Gaussian 09 GINC-KIMIK2027 CBGUSER 000276381 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18321.inp" -scrdir="/scratch/" chk=000276381.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 000276381 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 3 5 22 4 6 23 5 7 12 6 8 13 14 15 16 17 9 18 19 10 20 21 11 24 25 11 26 27 28 29 1.4975 1.4928 1.021 1.4975 1.4928 1.021 1.5224 1.5158 1.1 1.5224 1.5158 1.1 1.0887 1.0937 1.0887 1.0937 1.5346 1.1117 1.1082 1.5346 1.1082 1.1117 1.5341 1.1067 1.1079 1.5341 1.1067 1.1079 1.108 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 14 2 2 4 4 16 3 3 3 9 9 18 4 4 4 10 10 20 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 22 23 23 7 12 7 12 12 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 115.1048 114.8664 115.1058 114.8667 116.2715 119.362 120.3656 118.13 113.3036 116.2678 119.3568 120.3621 118.1268 113.313 121.6193 114.9812 120.4786 120.3764 111.104 121.6199 114.9798 120.4798 120.3757 111.1041 112.5456 109.7647 109.0087 109.6498 109.7543 105.8989 112.5479 109.016 109.7575 109.7549 109.6516 105.8938 112.1909 110.1438 108.7514 109.8791 109.9399 105.7261 112.186 110.144 108.7551 109.8813 109.9388 105.7264 111.8235 110.0023 110.1081 110.1129 110.0032 104.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 22 23 23 23 23 7 7 12 12 1 1 1 5 5 5 12 12 12 8 8 13 13 2 2 2 6 6 6 13 13 13 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 5 5 4 4 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 12 14 15 8 13 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 16 17 16 17 10 20 21 10 20 21 10 20 21 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 142.9536 1.3341 -3.0135 -141.8919 142.9563 1.3324 -3.0135 -141.8909 -144.543 1.4779 1.8799 147.9009 -108.3577 14.0582 129.6316 -176.5336 -54.1177 61.4556 35.543 157.9589 -86.4677 -144.546 1.4761 1.8853 147.9074 -108.7384 129.2434 13.6761 -176.9113 61.0705 -54.4968 35.1611 -86.8571 157.5756 59.5414 -63.1961 -178.6261 -62.9393 174.3232 58.8932 -178.8709 58.3916 -57.0384 59.657 -63.08 -178.5126 -178.744 58.519 -56.9136 -62.8173 174.4457 59.0131 168.4917 45.8104 -68.8924 -68.6213 168.6974 53.9946 47.3403 -75.341 169.9562 168.6131 -68.7686 45.9374 -68.5015 54.1168 168.8228 47.4611 170.0794 -75.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4911 LenP2D= 16558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.28D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00307 0.00313 0.00315 0.00554 0.00575 0.01879 0.02036 0.02282 0.02393 0.03229 0.03293 0.03380 0.03427 0.03461 0.03469 0.03556 0.03634 0.03926 0.04402 0.04636 0.04763 0.04830 0.04884 0.04967 0.05176 0.08331 0.08377 0.08417 0.08448 0.08493 0.09118 0.11546 0.11602 0.12126 0.12187 0.12274 0.12277 0.12325 0.12451 0.14277 0.15273 0.15999 0.16088 0.17800 0.18222 0.19998 0.21912 0.21952 0.22049 0.23047 0.26359 0.26902 0.28737 0.28982 0.29004 0.29056 0.29195 0.29603 0.30359 0.30775 0.31816 0.32388 0.32418 0.32526 0.32793 0.32816 0.32823 0.32840 0.32875 0.32949 0.33060 0.33259 0.33685 0.33688 0.34389 0.34471 0.34968 0.35588 0.44153 0.44180 RFO step: Lambda= 0.00000000D+00. 1 2 0.00030933 0.00000007 0.00000004 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.88364 2.87713 1.96221 2.88363 2.87716 1.96221 2.86503 2.87453 2.08080 2.86502 2.87453 2.08081 2.07425 2.07014 2.07425 2.07014 2.92895 2.09277 2.09676 2.92891 2.09676 2.09276 2.92068 2.09917 2.09765 2.92062 2.09920 2.09769 2.09144 2.09148 1.94800 1.94346 1.94790 1.94342 2.02405 2.03769 2.13072 2.02372 2.00557 2.02421 2.03768 2.13094 2.02364 2.00538 2.08381 1.99480 2.06305 2.08069 2.00203 2.08377 1.99484 2.06295 2.08085 2.00200 1.97685 1.87849 1.90705 1.91358 1.91242 1.87236 1.97668 1.90699 1.87857 1.91235 1.91380 1.87236 1.98362 1.91204 1.89554 1.90521 1.91147 1.85130 1.98379 1.91189 1.89567 1.90506 1.91157 1.85119 1.96723 1.90644 1.92168 1.92160 1.90655 1.83580 2.50502 0.05510 -0.07652 -2.54299 2.50483 0.05503 -0.07651 -2.54293 -2.56215 0.01212 0.03984 2.61411 -1.61359 0.50467 2.53241 -2.82702 -0.70875 1.31899 0.84904 2.96731 -1.28814 -2.56205 0.01225 0.03981 2.61411 -1.61410 2.53215 0.50439 -2.82768 1.31857 -0.70919 0.84848 -1.28846 2.96696 0.93292 -1.20332 3.06509 -1.16549 2.98145 0.96667 3.06711 0.93087 -1.08391 0.93337 -1.20268 3.06587 3.06732 0.93128 -1.08336 -1.16518 2.98196 0.96732 2.94373 0.80180 -1.20583 -1.19945 2.94180 0.93417 0.82041 -1.32153 2.95403 2.94631 -1.20345 0.80419 -1.19706 0.93636 2.94401 0.82263 2.95606 -1.31948 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00003 0.00002 0.00004 -0.00015 -0.00015 -0.00018 -0.00017 -0.00017 -0.00020 -0.00017 -0.00017 -0.00020 0.00010 0.00011 0.00010 0.00017 0.00018 0.00017 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00011 0.00012 0.00010 0.00018 0.00019 0.00017 0.00025 0.00027 0.00023 0.00023 0.00025 0.00021 0.00024 0.00026 0.00022 0.00023 0.00021 0.00026 0.00021 0.00020 0.00024 0.00022 0.00020 0.00025 0.00001 -0.00005 -0.00002 0.00001 -0.00006 -0.00002 0.00002 0.00006 0.00000 0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00012 0.00003 0.00011 0.00001 -0.00001 0.00006 -0.00010 0.00003 0.00003 -0.00002 0.00008 -0.00010 0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00003 -0.00002 0.00001 0.00004 -0.00004 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00020 -0.00026 0.00002 -0.00003 -0.00020 -0.00025 0.00004 0.00001 0.00002 -0.00006 0.00002 -0.00007 0.00001 0.00009 0.00012 0.00001 0.00009 0.00013 0.00005 0.00013 0.00017 0.00004 -0.00003 0.00003 -0.00004 -0.00003 0.00007 0.00003 -0.00004 0.00007 0.00003 0.00001 0.00011 0.00007 -0.00005 -0.00009 -0.00008 -0.00014 -0.00017 -0.00017 -0.00015 -0.00018 -0.00017 -0.00008 -0.00011 -0.00011 -0.00016 -0.00019 -0.00019 -0.00015 -0.00019 -0.00018 -0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 -0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00007 0.00001 0.00002 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00005 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00012 0.00004 0.00012 0.00003 -0.00003 0.00009 -0.00013 0.00004 0.00005 -0.00005 0.00011 -0.00013 0.00002 0.00000 0.00002 -0.00009 0.00003 0.00002 0.00000 0.00002 -0.00009 0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00005 -0.00007 0.00007 -0.00001 -0.00001 -0.00002 -0.00007 0.00004 0.00007 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00007 -0.00023 -0.00029 0.00008 0.00000 -0.00024 -0.00028 0.00010 0.00004 0.00003 -0.00003 0.00003 -0.00003 -0.00014 -0.00008 -0.00002 -0.00014 -0.00009 -0.00003 -0.00010 -0.00005 0.00001 0.00005 0.00000 0.00005 0.00000 -0.00018 -0.00008 -0.00015 -0.00020 -0.00010 -0.00017 -0.00016 -0.00006 -0.00013 0.00004 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00006 -0.00008 0.00002 0.00000 -0.00001 -0.00005 -0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00023 0.00025 0.00019 0.00024 0.00026 0.00020 0.00026 0.00028 0.00022 0.00018 0.00016 0.00023 0.00019 0.00017 0.00024 0.00022 0.00020 0.00027 2.88364 2.87707 1.96220 2.88364 2.87710 1.96220 2.86505 2.87460 2.08081 2.86505 2.87460 2.08083 2.07425 2.07013 2.07425 2.07014 2.92899 2.09277 2.09672 2.92894 2.09671 2.09276 2.92067 2.09916 2.09764 2.92061 2.09920 2.09768 2.09142 2.09147 1.94802 1.94359 1.94794 1.94354 2.02408 2.03766 2.13081 2.02359 2.00560 2.02426 2.03763 2.13105 2.02351 2.00540 2.08381 1.99482 2.06296 2.08073 2.00205 2.08377 1.99485 2.06286 2.08089 2.00202 1.97685 1.87848 1.90702 1.91363 1.91235 1.87243 1.97667 1.90698 1.87855 1.91228 1.91384 1.87244 1.98363 1.91204 1.89552 1.90522 1.91146 1.85131 1.98379 1.91189 1.89565 1.90507 1.91156 1.85121 1.96725 1.90643 1.92164 1.92158 1.90654 1.83587 2.50479 0.05481 -0.07645 -2.54299 2.50459 0.05475 -0.07641 -2.54289 -2.56212 0.01209 0.03988 2.61408 -1.61373 0.50459 2.53240 -2.82716 -0.70885 1.31896 0.84894 2.96725 -1.28812 -2.56200 0.01225 0.03986 2.61412 -1.61428 2.53207 0.50424 -2.82788 1.31847 -0.70937 0.84831 -1.28852 2.96683 0.93297 -1.20329 3.06510 -1.16546 2.98147 0.96667 3.06706 0.93080 -1.08399 0.93339 -1.20268 3.06585 3.06727 0.93120 -1.08345 -1.16516 2.98196 0.96730 2.94396 0.80204 -1.20564 -1.19921 2.94207 0.93438 0.82066 -1.32125 2.95425 2.94648 -1.20329 0.80442 -1.19687 0.93654 2.94425 0.82285 2.95626 -1.31921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000954 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567852e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 3 5 22 4 6 23 5 7 12 6 8 13 14 15 16 17 9 18 19 10 20 21 11 24 25 11 26 27 28 29 1.526 1.5225 1.0384 1.526 1.5225 1.0384 1.5161 1.5211 1.1011 1.5161 1.5211 1.1011 1.0976 1.0955 1.0976 1.0955 1.5499 1.1074 1.1096 1.5499 1.1096 1.1074 1.5456 1.1108 1.11 1.5455 1.1108 1.1101 1.1067 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 4 6 1 1 5 5 7 2 2 6 6 8 1 1 3 3 14 2 2 4 4 16 3 3 3 9 9 18 4 4 4 10 10 20 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 22 23 23 7 12 7 12 12 8 13 8 13 13 14 15 14 15 15 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 111.6122 111.3523 111.6065 111.3496 115.9695 116.7512 122.0811 115.9504 114.9104 115.9785 116.7504 122.0936 115.9463 114.9 119.3935 114.2935 118.2042 119.215 114.7079 119.3911 114.2957 118.1985 119.2237 114.7063 113.2651 107.6298 109.2658 109.6403 109.5736 107.2781 113.2557 109.2627 107.6339 109.5696 109.6529 107.2786 113.6531 109.5519 108.6066 109.1605 109.5194 106.0715 113.6627 109.5433 108.6138 109.1518 109.5252 106.0653 112.7139 109.2312 110.104 110.0995 109.2375 105.1833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 22 23 23 23 23 7 7 12 12 1 1 1 5 5 5 12 12 12 8 8 13 13 2 2 2 6 6 6 13 13 13 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 5 5 4 4 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 12 14 15 8 13 16 17 14 15 14 15 9 18 19 9 18 19 9 18 19 16 17 16 17 10 20 21 10 20 21 10 20 21 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 143.5271 3.157 -4.3844 -145.7028 143.5161 3.1531 -4.3837 -145.6991 -146.8002 0.6945 2.2827 149.7775 -92.4522 28.9155 145.0967 -161.9762 -40.6085 75.5727 48.6464 170.0141 -73.8047 -146.7946 0.7021 2.2809 149.7776 -92.4812 145.0815 28.8992 -162.0142 75.5485 -40.6338 48.6141 -73.8232 169.9945 53.4524 -68.9451 175.6165 -66.7778 170.8246 55.3863 175.7323 53.3348 -62.1036 53.4781 -68.9084 175.6612 175.7447 53.3581 -62.0722 -66.7599 170.8536 55.4232 168.6633 45.9397 -69.0891 -68.7234 168.553 53.5242 47.0058 -75.7178 169.2534 168.8109 -68.9529 46.077 -68.5867 53.6495 168.6793 47.1334 169.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.048069 0.000000 1.497478 5.537015 0.000000 5.528985 1.497480 5.689646 0.000000 1.492799 6.486411 1.522372 6.850268 0.000000 6.484205 1.492796 6.855485 1.522379 7.897496 0.000000 2.559190 5.630032 1.515789 5.409979 2.635959 6.770182 0.000000 5.621769 2.559151 5.409861 1.515803 6.766541 2.635932 5.093445 0.000000 3.559113 5.046642 2.537042 4.516164 3.963533 5.963893 1.534649 3.901096 0.000000 5.039467 3.562474 4.515838 2.537083 5.961233 3.963721 3.900930 1.534644 2.540986 0.000000 3.526276 3.533261 3.037406 3.038494 4.444089 4.447525 2.546953 2.546875 1.534088 1.534086 0.000000 2.251139 5.615210 1.099954 5.766790 2.259760 6.887199 2.196973 5.250505 2.673502 4.422402 3.107397 0.000000 5.601494 2.251085 5.760531 1.099957 6.875158 2.259733 5.244768 2.197102 4.417976 2.671656 3.104502 6.013207 0.000000 2.262227 7.154174 2.276852 7.626346 1.088659 8.592497 3.558083 7.471672 4.782677 6.735678 5.253511 2.593540 7.757048 0.000000 2.191721 7.101745 2.279849 7.389331 1.093697 8.484295 2.865084 7.402476 4.363087 6.501163 4.989181 3.179773 7.262139 1.799660 0.000000 7.150658 2.262227 7.629661 2.276869 8.590049 1.088655 7.473137 3.558082 6.736402 4.781825 5.255666 7.767375 2.593514 9.330408 9.090371 0.000000 7.102669 2.191703 7.397668 2.279849 8.488363 1.093698 7.408152 2.865015 6.505166 4.363364 4.993506 7.277656 3.179767 9.097578 9.167308 1.799659 0.000000 2.588017 5.486783 2.161764 5.284469 2.879507 6.617096 1.111721 5.261472 2.176807 4.156568 2.819642 3.080394 4.938567 3.939683 2.817622 7.184152 7.386178 0.000000 3.338426 6.723145 2.149406 6.427844 2.917346 7.825624 1.108189 6.015079 2.175510 4.702243 3.501591 2.707900 6.213136 3.715914 2.911215 8.523891 8.450524 1.771721 0.000000 6.714943 3.336259 6.427642 2.149505 7.822269 2.914633 6.014987 1.108178 4.702263 2.175505 3.501510 6.218469 2.710772 8.522783 8.445276 3.714195 2.906372 6.198192 6.864443 0.000000 5.478038 2.586952 5.284456 2.161697 6.613846 2.881917 5.261595 1.111738 4.156859 2.176839 2.818581 4.944692 3.079564 7.183257 7.381167 3.942105 2.821924 5.577835 6.198385 1.771666 0.000000 1.020994 4.793484 2.140615 5.500450 2.133704 6.270911 3.387700 5.605715 4.141894 5.264081 3.842828 2.470329 5.751669 2.493362 2.994946 6.979288 6.786224 3.524799 4.203547 6.704853 5.284980 0.000000 4.792882 1.020994 5.507359 2.140628 6.271045 2.133704 5.613896 3.387691 5.271249 4.145371 3.849664 5.763548 2.470262 6.979944 6.783141 2.493371 2.994930 5.294257 6.713187 4.202383 3.522889 4.583205 0.000000 4.077583 5.609831 2.821770 5.087321 4.282021 6.482361 2.179400 4.186053 1.106722 2.860888 2.175521 2.541799 5.158376 4.908691 4.809562 7.350601 6.867823 3.095658 2.505406 4.885767 4.250520 4.529711 5.973978 0.000000 4.450362 5.563044 3.479613 4.783578 4.784753 6.296018 2.162349 4.191354 1.107911 2.695197 2.177190 3.724429 4.477071 5.664606 4.990468 6.972222 6.891044 2.488061 2.475803 4.824816 4.680240 5.125084 5.768256 1.765494 0.000000 5.601963 4.079861 5.085708 2.820888 6.478105 4.279692 4.184528 2.179400 2.859913 1.106726 2.175550 5.161283 2.539719 7.348168 6.861903 4.904951 4.806749 4.248468 4.884650 2.506229 3.095764 5.966555 4.532735 3.354140 2.578389 0.000000 5.557719 4.453466 4.784809 3.479646 6.296346 4.784876 4.192263 2.162385 2.696029 1.107901 2.177167 4.482439 3.722930 6.974770 6.890673 5.663698 4.990672 4.680758 4.825727 2.475048 2.488935 5.762317 5.128336 2.580341 2.828279 1.765492 0.000000 3.282717 3.144870 3.208290 2.778119 4.383458 4.147964 2.693377 2.872963 2.178028 2.179442 1.107963 3.591018 2.594665 5.299592 4.788913 4.796032 4.894836 2.516912 3.728956 3.866665 3.300196 3.670605 3.190173 3.087661 2.620710 2.479317 3.091798 0.000000 3.139358 3.292824 2.778276 3.211846 4.146012 4.391202 2.874008 2.694152 2.179360 2.178017 1.107935 2.598614 3.590407 4.795137 4.892276 5.306422 4.798043 3.303124 3.866852 3.728973 2.516196 3.184169 3.679885 2.478439 3.091619 3.087816 2.619800 1.752640 0.000000 1.7829187 0.4565434 0.3809508 -9.91363 -9.88142 -9.88135 -9.88069 -9.88067 -9.87373 -0.86956 -0.86949 -0.72372 -0.68770 -0.62983 -0.58988 -0.57551 -0.55331 -0.53228 -0.50309 -0.49452 -0.46754 -0.46652 -0.41063 -0.39619 -0.39248 -0.36345 -0.36247 -0.36054 -0.32972 -0.32438 -0.30995 -0.30413 -0.29468 -0.28515 -0.27875 -0.27119 -0.26468 -0.26314 -0.24605 -0.18167 -0.18154 0.06566 0.07286 0.07758 0.07964 0.09033 0.09669 0.09829 0.10092 0.11789 0.12474 0.13406 0.14620 0.14626 0.15624 0.16147 0.16410 0.17220 0.17902 0.18807 0.19311 0.20500 0.21476 0.22368 0.22661 0.23027 0.24969 0.25586 0.26439 0.26999 0.29165 0.29568 0.30059 0.30995 0.31329 0.32107 0.33006 0.34690 0.35007 0.36606 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-0.03630 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15977 0.83048 0.87537 0.84604 0.91297 0.89850 1.12706 0.19723 0.13959 0.37483 1.15977 0.83047 0.87540 0.84601 0.91277 0.89807 1.12763 0.19695 0.14046 0.37459 1.17433 0.81421 0.74874 0.52301 0.87374 0.80577 0.92573 0.07493 -0.01272 0.15939 1.17433 0.81421 0.74875 0.52315 0.87413 0.80477 0.92634 0.07455 -0.01281 0.15971 1.17425 0.81437 0.74390 0.61393 0.81388 0.88726 0.95740 0.08330 0.17014 0.24498 1.17425 0.81437 0.74392 0.61387 0.81438 0.88616 0.95799 0.08326 0.16866 0.24641 1.17429 0.81418 0.72726 0.62433 0.89232 0.88665 0.88945 0.13868 0.09870 0.16425 1.17429 0.81418 0.72726 0.62434 0.89223 0.88753 0.88871 0.13821 0.10030 0.16282 1.17429 0.81421 0.72293 0.62717 0.86847 0.88519 0.90863 0.06138 0.15923 0.19979 1.17429 0.81421 0.72292 0.62719 0.86844 0.88498 0.90887 0.06148 0.15882 0.20037 1.17427 0.81426 0.72539 0.60199 0.86217 0.88671 0.92057 0.01461 0.09710 0.24020 0.51652 0.25753 0.51652 0.25762 0.51747 0.26168 0.51681 0.25672 0.51748 0.26169 0.51682 0.25670 0.50810 0.27141 0.51359 0.29120 0.51361 0.29117 0.50807 0.27126 0.50946 0.23442 0.50946 0.23440 0.51592 0.28855 0.51529 0.28560 0.51591 0.28861 0.51530 0.28560 0.51523 0.27186 0.51526 0.27218 -0.0121 -0.8344 -0.0024 0.8345 -62.5859 -70.0077 -67.3672 -0.0848 7.0799 -0.0097 4.0677 -3.3541 -0.7136 -0.0848 7.0799 -0.0097 -0.4380 10.9388 0.9266 -0.4870 13.2722 0.4979 -0.0301 2.2053 0.3266 16.7632 -2847.6608 -766.3249 -178.4544 0.2005 50.1874 0.0340 -2.4111 37.9975 -2.2495 -626.2113 -510.3297 -156.6558 -0.5167 47.3143 0.5294 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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.370865 0.000000 1.525955 5.162196 0.000000 5.160962 1.525954 5.640396 0.000000 1.522511 5.884052 1.516107 6.599489 0.000000 5.883897 1.522529 6.600683 1.516105 7.392339 0.000000 2.583649 5.383513 1.521133 5.464142 2.657472 6.680553 0.000000 5.383246 2.583777 5.465304 1.521136 6.680843 2.657634 5.181393 0.000000 3.453308 4.811699 2.564884 4.549594 3.973870 5.894220 1.549936 3.957336 0.000000 4.810961 3.453563 4.549972 2.564728 5.893905 3.973928 3.957001 1.549912 2.573344 0.000000 3.302373 3.303130 3.046052 3.046253 4.351980 4.352510 2.590985 2.591081 1.545558 1.545526 0.000000 2.248020 5.366157 1.101111 5.856727 2.229812 6.753945 2.221995 5.466902 2.809066 4.615785 3.257829 0.000000 5.363311 2.248016 5.854800 1.101117 6.750580 2.229767 5.463839 2.221878 4.614017 2.808487 3.257584 6.244526 0.000000 2.272293 6.509252 2.253091 7.352335 1.097648 8.025055 3.572769 7.391452 4.812908 6.687118 5.171585 2.517116 7.611523 0.000000 2.211435 6.449419 2.262723 7.082280 1.095469 7.935416 2.878026 7.262052 4.354321 6.389494 4.858710 3.153507 7.071314 1.846646 0.000000 6.508232 2.272282 7.352511 2.253024 8.023795 1.097647 7.390078 3.572824 6.686677 4.812685 5.171864 7.613967 2.516948 8.690093 8.469990 0.000000 6.450542 2.211479 7.085005 2.262819 7.937162 1.095471 7.263074 2.878440 6.390765 4.354761 4.859566 7.076397 3.153545 8.473242 8.586088 1.846630 0.000000 2.614477 5.326569 2.135575 5.402862 2.791161 6.612083 1.107446 5.388093 2.186916 4.235705 2.896665 3.093758 5.209711 3.853602 2.665128 7.180959 7.333598 0.000000 3.444751 6.476786 2.158412 6.492726 3.053878 7.749218 1.109560 6.090920 2.187628 4.753748 3.536877 2.652969 6.465666 3.827920 3.111894 8.470591 8.305526 1.785351 0.000000 6.476372 3.444749 6.493782 2.158373 7.749351 3.053843 6.090607 1.109557 4.753829 2.187552 3.536898 6.468848 2.652913 8.471978 8.304141 3.827815 3.112046 6.289975 6.932079 0.000000 5.327666 2.614665 5.405660 2.135626 6.614237 2.791608 5.389620 1.107439 4.237097 2.187053 2.896833 5.214481 3.093700 7.184333 7.334557 3.854005 2.665939 5.753052 6.292022 1.785348 0.000000 1.038358 4.130186 2.138675 5.137588 2.132476 5.641582 3.399018 5.364595 4.028738 5.034034 3.632502 2.404699 5.526215 2.440443 3.009328 6.314087 6.076957 3.587835 4.251185 6.473215 5.115053 0.000000 4.128925 1.038359 5.137344 2.138607 5.640019 2.132460 5.363697 3.399024 5.033983 4.028741 3.633021 5.527391 2.404592 6.313166 6.074136 2.440375 3.009328 5.112944 6.472293 4.251107 3.587920 3.987768 0.000000 4.022096 5.364858 2.891471 5.103150 4.384922 6.389147 2.188293 4.232805 1.110831 2.886613 2.179379 2.716098 5.335336 5.040775 4.909113 7.282748 6.721242 3.098605 2.478198 4.950686 4.309838 4.430875 5.743253 0.000000 4.342416 5.374224 3.502278 4.841472 4.793220 6.296482 2.175400 4.236592 1.110030 2.721970 2.183433 3.852234 4.696941 5.702534 4.977036 7.004406 6.859076 2.475834 2.519909 4.851234 4.737973 5.016899 5.554669 1.774492 0.000000 5.362705 4.021840 5.101878 2.890867 6.386940 4.384345 4.230709 2.188176 2.885333 1.110850 2.179251 5.335581 2.714940 7.281286 6.717839 5.039781 4.908961 4.306535 4.948676 2.478129 3.098663 5.742132 4.430302 3.379686 2.601626 0.000000 5.374779 4.343031 4.843340 3.502275 6.297890 4.793588 4.237666 2.175490 2.722956 1.110051 2.183496 4.700218 3.851669 7.006686 6.859611 5.702572 4.977902 4.737943 4.852730 2.519734 2.476364 5.555842 5.017225 2.604076 2.848488 1.774451 0.000000 3.001261 2.929694 3.168761 2.803348 4.191664 4.069893 2.730359 2.920207 2.177260 2.188414 1.106741 3.681884 2.758340 5.113033 4.539836 4.715177 4.787379 2.606078 3.779683 3.882160 3.393182 3.450556 2.958642 3.084896 2.617265 2.476682 3.096416 0.000000 2.931434 3.004821 2.804750 3.171237 4.071502 4.194849 2.921280 2.731559 2.188517 2.177331 1.106765 2.759390 3.683928 4.716830 4.788864 5.116191 4.543042 3.394727 3.882892 3.780544 2.607087 2.960370 3.454022 2.476148 3.096297 3.085041 2.616603 1.758246 0.000000 1.6755302 0.5011193 0.4035342 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4956 LenP2D= 16716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.258889315211 -462.331718895326 -0.072829580115 -462.496717835382 -0.164998940056 -462.497307922298 -0.000590086916 -462.502080284488 -0.004772362189 -462.502125199162 -0.000044914675 -462.502132996081 -0.000007796918 -462.502293551960 -0.000160555880 -462.502293676957 -0.000000124997 -462.502293710647 -0.000000033690 -462.502293730049 -0.000000019402 -462.502293730629 -0.000000000580 -462.502293730627 0.000000000002 -462.502293730640 -0.000000000013 -462.502293731 14 4.603779770691e+02 -2.295899181219e+03 7.623744760349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76330502e-03 -3.28268131e-01 -9.47974412e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008958024 0.004580208 0.010527156 -0.008876217 0.004809522 -0.010487015 -0.007004099 -0.003478917 0.003854131 0.006993830 -0.003449451 -0.003850930 -0.006509326 -0.001982506 0.002211983 0.006500201 -0.001981318 -0.002217187 -0.005499472 -0.005328687 0.005932936 0.005453564 -0.005284461 -0.006031828 -0.000581156 -0.001051982 0.004554786 0.000582149 -0.000953315 -0.004601433 0.000013263 0.000571391 0.000036183 -0.001994117 0.003554834 -0.002022663 0.002012778 0.003504668 0.002067018 0.000308265 0.001936857 -0.009048786 0.001663887 -0.003003104 0.003520720 -0.000333637 0.001826867 0.009074399 -0.001671616 -0.002946511 -0.003567165 -0.000634370 0.001852703 -0.004067747 -0.000732448 -0.001539406 -0.001117817 0.000717624 -0.001574107 0.001101979 0.000644781 0.001779882 0.004102412 0.001897249 0.006065769 -0.009831531 -0.001901680 0.005945687 0.009908714 -0.000251797 -0.000335937 -0.002398898 0.001355906 -0.000558671 0.000890300 0.000248512 -0.000370343 0.002394798 -0.001360243 -0.000556912 -0.000903905 -0.000713007 -0.001033940 0.001121007 0.000713153 -0.000998821 -0.001151616 0.010527156 0.004178135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.508334406740 -462.508345787739 -0.000011380999 -462.508345726077 0.000000061662 -462.508345872409 -0.000000146332 -462.508345881150 -0.000000008741 -462.508345881494 -0.000000000344 -462.508345881507 -0.000000000013 -462.508345881505 0.000000000002 -462.508345882 8 4.600928213214e+02 -2.301813483884e+03 7.656008783042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -13.985235 -13.985219 -9.923288 -9.923267 -9.915072 -9.915057 -9.884769 -9.884755 -9.880822 -9.880813 -9.869157 -0.858972 -0.858872 -0.715481 -0.682687 -0.628042 -0.587907 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15991 0.83033 0.88286 0.88182 0.89827 0.90284 1.09057 0.20194 0.16899 0.33807 1.15991 0.83033 0.88287 0.88184 0.89826 0.90229 1.09109 0.20187 0.16973 0.33740 1.17435 0.81420 0.74767 0.52518 0.85702 0.81408 0.92325 0.08290 -0.01783 0.17209 1.17435 0.81421 0.74767 0.52519 0.85734 0.81299 0.92403 0.08275 -0.01843 0.17281 1.17429 0.81436 0.74324 0.62368 0.79639 0.89355 0.95384 0.08734 0.16955 0.24846 1.17429 0.81436 0.74324 0.62368 0.79657 0.89273 0.95449 0.08723 0.16780 0.25033 1.17430 0.81420 0.72735 0.62902 0.88760 0.87892 0.89425 0.14406 0.09002 0.17393 1.17430 0.81420 0.72734 0.62905 0.88743 0.87987 0.89350 0.14360 0.09147 0.17283 1.17431 0.81421 0.72241 0.63563 0.86078 0.88194 0.90697 0.05575 0.16196 0.19148 1.17431 0.81421 0.72241 0.63567 0.86072 0.88174 0.90722 0.05566 0.16172 0.19179 1.17428 0.81427 0.72464 0.61509 0.85098 0.88814 0.92443 0.01109 0.07893 0.24728 0.51687 0.25372 0.51687 0.25378 0.51397 0.26532 0.51492 0.25653 0.51397 0.26534 0.51492 0.25653 0.51041 0.27890 0.51224 0.29456 0.51224 0.29458 0.51040 0.27887 0.50500 0.23847 0.50501 0.23846 0.51443 0.29485 0.51433 0.29075 0.51442 0.29497 0.51433 0.29071 0.51449 0.27320 0.51449 0.27344 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.355589 -0.355599 -0.092929 -0.092915 -0.504709 -0.504712 -0.413650 -0.413587 -0.405452 -0.405461 -0.329120 0.229414 0.229357 0.220714 0.228547 0.220692 0.228556 0.210697 0.193199 0.193179 0.210721 0.256528 0.256535 0.190715 0.194920 0.190605 0.194967 0.212308 0.212066 0.00000 -1.64286449e-03 -2.33170871e-01 -9.55620125e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0042 -0.5927 -0.0024 0.5927 -61.3815 -69.5992 -66.8865 -0.0625 5.7954 -0.0220 4.5742 -3.6435 -0.9307 -0.0625 5.7954 -0.0220 -0.3434 12.5008 0.9374 -0.3849 17.0995 0.4430 -0.0156 4.0071 0.2937 12.7679 -2664.6545 -841.1784 -169.2198 1.0368 48.2072 0.3087 -2.8788 45.7365 -2.5650 -577.5380 -462.0704 -164.2843 -0.8044 44.2244 0.6294 0 -462.5083459 3.552E-9 8.73E-6 3.4008402,-2.7088667,-0.6919735,-0.0464884,4.3087658,-0.016361 C01 [X(C9H18N2)] -0.0016429 -0.2331709 -0.0009556 @ -0.000019126 0.000010568 -0.000015397 0.000020726 0.000010152 0.000017978 0.000001267 -0.000008137 0.000009707 -0.000002600 -0.000006598 -0.000017624 0.000004438 0.000012513 0.000011437 -0.000005570 0.000012385 -0.000010255 -0.000008647 -0.000016471 0.000025260 0.000009585 -0.000017837 -0.000020090 0.000007613 -0.000006680 -0.000008122 -0.000007682 -0.000006436 0.000006904 0.000002772 0.000007090 0.000002194 -0.000008819 0.000011295 -0.000001234 0.000007612 0.000011841 0.000002591 0.000004338 -0.000006788 0.000004074 -0.000000157 0.000000057 0.000003463 -0.000004653 -0.000006026 -0.000004259 -0.000000225 0.000001846 -0.000003835 0.000002297 0.000002901 0.000003688 0.000014430 0.000004204 -0.000002545 -0.000014060 0.000004410 0.000001533 -0.000003470 0.000002816 -0.000003822 0.000006108 -0.000005454 0.000011061 -0.000006572 -0.000003803 -0.000012080 0.000000242 -0.000000109 0.000004099 0.000000112 0.000004423 0.000002159 0.000000905 0.000000311 -0.000003625 0.000000283 0.000004908 -0.000001691 0.000002096 -0.000008855 -0.000002718 -0.000003242 -0.000008528 0.000001149 136.1097 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000276381 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18865.inp" -scrdir="/scratch/" chk=000276381-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 000276381 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000082 0.000025 0.044171 0.019311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.645680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.6114562639 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.370865 0.000000 1.525955 5.162197 0.000000 5.160962 1.525953 5.640396 0.000000 1.522511 5.884052 1.516107 6.599489 0.000000 5.883896 1.522528 6.600683 1.516104 7.392338 0.000000 2.583649 5.383514 1.521133 5.464142 2.657473 6.680553 0.000000 5.383245 2.583777 5.465304 1.521136 6.680843 2.657634 5.181393 0.000000 3.453308 4.811699 2.564884 4.549595 3.973870 5.894220 1.549936 3.957336 0.000000 4.810961 3.453564 4.549972 2.564729 5.893905 3.973928 3.957001 1.549913 2.573344 0.000000 3.302373 3.303130 3.046052 3.046253 4.351980 4.352510 2.590985 2.591081 1.545558 1.545527 0.000000 2.248020 5.366157 1.101111 5.856727 2.229813 6.753944 2.221995 5.466901 2.809066 4.615784 3.257829 0.000000 5.363311 2.248015 5.854800 1.101117 6.750580 2.229767 5.463839 2.221877 4.614017 2.808487 3.257584 6.244526 0.000000 2.272294 6.509252 2.253091 7.352336 1.097648 8.025055 3.572769 7.391452 4.812908 6.687118 5.171586 2.517117 7.611523 0.000000 2.211436 6.449419 2.262723 7.082281 1.095469 7.935416 2.878027 7.262052 4.354322 6.389495 4.858710 3.153508 7.071314 1.846646 0.000000 6.508232 2.272282 7.352510 2.253023 8.023794 1.097647 7.390077 3.572823 6.686677 4.812685 5.171863 7.613966 2.516948 8.690093 8.469989 0.000000 6.450542 2.211480 7.085006 2.262820 7.937162 1.095471 7.263074 2.878440 6.390766 4.354761 4.859566 7.076397 3.153545 8.473242 8.586089 1.846630 0.000000 2.614477 5.326569 2.135575 5.402862 2.791161 6.612083 1.107446 5.388093 2.186916 4.235705 2.896665 3.093758 5.209711 3.853602 2.665129 7.180958 7.333598 0.000000 3.444750 6.476786 2.158411 6.492726 3.053878 7.749218 1.109560 6.090921 2.187628 4.753748 3.536877 2.652969 6.465665 3.827919 3.111894 8.470590 8.305527 1.785351 0.000000 6.476372 3.444749 6.493783 2.158373 7.749351 3.053842 6.090607 1.109557 4.753829 2.187553 3.536898 6.468847 2.652913 8.471978 8.304141 3.827814 3.112046 6.289975 6.932080 0.000000 5.327666 2.614665 5.405661 2.135626 6.614237 2.791607 5.389620 1.107439 4.237097 2.187053 2.896833 5.214481 3.093699 7.184334 7.334558 3.854004 2.665939 5.753052 6.292022 1.785348 0.000000 1.038358 4.130186 2.138675 5.137588 2.132475 5.641582 3.399018 5.364595 4.028738 5.034034 3.632502 2.404699 5.526215 2.440442 3.009328 6.314087 6.076958 3.587835 4.251184 6.473216 5.115054 0.000000 4.128926 1.038359 5.137345 2.138606 5.640019 2.132460 5.363698 3.399023 5.033984 4.028742 3.633021 5.527392 2.404592 6.313167 6.074137 2.440374 3.009327 5.112945 6.472294 4.251107 3.587920 3.987768 0.000000 4.022095 5.364858 2.891471 5.103151 4.384922 6.389146 2.188293 4.232805 1.110831 2.886613 2.179379 2.716098 5.335336 5.040775 4.909113 7.282748 6.721242 3.098605 2.478198 4.950686 4.309839 4.430875 5.743253 0.000000 4.342415 5.374224 3.502277 4.841472 4.793220 6.296482 2.175400 4.236592 1.110030 2.721970 2.183433 3.852233 4.696941 5.702534 4.977036 7.004406 6.859077 2.475833 2.519909 4.851234 4.737973 5.016899 5.554670 1.774491 0.000000 5.362704 4.021840 5.101878 2.890867 6.386940 4.384345 4.230708 2.188176 2.885333 1.110850 2.179251 5.335580 2.714939 7.281286 6.717839 5.039781 4.908961 4.306535 4.948676 2.478129 3.098663 5.742132 4.430302 3.379686 2.601626 0.000000 5.374778 4.343032 4.843340 3.502276 6.297890 4.793588 4.237666 2.175490 2.722955 1.110051 2.183496 4.700217 3.851669 7.006686 6.859612 5.702572 4.977902 4.737943 4.852730 2.519735 2.476365 5.555843 5.017225 2.604076 2.848488 1.774451 0.000000 3.001261 2.929695 3.168761 2.803349 4.191664 4.069893 2.730358 2.920208 2.177260 2.188415 1.106741 3.681883 2.758340 5.113033 4.539836 4.715177 4.787380 2.606077 3.779682 3.882160 3.393183 3.450557 2.958644 3.084896 2.617264 2.476681 3.096416 0.000000 2.931434 3.004821 2.804750 3.171238 4.071501 4.194849 2.921280 2.731559 2.188517 2.177331 1.106764 2.759389 3.683927 4.716830 4.788864 5.116191 4.543042 3.394726 3.882892 3.780545 2.607088 2.960370 3.454023 2.476148 3.096297 3.085041 2.616604 1.758246 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s3;s2s4;s3;s4;s7;s8;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6755302 0.5011193 0.4035342 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= 5253 NPrTT= 25936 LenC2= 4956 LenP2D= 16716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.275795645267 -462.345118399905 -0.069322754638 -462.501780293539 -0.156661893634 -462.502428213549 -0.000647920009 -462.508207272353 -0.005779058805 -462.508276755710 -0.000069483357 -462.508285187125 -0.000008431415 -462.508323249058 -0.000038061933 -462.508323342912 -0.000000093854 -462.508323394745 -0.000000051833 -462.508323408672 -0.000000013927 -462.508323409146 -0.000000000475 -462.508323409197 -0.000000000050 -462.508323409192 0.000000000005 -462.508323409 14 4.600929484911e+02 -2.301813672557e+03 7.656009443932e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.04D+02 2.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.81D+01 9.76D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 4.32D-02 2.49D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 5.24D-06 3.05D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.58D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 3.75D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.912 -0.003 112.453 3.514 0.001 87.858 174.190 0.002 177.662 3.928 0.007 153.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.400S 2018-03-26T09:56:41.000+02:00 -13.98524 -13.98522 -9.92329 -9.92327 -9.91508 -9.91506 -9.88476 -9.88475 -9.88081 -9.88081 -9.86915 -0.85897 -0.85887 -0.71548 -0.68268 -0.62804 -0.58791 -0.57287 -0.55028 -0.52723 -0.49978 -0.48989 -0.46018 -0.45996 -0.40694 -0.39195 -0.38978 -0.36179 -0.36029 -0.35864 -0.32945 -0.32105 -0.30735 -0.29626 -0.29251 -0.28190 -0.27453 -0.27011 -0.26007 -0.25984 -0.24944 -0.18642 -0.18618 0.05892 0.07167 0.07742 0.07999 0.08774 0.09313 0.09646 0.10185 0.12013 0.12516 0.13348 0.14642 0.14797 0.15953 0.16612 0.16655 0.17084 0.17309 0.18905 0.19173 0.19575 0.20783 0.22059 0.22434 0.22853 0.23103 0.24849 0.26410 0.27142 0.29156 0.29515 0.29570 0.31320 0.31717 0.32549 0.33300 0.34085 0.34651 0.35375 0.36565 0.36876 0.37635 0.37933 0.40379 0.40547 0.42454 0.42580 0.46043 0.46759 0.47249 0.48600 0.48916 0.50638 0.51015 0.51964 0.52677 0.57226 0.60427 0.67174 0.70785 0.73560 0.74228 0.75207 0.81558 0.87733 0.87759 0.90378 0.92736 0.96227 0.96812 0.97759 0.98307 1.00809 1.01339 1.05219 1.07341 1.08351 1.10286 1.13475 1.14815 1.16416 1.16719 1.18518 1.19506 1.22121 1.25417 1.28877 1.34706 1.38604 1.40187 1.43945 1.48003 22.43134 22.48138 22.55345 22.59089 22.62420 22.64127 22.65770 22.69784 22.70320 31.46706 31.47465 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.355579 -0.355588 -0.092920 -0.092924 -0.504728 -0.504732 -0.413628 -0.413538 -0.405366 -0.405426 -0.329144 0.229398 0.229349 0.220718 0.228555 0.220696 0.228565 0.210677 0.193186 0.193167 0.210698 0.256530 0.256536 0.190692 0.194909 0.190594 0.194962 0.212293 0.212047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.099049 -0.099052 0.136478 0.136425 -0.055454 -0.055471 -0.009766 -0.009673 -0.019764 -0.019870 0.095196 0.00000 1.34619089e-03 2.33094388e-01 7.60791443e-04 1.22912200e+02 -2.57213537e-03 1.12452859e+02 3.51382574e+00 1.43221255e-03 8.78583126e+01 -13.8987 -3.0803 -0.0003 0.0006 0.0007 7.1611 32.2818 55.7461 63.0115 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 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 31.8115 55.6830 62.6648 93.6405 99.7563 125.1359 195.9943 215.8188 240.4142 281.2244 329.5521 378.1308 393.7103 490.9610 507.6287 719.2569 721.7036 726.8904 757.2936 784.5503 810.9470 835.9738 847.2645 880.8711 889.6029 921.8277 922.4372 944.8704 977.0315 1009.0201 1018.3024 1048.0827 1051.9486 1081.8157 1091.1542 1101.7286 1104.1110 1108.9589 1121.9212 1184.0352 1194.5541 1197.9299 1217.5450 1221.6534 1239.0411 1239.8576 1251.5771 1259.7248 1290.2599 1299.2933 1314.0682 1318.4885 1343.6598 1365.9251 1406.3386 1406.7359 1448.2507 1449.8132 1460.7354 1467.0640 1475.3112 1476.1595 1482.0246 2949.0684 2953.0993 2973.5414 2974.6002 2990.6176 2997.7958 3003.7929 3033.9311 3035.6828 3053.6001 3062.7892 3064.3066 3070.5746 3070.7014 3168.4746 3168.5102 3349.1338 3349.1581 4.2783 3.3679 2.5783 4.0046 2.8278 1.9187 3.0008 2.0722 2.1222 3.5059 3.1388 2.5995 2.2908 2.1605 2.4837 1.2930 3.3849 3.1984 2.1387 2.8362 2.2344 1.7749 1.8337 1.3601 1.5047 1.1380 1.7512 1.2485 1.3705 2.6248 1.2211 1.2153 2.1343 2.3838 1.9024 1.4365 1.5035 1.2573 1.1051 1.6147 1.6260 1.8377 1.3934 1.5049 1.3917 1.4216 1.2869 1.3425 1.1428 1.1948 1.2827 1.2935 1.3725 1.5627 1.8937 1.8899 1.0793 1.0856 1.0779 1.0894 1.1701 1.1958 1.1180 1.0598 1.0600 1.0629 1.0626 1.0635 1.0965 1.0964 1.0988 1.0983 1.0993 1.0768 1.0760 1.0676 1.0713 1.1168 1.1168 1.0777 1.0776 0.0026 0.0062 0.0060 0.0207 0.0166 0.0177 0.0679 0.0569 0.0723 0.1634 0.2008 0.2190 0.2092 0.3068 0.3771 0.3941 1.0387 0.9957 0.7226 1.0285 0.8658 0.7308 0.7756 0.6218 0.7016 0.5698 0.8779 0.6567 0.7708 1.5745 0.7460 0.7866 1.3915 1.6437 1.3345 1.0273 1.0799 0.9110 0.8195 1.3337 1.3670 1.5538 1.2170 1.3233 1.2588 1.2875 1.1877 1.2552 1.1209 1.1884 1.3050 1.3249 1.4600 1.7178 2.2066 2.2035 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