Gaussian 09 GINC-KIMIK2026 CBGUSER 000234475 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 216.21749999999992 0 1 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5266.inp" -scrdir="/scratch/" chk=000234475.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 000234475 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 5 6 5 7 12 25 26 5 8 9 7 10 11 13 17 14 18 15 19 16 20 13 14 21 22 16 23 24 1.8155 1.7451 1.307 1.4212 1.4029 1.0073 1.0072 1.4488 1.4121 1.4084 1.4225 1.39 1.4033 1.3882 1.0946 1.3893 1.0928 1.3968 1.0883 1.3936 1.089 1.4153 1.4155 1.0866 1.0865 1.4073 1.0891 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 12 25 5 5 8 1 1 2 1 1 7 2 2 6 4 4 13 4 4 14 6 6 15 7 7 16 3 3 13 8 8 12 9 9 12 10 10 16 11 11 15 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 6 7 25 26 26 8 9 9 2 4 4 7 10 10 6 11 11 13 17 17 14 18 18 15 19 19 16 20 20 13 14 14 12 21 21 12 22 22 16 23 23 15 24 24 90.2108 112.4742 118.2425 118.2784 113.9342 119.3075 121.4594 119.2318 113.1465 118.7 128.1408 109.1836 129.2772 121.5391 114.982 124.9728 120.0448 120.8125 119.2046 119.9828 120.686 120.3793 118.9331 117.8835 121.1943 120.9222 118.1522 120.0241 121.8237 119.9921 119.9578 119.9612 119.5725 120.0236 120.3963 119.727 119.9744 120.2908 121.0626 119.6389 119.2984 121.3177 119.5235 119.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 7 7 5 5 25 25 26 26 8 8 9 9 5 5 9 9 5 5 8 8 1 1 10 10 1 1 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 3 3 14 14 3 3 13 13 10 10 23 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 5 5 6 6 5 5 7 7 12 12 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 2 4 7 10 1 4 6 11 13 14 13 14 1 2 1 2 13 17 13 17 14 18 14 18 2 11 2 11 15 19 15 19 16 20 16 20 12 21 12 21 12 22 12 22 16 23 16 23 15 24 15 24 8 21 8 21 9 22 9 22 11 24 11 24 -0.5192 -179.3289 0.4667 -179.6586 0.3993 179.0718 -0.0285 179.7485 -19.3698 164.0599 -163.6499 19.7798 154.9283 -23.6801 -25.4845 155.9071 -179.3064 0.647 1.0972 -178.9494 179.4027 -1.0679 -1.0098 178.5196 -0.3611 179.85 179.7528 -0.0361 -179.8051 0.1769 0.056 -179.962 -179.7692 0.1637 -0.0027 179.9302 -0.7455 -179.745 179.3015 0.302 0.5768 179.5627 -178.9593 0.0267 -0.0387 179.9715 179.9793 -0.0105 0.0198 179.9919 -179.9119 0.0603 -176.2716 2.7241 0.2985 179.2942 176.3569 -2.6258 -0.2145 -179.1971 0.0011 -179.9712 179.9909 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6362 LenP2D= 21017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.01D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.01469 0.01487 0.01650 0.01783 0.01799 0.01834 0.01844 0.01913 0.02004 0.02022 0.02031 0.02046 0.02075 0.02079 0.02085 0.02085 0.02121 0.02128 0.02134 0.02146 0.02176 0.03384 0.14701 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16060 0.16489 0.22007 0.22019 0.22688 0.22975 0.24314 0.24651 0.24972 0.25000 0.25081 0.25381 0.27728 0.28235 0.34297 0.34511 0.34826 0.34926 0.34937 0.35041 0.35216 0.35354 0.37956 0.38767 0.40255 0.41090 0.41765 0.42153 0.43544 0.43645 0.43902 0.45169 0.45635 0.45732 0.46080 0.46442 0.46808 0.47662 0.53727 0.64201 RFO step: Lambda=-5.20796351D-07. 1 2 3 0.00080023 0.00000134 0.00000000 0.00001630 0.00001626 0.00001626 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 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 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 3.56160 3.41865 2.49883 2.65153 2.62947 1.92022 1.92025 2.75631 2.69641 2.68881 2.71440 2.65993 2.67624 2.64615 2.06825 2.65077 2.07239 2.67274 2.06782 2.66208 2.06727 2.69995 2.69720 2.07264 2.07223 2.68552 2.06995 2.06991 1.51890 1.97613 2.10959 2.11099 2.06254 2.08101 2.14180 2.06038 1.98728 2.09891 2.19699 1.92692 2.23541 2.12086 2.01555 2.18226 2.08538 2.11419 2.06337 2.10562 2.11666 2.09158 2.07495 2.06247 2.11810 2.10262 2.07868 2.07886 2.12564 2.10682 2.10798 2.06838 2.10446 2.09247 2.08626 2.10230 2.09281 2.08807 2.10975 2.08289 2.09054 2.10923 2.08827 2.08569 0.00004 -3.14129 -0.00030 -3.14139 0.00025 3.14156 -0.00052 3.14117 0.00697 -3.13549 3.13561 -0.00686 3.13431 -0.00698 -0.00765 3.13424 3.14146 -0.00024 0.00023 -3.14147 -3.14131 -0.00054 -0.00009 3.14069 0.00053 -3.14115 -3.14153 -0.00002 3.14109 -0.00029 0.00005 -3.14133 3.14146 -0.00011 -0.00003 3.14158 -0.00022 3.14093 3.14148 -0.00056 -0.00006 3.14154 -3.14084 0.00076 -0.00002 3.14144 3.14136 -0.00037 0.00006 3.14153 -3.14155 -0.00008 3.14080 -0.00034 0.00007 -3.14108 -3.14067 0.00092 0.00007 -3.14153 -0.00003 -3.14150 -3.14149 0.00023 -0.00014 -0.00004 0.00026 0.00010 -0.00018 -0.00009 -0.00009 0.00009 0.00001 0.00002 0.00002 0.00006 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00011 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00008 0.00017 -0.00010 -0.00001 0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00053 -0.00053 0.00006 0.00010 0.00010 0.00007 0.00007 0.00016 -0.00005 0.00002 0.00017 0.00013 -0.00004 0.00010 0.00001 0.00008 0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00001 0.00002 0.00005 0.00001 0.00002 0.00000 -0.00024 -0.00010 -0.00009 -0.00011 -0.00005 -0.00001 0.00007 0.00025 -0.00006 -0.00019 0.00015 0.00009 -0.00024 -0.00016 -0.00002 0.00018 -0.00001 0.00007 -0.00005 -0.00005 0.00004 0.00001 0.00009 -0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 -0.00008 0.00011 -0.00007 0.00001 0.00006 -0.00004 0.00000 0.00003 0.00005 0.00002 -0.00007 -0.00004 0.00003 0.00001 -0.00039 -0.00003 0.00026 0.00019 0.00040 0.00002 -0.00018 -0.00019 -0.00224 -0.00193 0.00170 0.00201 -0.00221 -0.00181 -0.00238 -0.00198 -0.00008 -0.00010 0.00008 0.00007 0.00009 -0.00001 -0.00008 -0.00018 -0.00012 -0.00011 -0.00005 -0.00005 0.00010 0.00007 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00009 0.00013 0.00001 0.00002 -0.00002 0.00006 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00028 0.00027 -0.00002 -0.00003 -0.00027 -0.00016 0.00003 0.00014 -0.00005 -0.00002 0.00000 0.00003 -0.00060 -0.00026 0.00042 0.00029 -0.00038 -0.00022 -0.00023 0.00025 0.00003 0.00004 0.00000 0.00012 -0.00006 0.00006 -0.00008 0.00006 -0.00001 -0.00004 0.00004 0.00007 0.00001 0.00009 0.00011 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00043 0.00014 -0.00011 -0.00013 0.00028 -0.00003 0.00013 -0.00010 -0.00033 0.00070 -0.00037 -0.00013 0.00034 -0.00021 -0.00012 0.00006 0.00006 0.00006 -0.00013 0.00008 0.00005 0.00006 -0.00012 0.00017 -0.00010 -0.00007 0.00013 -0.00013 0.00000 0.00009 0.00007 -0.00016 0.00007 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00014 0.00010 0.00004 0.00024 -0.00035 0.00026 -0.00006 -0.00069 -0.00006 0.00093 0.00023 -0.00211 -0.00209 0.00132 0.00134 0.00273 0.00206 0.00280 0.00213 -0.00002 0.00001 -0.00008 -0.00006 -0.00004 0.00001 0.00003 0.00007 -0.00072 -0.00006 -0.00042 0.00024 0.00028 0.00015 -0.00007 -0.00020 0.00058 0.00040 -0.00014 -0.00033 0.00005 0.00011 0.00002 0.00008 0.00007 -0.00002 0.00002 -0.00007 -0.00019 0.00001 -0.00006 0.00014 -0.00011 -0.00001 0.00008 0.00018 0.00007 0.00001 0.00005 -0.00001 -0.00013 -0.00003 -0.00010 -0.00001 0.00028 0.00018 0.00009 -0.00002 -0.00113 -0.00079 0.00048 0.00040 -0.00028 -0.00015 -0.00015 0.00040 -0.00002 0.00006 0.00017 0.00025 -0.00010 0.00017 -0.00007 0.00014 0.00000 -0.00007 0.00007 0.00010 0.00001 0.00005 0.00005 0.00002 0.00003 0.00007 0.00004 0.00001 0.00043 -0.00009 -0.00010 -0.00011 0.00027 -0.00009 0.00012 -0.00003 -0.00008 0.00063 -0.00056 0.00002 0.00043 -0.00045 -0.00028 0.00004 0.00024 0.00004 -0.00007 0.00002 0.00000 0.00010 -0.00011 0.00026 -0.00017 -0.00009 0.00008 -0.00007 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00004 -0.00003 0.00000 0.00005 -0.00001 -0.00003 -0.00018 0.00013 0.00005 -0.00014 -0.00038 0.00052 0.00013 -0.00030 -0.00004 0.00074 0.00004 -0.00435 -0.00402 0.00302 0.00335 0.00052 0.00025 0.00042 0.00015 -0.00010 -0.00009 0.00000 0.00001 0.00005 -0.00001 -0.00006 -0.00011 -0.00084 -0.00018 -0.00047 0.00019 0.00039 0.00022 -0.00004 -0.00021 0.00061 0.00043 -0.00012 -0.00030 0.00001 0.00008 0.00001 0.00007 0.00010 -0.00011 0.00015 -0.00006 -0.00016 -0.00002 0.00000 0.00015 -0.00008 -0.00001 0.00010 0.00017 0.00035 0.00028 0.00002 -0.00004 -0.00040 -0.00019 -0.00008 0.00013 0.00023 0.00016 0.00008 0.00001 3.56047 3.41786 2.49932 2.65193 2.62919 1.92007 1.92010 2.75672 2.69639 2.68887 2.71457 2.66018 2.67614 2.64631 2.06819 2.65091 2.07239 2.67267 2.06789 2.66217 2.06729 2.70000 2.69725 2.07266 2.07226 2.68558 2.06999 2.06992 1.51933 1.97604 2.10948 2.11087 2.06282 2.08093 2.14192 2.06034 1.98720 2.09955 2.19644 1.92694 2.23584 2.12041 2.01527 2.18230 2.08562 2.11424 2.06331 2.10564 2.11666 2.09168 2.07484 2.06273 2.11793 2.10253 2.07877 2.07879 2.12563 2.10688 2.10797 2.06833 2.10446 2.09244 2.08629 2.10234 2.09278 2.08807 2.10980 2.08288 2.09050 2.10905 2.08840 2.08573 -0.00011 3.14151 0.00022 -3.14126 -0.00004 3.14152 0.00023 3.14121 0.00262 -3.13951 3.13862 -0.00351 3.13484 -0.00672 -0.00723 3.13439 3.14136 -0.00033 0.00023 -3.14146 -3.14126 -0.00054 -0.00015 3.14058 -0.00030 -3.14132 3.14118 0.00017 3.14147 -0.00007 0.00001 -3.14154 -3.14111 0.00032 -0.00016 3.14128 -0.00020 3.14101 3.14149 -0.00048 0.00004 3.14143 -3.14069 0.00070 -0.00019 3.14142 3.14136 -0.00022 -0.00002 3.14152 -3.14145 0.00009 3.14115 -0.00006 0.00009 -3.14112 -3.14107 0.00072 -0.00001 -3.14140 0.00020 -3.14134 -3.14141 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000043 0.003233 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.107574e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 5 6 5 7 12 25 26 5 8 9 7 10 11 13 17 14 18 15 19 16 20 13 14 21 22 16 23 24 1.8847 1.8091 1.3223 1.4031 1.3915 1.0161 1.0162 1.4586 1.4269 1.4229 1.4364 1.4076 1.4162 1.4003 1.0945 1.4027 1.0967 1.4144 1.0942 1.4087 1.094 1.4288 1.4273 1.0968 1.0966 1.4211 1.0954 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 12 12 25 5 5 8 1 1 2 1 1 7 2 2 6 4 4 13 4 4 14 6 6 15 7 7 16 3 3 13 8 8 12 9 9 12 10 10 16 11 11 15 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 6 7 25 26 26 8 9 9 2 4 4 7 10 10 6 11 11 13 17 17 14 18 18 15 19 19 16 20 20 13 14 14 12 21 21 12 22 22 16 23 23 15 24 24 87.0267 113.224 120.8703 120.9506 118.175 119.2331 122.7161 118.0508 113.8625 120.259 125.8785 110.4045 128.0795 121.516 115.4823 125.0343 119.4834 121.1344 118.2226 120.643 121.2757 119.8385 118.8857 118.171 121.358 120.471 119.0998 119.1097 121.7904 120.7121 120.7782 118.5097 120.5764 119.8896 119.534 120.453 119.9093 119.6377 120.8799 119.341 119.7791 120.8499 119.649 119.5011 -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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 7 7 5 5 25 25 26 26 8 8 9 9 5 5 9 9 5 5 8 8 1 1 10 10 1 1 7 7 2 2 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 3 3 14 14 3 3 13 13 10 10 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 5 5 6 6 5 5 7 7 12 12 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 2 4 7 10 1 4 6 11 13 14 13 14 1 2 1 2 13 17 13 17 14 18 14 18 2 11 2 11 15 19 15 19 16 20 16 20 12 21 12 21 12 22 12 22 16 23 16 23 15 24 15 24 8 21 8 21 9 22 9 22 11 24 11 0.0021 180.0173 -0.0174 -179.9885 0.0146 179.9983 -0.0296 179.9756 0.3996 -179.6505 179.657 -0.3931 179.5829 -0.3999 -0.4385 179.5787 179.9925 -0.0136 0.0129 -179.9932 -179.9838 -0.0307 -0.0051 179.9481 0.0304 -179.9745 180.0037 -0.0012 179.971 -0.0167 0.0028 -179.9849 -180.0074 -0.0063 -0.002 179.9991 -0.0124 179.9619 179.9938 -0.0319 -0.0033 179.9971 -179.9569 0.0435 -0.0013 179.9912 179.9865 -0.021 0.0035 179.9962 -179.9976 -0.0049 179.9548 -0.0196 0.0038 -179.9706 -179.947 0.0527 0.004 -179.9964 -0.0019 -179.9946 -179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.21749999999992 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.621048 0.000000 6.745948 6.533573 0.000000 2.814541 2.479192 4.211712 0.000000 1.815528 1.307003 5.660268 1.448838 0.000000 1.745145 2.398108 8.110358 3.928701 2.522892 0.000000 2.588558 1.421160 7.854165 3.681149 2.268930 1.422535 0.000000 4.083639 2.990119 3.702793 1.412087 2.469014 4.942807 4.368181 0.000000 3.140516 3.701547 3.705047 1.408427 2.492535 4.632185 4.721933 2.433128 0.000000 2.837066 3.698177 9.453255 5.299528 3.909859 1.389991 2.454439 6.326886 5.904421 0.000000 3.934375 2.505066 9.035314 4.952981 3.603481 2.447851 1.403340 5.436463 6.068355 2.852393 0.000000 5.385237 5.159974 1.402865 2.810052 4.258691 6.712341 6.461531 2.422640 2.425711 8.061162 7.664725 0.000000 5.209367 4.368082 2.440492 2.434982 3.748602 6.253248 5.747823 1.388162 2.811280 7.635450 6.817160 1.415275 0.000000 4.502713 4.885895 2.440253 2.431258 3.763684 6.009141 6.023027 2.807351 1.389308 7.287074 7.334733 1.415487 2.451033 0.000000 4.073694 4.203240 10.434856 6.225187 4.780119 2.387269 2.787419 7.082268 7.005048 1.396778 2.441606 9.032727 8.447117 8.382475 0.000000 4.498800 3.741092 10.247710 6.079977 4.657076 2.773083 2.399342 6.704760 7.071064 2.441328 1.393577 8.857997 8.091598 8.400149 1.407326 0.000000 4.408694 2.702142 4.591086 2.168078 2.673209 4.899733 4.064614 1.094618 3.421939 6.247043 4.921939 3.418217 2.154970 3.901866 6.811011 6.249403 0.000000 2.734040 3.989892 4.579876 2.175932 2.733064 4.352052 4.738307 3.428708 1.092817 5.487722 6.116645 3.411804 3.903999 2.143236 6.691883 6.953070 4.330549 0.000000 3.087185 4.562230 9.833127 5.811861 4.526393 2.164167 3.445599 6.954741 6.201527 1.088337 3.940722 8.469093 8.195636 7.562721 2.167444 3.430771 7.000592 5.627797 0.000000 4.747697 2.771712 9.097484 5.229862 4.039324 3.435928 2.164411 5.451751 6.459670 3.941357 1.089012 7.776767 6.789076 7.627905 3.436998 2.174514 4.770554 6.660358 5.029693 0.000000 6.169614 5.037705 2.681237 3.418713 4.616695 7.082526 6.435187 2.148738 3.897802 8.461839 7.376619 2.177121 1.086580 3.438056 9.175989 8.698927 2.478880 4.990467 9.084097 7.209549 0.000000 5.091902 5.820117 2.678875 3.414668 4.639401 6.699362 6.867578 3.893760 2.149171 7.900798 8.209894 2.176115 3.437226 1.086490 9.071914 9.203551 4.988233 2.460872 8.055325 8.567774 4.339729 0.000000 4.980684 5.292234 11.476582 7.274202 5.835603 3.378737 3.876288 8.159391 7.994335 2.154442 3.417762 10.075604 9.519592 9.378043 1.089071 2.160254 7.892093 7.610153 2.494660 4.325691 10.255896 10.023894 0.000000 5.587806 4.644969 11.178468 7.057039 5.659912 3.862884 3.391266 7.580494 8.097554 3.418562 2.151134 9.801313 8.962766 9.407639 2.159545 1.090044 7.030641 8.012503 4.318290 2.505080 9.499704 10.234298 2.471377 0.000000 7.412047 6.966625 1.007270 4.780185 6.206526 8.690543 8.326264 4.008372 4.494238 10.051152 9.438777 2.078451 2.632510 3.327665 10.970042 10.695461 4.731574 5.439662 10.486254 9.412995 2.458707 3.656449 12.026472 11.585964 0.000000 7.085621 7.200332 1.007153 4.779174 6.213118 8.571141 8.459716 4.491324 4.010609 9.871335 9.703115 2.078732 3.327264 2.633504 10.936032 10.858648 5.448023 4.717674 10.153023 9.846589 3.657469 2.458381 11.949739 11.827112 1.688807 0.000000 1.8354035 0.2205418 0.1986033 -9.93578 -9.93243 -9.91410 -9.91084 -9.91067 -9.90720 -9.90566 -9.90486 -9.90454 -9.90325 -9.90201 -7.70903 -5.73068 -5.72599 -5.72016 -0.88998 -0.85529 -0.78618 -0.77417 -0.73509 -0.69852 -0.68793 -0.67292 -0.65068 -0.58359 -0.56874 -0.54651 -0.53636 -0.51341 -0.48267 -0.47964 -0.44993 -0.43421 -0.43378 -0.40150 -0.39815 -0.39062 -0.38453 -0.38185 -0.37373 -0.35189 -0.34708 -0.33355 -0.32406 -0.31531 -0.30750 -0.29411 -0.27723 -0.26677 -0.23458 -0.22166 -0.21757 -0.20555 -0.17828 -0.07107 -0.04018 -0.03142 -0.01879 0.00781 0.02136 0.05486 0.06741 0.09920 0.10403 0.11071 0.11606 0.12193 0.13676 0.14860 0.15135 0.15492 0.15722 0.16001 0.18345 0.18890 0.21453 0.21882 0.22477 0.23230 0.24973 0.26258 0.26673 0.26952 0.27659 0.28908 0.30151 0.30741 0.32763 0.32782 0.33408 0.33696 0.33898 0.34649 0.34804 0.36377 0.36770 0.37247 0.37538 0.38352 0.38508 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22734 0.97800 1.00641 1.08155 0.85646 1.79139 1.79905 1.80675 0.21123 0.21000 0.20940 0.61873 0.71683 0.80786 0.29205 0.55235 0.84646 1.15971 0.83032 0.88088 0.75296 0.93126 1.10953 0.89481 -0.03883 0.22838 0.27804 1.15912 0.83126 0.82228 0.76914 0.95022 0.99989 1.18924 0.18931 0.20225 0.53355 1.17424 0.81389 0.74922 0.41462 0.89203 0.92269 0.83517 -0.20200 -0.27015 0.16262 1.17447 0.81376 0.76310 0.64881 0.94656 0.81915 0.80143 -0.06845 0.20396 0.27031 1.17430 0.81384 0.74652 0.62931 0.90738 0.90131 0.83343 0.00754 0.06113 0.27513 1.17438 0.81393 0.76897 0.32175 0.86871 0.90251 0.82216 -0.04010 -0.12156 0.19915 1.17438 0.81396 0.75572 0.54949 0.93444 0.92786 0.75334 0.09891 0.15778 0.21344 1.17436 0.81398 0.75295 0.54746 0.93311 0.92436 0.76676 0.06043 0.13560 0.22724 1.17432 0.81409 0.74994 0.52710 0.90548 0.94707 0.78714 -0.02099 0.16663 0.22309 1.17435 0.81406 0.75360 0.53762 0.91880 0.94441 0.76787 0.02239 0.19648 0.23028 1.17445 0.81407 0.77192 0.31355 0.82983 0.94483 0.78310 -0.06478 -0.16137 0.15922 1.17429 0.81411 0.74495 0.53076 0.92786 0.90764 0.81609 0.11355 0.11453 0.25717 1.17428 0.81411 0.74476 0.52883 0.92801 0.90693 0.81704 0.12902 0.11464 0.25197 1.17438 0.81415 0.75570 0.51586 0.93747 0.91315 0.76856 0.13458 -0.00966 0.23836 1.17438 0.81415 0.75550 0.50517 0.93429 0.91857 0.77046 0.08042 0.01860 0.24367 0.51264 0.22091 0.51613 0.24328 0.51715 0.23506 0.51482 0.22331 0.51870 0.24987 0.51887 0.25127 0.51840 0.25007 0.51826 0.24990 0.50354 0.19990 0.50371 0.20033 -3.2903 -0.8383 1.0161 3.5442 -59.8454 -92.0288 -106.5729 0.3726 -5.0972 2.4566 26.3036 -5.8797 -20.4239 0.3726 -5.0972 2.4566 -148.5947 36.2549 -1.6545 -11.5543 4.5465 33.7793 -2.9635 11.3686 -0.1553 -16.7718 -4383.4336 -773.6983 -155.4961 71.9094 -227.8954 35.4476 14.5836 -29.1305 9.1652 -971.4575 -1163.8017 -171.3564 31.3204 -10.0752 13.3099 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 0 216.21749999999992 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705016 0.000000 6.890453 6.555962 0.000000 2.906906 2.477240 4.256305 0.000000 1.884715 1.322326 5.714383 1.458579 0.000000 1.809069 2.401299 8.211630 3.972830 2.543849 0.000000 2.673557 1.403130 7.882551 3.682727 2.276090 1.436398 0.000000 4.230418 2.935546 3.728436 1.426881 2.489222 4.986955 4.326276 0.000000 3.206415 3.763212 3.729156 1.422858 2.528900 4.723923 4.791371 2.443355 0.000000 2.897413 3.713411 9.586738 5.366225 3.948992 1.407575 2.481589 6.392505 6.024898 0.000000 4.026878 2.501177 9.044754 4.956890 3.624055 2.463991 1.416204 5.367542 6.152945 2.869392 0.000000 5.543561 5.191423 1.391458 2.864848 4.322988 6.823450 6.501566 2.457140 2.456477 8.202842 7.688429 0.000000 5.368010 4.335502 2.451160 2.462302 3.782296 6.319192 5.723317 1.400281 2.820576 7.726616 6.759659 1.428753 0.000000 4.603275 4.938658 2.450692 2.462624 3.811300 6.115428 6.086631 2.822736 1.402727 7.426555 7.403952 1.427297 2.454631 0.000000 4.161264 4.224925 10.544189 6.288043 4.829813 2.421032 2.826243 7.115979 7.137596 1.414352 2.461133 9.152772 8.501319 8.522075 0.000000 4.602356 3.756708 10.302611 6.118007 4.700849 2.808327 2.435279 6.681982 7.190024 2.466401 1.408710 8.927241 8.081484 8.510735 1.421114 0.000000 4.554038 2.585583 4.620329 2.170457 2.674618 4.909308 3.967309 1.094471 3.429201 6.273580 4.779237 3.453277 2.172766 3.917073 6.791988 6.159205 0.000000 2.726416 4.092032 4.605894 2.186314 2.770611 4.457321 4.853650 3.442893 1.096662 5.623691 6.265482 3.442748 3.917191 2.157898 6.863739 7.132330 4.340920 0.000000 3.131267 4.587680 10.013254 5.902386 4.575609 2.186699 3.478821 7.063920 6.336740 1.094242 3.963604 8.653740 8.337051 7.730265 2.183433 3.458342 7.076719 5.758488 0.000000 4.839240 2.760648 9.051971 5.205984 4.048961 3.452246 2.170195 5.323685 6.523489 3.963217 1.093953 7.747824 6.665272 7.664197 3.462147 2.192009 4.549860 6.802867 5.057453 0.000000 6.349085 4.988330 2.690964 3.453380 4.655123 7.145970 6.391240 2.166664 3.917370 8.548656 7.281217 2.188428 1.096794 3.450144 9.210887 8.653200 2.504702 5.013985 9.230401 7.030565 0.000000 5.171574 5.899295 2.692532 3.452628 4.695358 6.821800 6.960230 3.919311 2.168895 8.060328 8.318455 2.188065 3.450875 1.096578 9.242825 9.353781 5.013627 2.479289 8.236898 8.650305 4.360451 0.000000 5.062088 5.320125 11.600276 7.345263 5.890103 3.415039 3.921551 8.205328 8.134855 2.172211 3.448018 10.209109 9.587339 9.529384 1.095370 2.183034 7.886679 7.787412 2.506010 4.363756 10.305293 10.207231 0.000000 5.696676 4.661571 11.213285 7.089465 5.704827 3.903569 3.429189 7.536666 8.217680 3.451598 2.170457 9.852891 8.926476 9.513486 2.180009 1.095350 6.912310 8.203535 4.353856 2.526969 9.416869 10.385840 2.504533 0.000000 7.630011 6.982370 1.016137 4.856290 6.289947 8.826381 8.355034 4.058189 4.554063 10.222455 9.424545 2.102293 2.666440 3.374905 11.093955 10.736645 4.781098 5.502262 10.723396 9.317432 2.472748 3.705767 12.168828 11.592314 0.000000 7.268087 7.262964 1.016154 4.858074 6.304051 8.725529 8.537145 4.555173 4.061982 10.064940 9.764022 2.103116 3.376200 2.668141 11.106957 10.971380 5.515439 4.764290 10.397165 9.849530 3.704389 2.476871 12.138148 11.920987 1.743610 0.000000 1.7374574 0.2173588 0.1931909 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6344 LenP2D= 20881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.81D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1007.76537135000 -1007.73317849814 0.032192851863 -1007.94873641257 -0.215557914436 -1008.02332799644 -0.074591583866 -1008.05799960842 -0.034671611982 -1008.06131732324 -0.003317714821 -1008.06186982128 -0.000552498042 -1008.06189347740 -0.000023656119 -1008.06191418878 -0.000020711374 -1008.06194455211 -0.000030363332 -1008.06194449930 0.000000052803 -1008.06194467324 -0.000000173934 -1008.06194473868 -0.000000065439 -1008.06194476456 -0.000000025886 -1008.06194476529 -0.000000000722 -1008.06194476529 -0.000000000008 -1008.06194476531 -0.000000000015 -1008.06194477 17 1.004603555985e+03 -4.488031397985e+03 1.413522978904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29450372e+00 -3.29827729e-01 3.99777813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015144704 -0.041142615 0.006618725 0.017267617 0.018078014 -0.001272474 0.008161518 -0.001536289 0.005246348 0.006995604 0.004248327 -0.001001716 -0.001529379 -0.003016280 -0.000490772 0.001072751 0.010989604 -0.002609175 -0.016949498 0.012504811 -0.001802246 0.006050807 0.008916920 0.001476589 0.002693753 -0.007689850 0.000623564 0.003854733 -0.010911104 0.001782834 -0.003467651 0.006279774 -0.001112438 -0.016705182 0.000872398 -0.004000283 -0.002002154 -0.000286160 -0.000851303 -0.003097002 0.000553880 0.000110107 0.010156982 -0.002386287 0.000617449 0.010173732 0.006836248 -0.001115299 0.001455338 -0.000970108 0.000024828 0.001961604 -0.001395422 -0.000390097 0.001215874 -0.003882922 0.000678329 -0.001231214 0.002745523 -0.000529306 -0.003944635 0.004992415 0.001337605 -0.004250966 -0.004685619 -0.001709417 0.003843692 -0.001971240 0.000435713 0.002970353 0.002233321 -0.000360391 -0.004385569 0.011290800 0.001963869 -0.005166405 -0.010668141 -0.003671042 0.041142615 0.007802324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.07233658050 -1008.07236532936 -0.000028748857 -1008.07236233501 0.000002994350 -1008.07236609770 -0.000003762688 -1008.07236622759 -0.000000129893 -1008.07236624153 -0.000000013940 -1008.07236624393 -0.000000002397 -1008.07236624401 -0.000000000087 -1008.07236624402 -0.000000000010 -1008.07236624403 -0.000000000006 -1008.07236624 10 1.003888957596e+03 -4.461558707982e+03 1.400791727137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.07226 0.12890 0.24145 1.17436 0.81411 0.75031 0.54375 0.89688 0.94561 0.77697 -0.01211 0.15830 0.23192 1.17438 0.81408 0.75288 0.54708 0.91171 0.94153 0.76250 0.01898 0.19260 0.23834 1.17446 0.81410 0.77129 0.31096 0.82909 0.95235 0.76774 -0.06581 -0.23608 0.18006 1.17431 0.81412 0.74290 0.55062 0.91938 0.90702 0.80935 0.11877 0.10174 0.27122 1.17431 0.81414 0.74296 0.54516 0.92079 0.90315 0.81274 0.14780 0.09213 0.26941 1.17442 0.81417 0.75525 0.52786 0.93100 0.90836 0.76174 0.13782 -0.01844 0.25052 1.17441 0.81417 0.75527 0.51689 0.92629 0.91764 0.76201 0.07067 0.02433 0.25355 0.51182 0.21607 0.51522 0.25371 0.51448 0.24236 0.51292 0.23139 0.51478 0.26423 0.51485 0.26500 0.51545 0.25714 0.51559 0.25614 0.49457 0.19425 0.49467 0.19476 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 S N N C C C C C C C C C C C C C H H H H H H H H H H 0.203383 -0.040233 -0.685208 0.545975 -0.372573 -0.336350 0.324716 -0.385563 -0.352436 -0.280117 -0.354069 0.501830 -0.409426 -0.422585 -0.242709 -0.215232 0.272109 0.231070 0.243161 0.255685 0.220988 0.220155 0.227414 0.228267 0.311172 0.310577 0.00000 -1.58647294e+00 -1.12536704e-01 -1.55666502e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0324 -0.2860 -0.0396 4.0427 -55.0845 -90.9983 -108.2587 -1.2142 0.2233 0.8196 29.6960 -6.2178 -23.4782 -1.2142 0.2233 0.8196 -189.0944 47.8892 4.5270 -15.8721 18.8702 0.0119 -2.4719 15.2716 1.4270 -0.8796 -4212.6195 -838.0015 -124.4185 1.0485 5.5336 37.6560 -12.4490 -5.4306 -19.9191 -974.0829 -1204.1901 -187.3420 10.6007 -1.2279 15.2030 0 -1008.0723662 4.433E-9 8.464E-5 22.0782664,-4.6227948,-17.4554716,-0.9027141,0.1660296,0.6093309 C01 [X(C13H10N2S1)] -1.5864729 -0.1125367 -0.0155667 @ 0.000032108 0.000237035 0.000019906 0.000045515 0.000228130 -0.000000510 0.000020573 0.000001870 -0.000151793 -0.000052878 0.000099022 0.000000004 -0.000078791 -0.000469943 -0.000028104 -0.000122732 -0.000135008 -0.000044147 0.000140907 0.000034150 0.000055849 0.000025697 0.000036552 -0.000012479 0.000013119 -0.000007475 0.000013987 0.000083429 0.000081167 -0.000009491 -0.000036263 -0.000056176 0.000004919 -0.000257844 0.000022053 0.000046703 0.000008670 -0.000002636 -0.000006342 0.000014439 -0.000013383 0.000010647 -0.000025963 -0.000029317 0.000011815 0.000055206 0.000040153 -0.000012549 -0.000002302 -0.000026826 0.000000006 -0.000010588 -0.000003502 -0.000001774 -0.000000215 -0.000016855 0.000000911 -0.000011228 0.000004230 -0.000002056 -0.000001579 0.000010390 0.000000523 -0.000003745 -0.000006989 -0.000003548 0.000009198 -0.000011093 -0.000000164 0.000000023 -0.000006243 0.000000760 0.000072426 -0.000064718 0.000057217 0.000082819 0.000055411 0.000049710 216.21749999999992 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000234475 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.21749999999992 0 1 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5777.inp" -scrdir="/scratch/" chk=000234475-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 000234475 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000482 0.000089 0.018523 0.006283 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.760947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.8056839505 188 436 188 59 59 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 26 26 26 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 0 216.21749999999992 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705015 0.000000 6.890452 6.555962 0.000000 2.906906 2.477239 4.256305 0.000000 1.884715 1.322326 5.714383 1.458578 0.000000 1.809069 2.401299 8.211630 3.972830 2.543849 0.000000 2.673557 1.403130 7.882551 3.682728 2.276090 1.436398 0.000000 4.230418 2.935545 3.728437 1.426881 2.489222 4.986954 4.326276 0.000000 3.206415 3.763212 3.729156 1.422859 2.528900 4.723923 4.791371 2.443355 0.000000 2.897413 3.713411 9.586738 5.366225 3.948992 1.407575 2.481589 6.392504 6.024898 0.000000 4.026877 2.501177 9.044754 4.956890 3.624055 2.463990 1.416203 5.367541 6.152945 2.869392 0.000000 5.543561 5.191422 1.391458 2.864847 4.322987 6.823449 6.501566 2.457141 2.456477 8.202841 7.688429 0.000000 5.368009 4.335502 2.451160 2.462302 3.782295 6.319192 5.723317 1.400281 2.820577 7.726616 6.759658 1.428753 0.000000 4.603276 4.938658 2.450692 2.462624 3.811300 6.115428 6.086631 2.822737 1.402727 7.426555 7.403952 1.427296 2.454631 0.000000 4.161264 4.224925 10.544188 6.288043 4.829812 2.421031 2.826243 7.115978 7.137596 1.414352 2.461133 9.152771 8.501318 8.522075 0.000000 4.602356 3.756709 10.302611 6.118007 4.700849 2.808327 2.435279 6.681982 7.190024 2.466401 1.408710 8.927240 8.081484 8.510735 1.421114 0.000000 4.554038 2.585583 4.620330 2.170458 2.674618 4.909308 3.967309 1.094471 3.429201 6.273580 4.779237 3.453277 2.172767 3.917074 6.791987 6.159205 0.000000 2.726416 4.092032 4.605893 2.186314 2.770611 4.457321 4.853650 3.442893 1.096662 5.623691 6.265481 3.442747 3.917191 2.157898 6.863739 7.132330 4.340920 0.000000 3.131268 4.587680 10.013255 5.902386 4.575610 2.186700 3.478821 7.063920 6.336740 1.094242 3.963604 8.653740 8.337051 7.730265 2.183433 3.458342 7.076719 5.758489 0.000000 4.839239 2.760649 9.051971 5.205984 4.048961 3.452246 2.170195 5.323684 6.523489 3.963217 1.093953 7.747824 6.665273 7.664197 3.462146 2.192009 4.549859 6.802867 5.057453 0.000000 6.349084 4.988329 2.690965 3.453379 4.655122 7.145970 6.391240 2.166664 3.917370 8.548655 7.281216 2.188428 1.096794 3.450144 9.210886 8.653199 2.504702 5.013984 9.230401 7.030565 0.000000 5.171574 5.899295 2.692531 3.452629 4.695358 6.821801 6.960230 3.919312 2.168895 8.060328 8.318455 2.188064 3.450875 1.096578 9.242825 9.353782 5.013627 2.479289 8.236898 8.650305 4.360450 0.000000 5.062087 5.320125 11.600276 7.345263 5.890104 3.415039 3.921551 8.205328 8.134855 2.172211 3.448018 10.209108 9.587339 9.529384 1.095370 2.183034 7.886679 7.787412 2.506009 4.363756 10.305292 10.207231 0.000000 5.696676 4.661571 11.213285 7.089465 5.704827 3.903569 3.429189 7.536666 8.217680 3.451599 2.170458 9.852891 8.926476 9.513487 2.180009 1.095350 6.912310 8.203535 4.353856 2.526970 9.416869 10.385840 2.504534 0.000000 7.630012 6.982370 1.016137 4.856291 6.289948 8.826381 8.355035 4.058190 4.554064 10.222455 9.424545 2.102294 2.666441 3.374905 11.093955 10.736645 4.781099 5.502262 10.723397 9.317433 2.472749 3.705767 12.168828 11.592315 0.000000 7.268087 7.262963 1.016154 4.858074 6.304051 8.725529 8.537146 4.555174 4.061983 10.064940 9.764021 2.103116 3.376200 2.668141 11.106957 10.971380 5.515440 4.764289 10.397166 9.849530 3.704389 2.476871 12.138148 11.920987 1.743610 0.000000 C13H10N2S 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 0 216.21749999999992 AuxInfo=1/0/N:16,15,11,10,8,9,13,14,4,12,7,6,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26SN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2s4;s1;s2s6;s4;s4;s6;s7;s3;s8s12;s9s12;s10;s11s15;s8;s9;s10;s11;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7374577 0.2173588 0.1931909 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= 7260 NPrTT= 36950 LenC2= 6344 LenP2D= 20881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.81D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1007.78466828491 -1007.70034068436 0.084327600547 -1007.94250339936 -0.242162714998 -1008.02562367420 -0.083120274835 -1008.06696407894 -0.041340404739 -1008.07117348842 -0.004209409482 -1008.07226076937 -0.001087280947 -1008.07230227944 -0.000041510074 -1008.07234068149 -0.000038402053 -1008.07236324102 -0.000022559530 -1008.07236298009 0.000000260937 -1008.07236343702 -0.000000456929 -1008.07236346898 -0.000000031962 -1008.07236351772 -0.000000048745 -1008.07236351935 -0.000000001625 -1008.07236351949 -0.000000000144 -1008.07236351949 0.000000000000 -1008.07236351948 0.000000000009 -1008.07236352 18 1.003888923957e+03 -4.461558689069e+03 1.400791717642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 1.41D+03 3.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 1.85D+02 2.78D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 1.12D+00 1.68D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 8.73D-04 4.24D-03. 67 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 1.62D-07 4.89D-05. 15 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 1.91D-11 4.59D-07. 2 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 1.97D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.641 -5.076 166.228 -0.019 -0.032 63.831 752.870 -25.041 403.828 -0.114 0.014 94.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.400S 2017-12-18T14:53:55.000+01:00 -88.10537 -14.02270 -13.99782 -9.96691 -9.96335 -9.93818 -9.93682 -9.91692 -9.91384 -9.91258 -9.90882 -9.90842 -9.90752 -9.90719 -9.90521 -9.90484 -7.70667 -5.72847 -5.72457 -5.71774 -0.88078 -0.85418 -0.77781 -0.76600 -0.72100 -0.69385 -0.68253 -0.66631 -0.64590 -0.58248 -0.56638 -0.54255 -0.53431 -0.50834 -0.48431 -0.48333 -0.44913 -0.43117 -0.42732 -0.39907 -0.39444 -0.38577 -0.37902 -0.37362 -0.37333 -0.34944 -0.34781 -0.33339 -0.32140 -0.31224 -0.30674 -0.29302 -0.27577 -0.26117 -0.23147 -0.22072 -0.21981 -0.20372 -0.17515 -0.07651 -0.04063 -0.03367 -0.01746 -0.01136 0.02323 0.04478 0.04755 0.09479 0.09939 0.10640 0.11615 0.11841 0.13539 0.14442 0.14816 0.15355 0.15597 0.15919 0.17906 0.19023 0.21012 0.21752 0.22174 0.22884 0.25078 0.25919 0.26633 0.26701 0.27898 0.28272 0.30046 0.30723 0.32263 0.32805 0.33707 0.33800 0.33975 0.34806 0.35122 0.35765 0.36249 0.36597 0.37599 0.38086 0.38124 0.38458 0.38784 0.40371 0.40789 0.41572 0.41964 0.42075 0.42458 0.43046 0.43910 0.44496 0.46348 0.47198 0.47241 0.49361 0.50354 0.52368 0.52982 0.53886 0.57831 0.58756 0.60495 0.61178 0.61300 0.61797 0.63703 0.64435 0.64933 0.65828 0.66927 0.68725 0.70174 0.72642 0.75367 0.77113 0.79804 0.84290 0.88823 0.89695 0.91153 0.92147 0.94134 0.96402 0.97568 0.98628 1.00058 1.01124 1.03206 1.04165 1.05814 1.12672 1.13490 1.14442 1.17404 1.20618 1.21685 1.24261 1.28286 1.38422 1.40586 1.46012 1.46697 1.50751 5.10528 5.14929 5.27643 7.52653 22.27126 22.36932 22.51040 22.54169 22.57127 22.57260 22.59286 22.64751 22.66726 22.70015 22.71636 22.77524 22.78174 31.47841 31.57042 191.80245 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 S N N C C C C C C C C C C C C C H H H H H H H H H H 0.203390 -0.040233 -0.685225 0.545887 -0.372595 -0.336368 0.324714 -0.385529 -0.352401 -0.280100 -0.354061 0.501848 -0.409416 -0.422558 -0.242709 -0.215242 0.272106 0.231063 0.243164 0.255691 0.220985 0.220149 0.227414 0.228273 0.311174 0.310579 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 S N N C C C C C C C C C C C C C 0.203390 -0.040233 -0.063473 0.545887 -0.372595 -0.336368 0.324714 -0.113424 -0.121337 -0.036936 -0.098371 0.501848 -0.188431 -0.202409 -0.015295 0.013032 0.00000 1.58438003e+00 -1.40318711e-01 7.11443072e-03 3.79640560e+02 -5.07569792e+00 1.66227819e+02 -1.86748504e-02 -3.17533024e-02 6.38314255e+01 -4.6134 -2.7423 -0.0006 0.0016 0.0026 4.3897 41.9752 50.8189 88.0178 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 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 41.9386 50.8009 88.0165 123.8653 187.3241 242.0605 249.7869 272.5837 346.0024 368.5484 396.8960 401.3130 404.6957 406.6666 436.5219 485.6615 502.4710 528.7314 551.7861 607.7485 611.3154 624.2499 651.2569 680.5291 731.9151 738.6678 764.0835 811.0208 813.1159 837.6676 843.4106 861.1603 900.0690 942.4765 947.0692 980.3017 981.0434 998.8299 1015.4330 1019.1716 1042.0420 1116.2512 1134.2151 1167.7871 1187.0226 1201.5142 1254.7554 1293.2840 1315.6781 1327.2032 1374.4913 1381.3899 1432.3763 1443.1953 1449.9844 1495.1987 1541.2915 1564.8715 1570.8439 1606.7265 1632.4624 1645.4504 3120.2247 3123.7600 3133.5099 3143.2505 3147.8955 3162.8366 3165.2888 3173.4659 3560.2751 3700.0699 4.2165 5.3826 5.5009 5.2664 5.7796 7.4949 5.1696 5.2910 4.7849 4.3236 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