.870266 2.172700 3.449319 10.806396 1.095180 2.182886 11.865027 12.156061 9.414518 13.101183 13.228934 10.196638 2.505998 4.365022 0.000000 5.702688 8.456702 4.662557 7.014611 7.550778 3.898891 3.429564 9.838789 5.680166 3.450243 2.170564 9.696624 2.178728 1.095323 11.204086 10.929859 8.872445 12.283352 12.152679 8.593473 4.352964 2.526916 2.506068 0.000000 7.243933 4.570575 6.842146 4.688408 3.949313 8.547568 8.182915 2.170892 6.058641 9.925119 9.324583 3.440477 10.867938 10.598490 1.097538 3.908055 2.626546 2.170027 3.427341 5.872786 10.363895 9.300624 11.927782 11.494791 0.000000 9.228992 2.742621 7.278141 6.569943 5.183238 9.662267 8.601666 3.467864 7.397551 11.002954 9.103195 2.183049 11.376102 10.509971 3.904097 1.093649 4.752142 3.434262 2.167513 2.541194 11.836510 8.504970 12.454371 11.031487 5.001634 0.000000 4.998288 4.003932 4.793310 2.490560 2.117884 6.324112 6.065498 2.165959 3.872613 7.690759 7.293989 3.511958 8.675172 8.500991 2.569394 4.639187 1.113009 3.977041 4.822954 5.469796 8.116243 7.414709 9.721484 9.448860 2.247666 5.627034 0.000000 2.795612 4.852220 3.308065 1.032090 2.112227 4.263758 4.310305 3.954532 2.076058 5.577298 5.674509 4.964839 6.671954 6.709662 4.731501 6.310846 2.494887 6.127616 6.799784 6.212384 5.925735 6.060860 7.675822 7.736410 4.454367 7.142332 2.217031 0.000000 9.585698 5.326961 8.770144 6.895815 5.873269 10.731601 10.167390 3.466911 8.205398 12.132414 11.153741 3.938478 12.951083 12.505122 2.175247 3.443447 4.634963 1.094377 2.183177 6.205350 12.665295 10.936846 14.034839 13.304640 2.500080 4.339926 4.628819 6.838255 0.000000 10.398233 4.638916 8.932374 7.619351 6.326621 11.185458 10.327040 3.952839 8.729049 12.579438 11.047726 3.444509 13.155950 12.453913 3.429721 2.170912 5.410652 2.181312 1.095489 4.924901 13.287412 10.591822 14.250224 13.091828 4.337904 2.484953 5.893553 7.893521 2.521914 0.000000 8.339947 2.135209 6.008005 6.018463 4.739365 8.397829 7.176342 4.127560 6.467935 9.637869 7.430103 2.786730 9.803894 8.799380 5.132902 2.867842 4.889202 5.186380 4.211092 1.107348 10.568537 6.704831 10.844599 9.200321 6.140156 2.345822 5.951849 6.824256 6.212252 4.717316 0.000000 8.339928 2.135211 6.008068 6.018447 4.739367 8.397854 7.176407 4.127519 6.467946 9.637897 7.430206 2.786701 9.803953 8.799474 5.132848 2.867815 4.889165 5.186327 4.211052 1.107350 10.568544 6.704975 10.844657 9.200436 6.140098 2.345823 5.951778 6.824211 6.212196 4.717281 1.811610 0.000000 7.274472 2.040341 4.723691 5.276391 4.175370 7.083485 5.772400 4.442986 5.420497 8.255488 5.889425 3.317141 8.312520 7.246085 5.720326 3.941117 4.753888 6.108590 5.348197 1.099006 9.237262 5.108412 9.336265 7.608904 6.610914 3.635886 5.865805 6.217516 7.194411 6.020047 1.806217 1.806220 0.000000 C15H13N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24499999999983 AuxInfo=1/0/N:20,18,14,19,13,15,11,16,10,17,8,7,12,6,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:33SON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;;s1s3s4;s6;s7;s2s8;s10;s11s13;s8;s12;s5s8;s15;s16s18;s2;s10;s11;s13;s14;s15;s16;s17;s4;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8292181 0.1194704 0.1044966 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= 11325 NPrTT= 57749 LenC2= 9209 LenP2D= 28978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.84D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -1215.37749861515 -1215.04967448756 0.327824127584 -1215.57638181456 -0.526707326995 -1215.64164585637 -0.065264041812 -1215.71587334982 -0.074227493446 -1215.72593213428 -0.010058784466 -1215.72826750841 -0.002335374124 -1215.72847494391 -0.000207435509 -1215.72855651526 -0.000081571341 -1215.72858427401 -0.000027758757 -1215.72857757407 0.000006699944 -1215.72858515731 -0.000007583242 -1215.72858526156 -0.000000104246 -1215.72858535569 -0.000000094135 -1215.72858535882 -0.000000003130 -1215.72858535914 -0.000000000323 -1215.72858535915 -0.000000000010 -1215.72858535915 0.000000000008 -1215.72858536 18 1.210710833088e+03 -5.777336722837e+03 1.887121574351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500104. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.51D+03 3.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.86D+02 4.54D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.59D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.36D-03 5.18D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.25D-07 3.33D-05. 21 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.15D-11 4.35D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.75D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.909 24.721 227.184 -0.011 0.006 80.558 836.704 55.292 507.368 -0.023 0.020 120.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.300S 2017-12-18T04:45:10.000+01:00 -88.11351 -18.79333 -14.07554 -14.04264 -13.99704 -10.00100 -9.97326 -9.94926 -9.94493 -9.94156 -9.93981 -9.92694 -9.91524 -9.91523 -9.91369 -9.91130 -9.90693 -9.90613 -9.90473 -9.90401 -7.71477 -5.73683 -5.73312 -5.72512 -0.97355 -0.95308 -0.88331 -0.79874 -0.77823 -0.76662 -0.72360 -0.70048 -0.68633 -0.67214 -0.65222 -0.63846 -0.59952 -0.57494 -0.55053 -0.54421 -0.53315 -0.52755 -0.49330 -0.47125 -0.46789 -0.43596 -0.43226 -0.42458 -0.41523 -0.41382 -0.40787 -0.39943 -0.38849 -0.38584 -0.37578 -0.36922 -0.35954 -0.35132 -0.34243 -0.33453 -0.32205 -0.31945 -0.30254 -0.29980 -0.28232 -0.28094 -0.26341 -0.26146 -0.23308 -0.22553 -0.21808 -0.20634 -0.20231 -0.17639 -0.08221 -0.04161 -0.03450 -0.03410 -0.03357 -0.00174 0.01624 0.02688 0.04370 0.05447 0.09152 0.09361 0.10319 0.10595 0.10939 0.11729 0.12792 0.13401 0.13673 0.14390 0.14677 0.15473 0.16375 0.17080 0.17189 0.18360 0.19814 0.20191 0.21440 0.21874 0.23008 0.23220 0.23953 0.24311 0.25424 0.26214 0.26316 0.27072 0.27368 0.28830 0.29089 0.29674 0.30154 0.30623 0.31432 0.33088 0.33516 0.33687 0.34461 0.35297 0.35864 0.36055 0.36097 0.36394 0.36764 0.37348 0.37540 0.38292 0.39052 0.40492 0.40765 0.41098 0.41314 0.41420 0.41723 0.42541 0.42708 0.43240 0.43549 0.43659 0.44875 0.45750 0.48593 0.49887 0.50110 0.50360 0.51298 0.52069 0.53913 0.55086 0.55769 0.58176 0.58820 0.60310 0.61091 0.61604 0.61953 0.62944 0.63530 0.63844 0.65231 0.65751 0.66605 0.68952 0.70518 0.71379 0.72662 0.73399 0.78081 0.80488 0.81301 0.85179 0.86170 0.89336 0.89470 0.90864 0.93142 0.93450 0.94104 0.95594 0.98672 0.99032 1.00455 1.01208 1.01657 1.04625 1.05770 1.06100 1.09033 1.12230 1.12883 1.13968 1.15221 1.16595 1.20097 1.21325 1.22400 1.27857 1.29845 1.31138 1.42640 1.44948 1.45838 1.49183 1.53509 1.79592 5.09342 5.12167 5.21176 7.47418 22.27184 22.29171 22.45325 22.50993 22.52317 22.53947 22.56914 22.57330 22.62142 22.64520 22.66348 22.66775 22.68286 22.77183 22.77426 31.44110 31.52846 31.55204 41.56124 191.74264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N 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 H 0.183594 -0.226331 0.017271 -0.324466 0.089739 -0.305956 0.352998 0.353602 -0.189987 -0.272469 -0.332120 0.208042 -0.243908 -0.213101 -0.356454 -0.350174 -0.399675 -0.258933 -0.232015 -0.538536 0.242021 0.254507 0.227589 0.227904 0.219134 0.240527 0.185000 0.285870 0.230460 0.227810 0.218987 0.218987 0.260084 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 20 S O N N N C C C C C C C C C C C C C C C 0.183594 -0.226331 0.017271 -0.038597 0.089739 -0.305956 0.352998 0.353602 -0.189987 -0.030448 -0.077613 0.208042 -0.016318 0.014803 -0.137320 -0.109647 -0.214676 -0.028473 -0.004206 0.159522 0.00000 -9.13299810e-01 -1.80189281e-01 -8.78544395e-05 4.64909114e+02 2.47212044e+01 2.27184084e+02 -1.14288549e-02 6.27713344e-03 8.05577406e+01 -5.5076 -3.4762 -0.0023 -0.0020 -0.0009 1.4320 17.5111 31.8034 34.6888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4999 31.8016 34.6636 78.0641 104.3261 116.5686 141.4403 180.7940 189.2979 195.1942 207.2411 225.4329 255.6378 304.1185 306.4839 335.3145 364.6771 414.4216 430.1779 470.4506 472.8281 481.2359 521.9148 527.8485 551.6889 555.1663 574.4985 588.2099 609.0843 644.9920 672.9619 723.6110 726.9106 743.7074 753.8511 759.2997 765.7718 849.1893 857.2509 857.5873 900.5733 921.0361 937.8361 945.1930 973.4428 975.7660 977.7647 1004.6534 1017.9338 1035.9392 1048.5525 1109.5970 1111.4341 1124.6322 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