Gaussian 09 GINC-KIMIK2029 CBGUSER 000264796 EM64L-G09RevD.01 5-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5752.inp" -scrdir="/scratch/" chk=000264796.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 000264796 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 6 17 3 4 7 8 5 10 11 6 12 13 9 14 15 16 18 19 20 21 22 23 24 25 26 1.5017 1.4944 1.025 1.5486 1.5493 1.5428 1.5398 1.5422 1.103 1.1081 1.5359 1.1087 1.1036 1.5347 1.1231 1.1118 1.1124 1.0944 1.0947 1.0943 1.0943 1.0945 1.0944 1.0942 1.0985 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 9 1 1 1 4 4 15 2 2 2 18 18 19 2 2 2 21 21 22 5 5 5 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 17 17 4 7 8 7 8 8 5 10 11 10 11 11 6 12 13 12 13 13 3 9 14 9 14 14 4 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.8033 109.9009 109.5816 108.9418 108.8847 110.7385 108.8646 110.663 108.7072 112.3588 110.3047 109.0619 109.776 108.8608 106.2808 112.5482 108.9211 110.3688 108.6831 109.7463 106.3646 108.8833 108.3099 111.4025 111.0099 108.6143 108.6345 110.0569 112.9673 107.3255 109.9484 109.4927 106.9262 111.3873 111.6754 111.4253 107.3565 107.3502 107.4112 111.3906 111.6299 111.3582 107.4151 107.4358 107.3844 111.8999 111.0123 111.2702 107.1601 107.6984 107.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 6 17 17 17 5 5 5 17 17 17 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 3 9 14 3 9 14 4 15 16 4 15 16 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 14 1 9 14 1 9 14 1 15 16 1 15 16 1 15 16 24 25 26 24 25 26 24 25 26 -60.4695 178.7121 59.2928 177.6117 56.7934 -62.6259 59.8422 -63.4699 178.9207 -178.0557 58.6321 -58.9773 -53.5043 -176.3434 67.29 -172.1042 65.0567 -51.3099 68.4245 -54.4146 -170.7811 52.3025 -68.2937 175.2843 170.915 50.3188 -66.1031 -69.6721 169.7317 53.3097 -60.8772 59.1502 179.2734 -179.5255 -59.4981 60.6251 59.8505 179.8779 -59.9989 179.4451 -60.4817 59.5302 -59.6406 60.4326 -179.5555 59.8671 179.9403 -60.0478 57.6407 176.7869 -63.8372 -179.2231 -60.0769 59.299 -63.2694 55.8769 175.2527 -55.7828 69.2766 -173.5278 64.9501 -169.9905 -52.7949 -179.1126 -54.0532 63.1424 -66.1079 53.5653 173.3553 174.4024 -65.9245 53.8655 55.0386 174.7118 -65.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 3916 NPrTT= 19155 LenC2= 3857 LenP2D= 13890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00239 0.00308 0.00470 0.00546 0.00778 0.00971 0.02118 0.03397 0.04002 0.04105 0.04442 0.04743 0.04784 0.04822 0.05127 0.05298 0.05427 0.05434 0.05485 0.05519 0.05582 0.05776 0.06119 0.06764 0.07158 0.08292 0.08467 0.08649 0.09096 0.09316 0.12144 0.13244 0.14060 0.15638 0.15711 0.15941 0.16000 0.16000 0.16000 0.16000 0.16031 0.16097 0.16202 0.17615 0.19663 0.23161 0.26910 0.27142 0.27667 0.28611 0.28829 0.29497 0.30029 0.31388 0.32129 0.32311 0.32471 0.32735 0.33053 0.33264 0.33329 0.34001 0.34256 0.34291 0.34314 0.34315 0.34321 0.34401 0.34641 0.35384 0.43017 RFO step: Lambda=-5.72055055D-07. 1 2 3 0.00152048 0.00000273 0.00000000 0.00000298 0.00000154 0.00000154 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.80657 2.79811 1.94534 2.94845 2.94712 2.92935 2.93533 2.92344 2.09601 2.09578 2.91602 2.09349 2.09522 2.90885 2.11989 2.11604 2.09031 2.09221 2.09108 2.09217 2.09176 2.08701 2.09180 2.09299 2.08821 2.08854 1.98250 1.94941 1.96207 1.89087 1.90327 1.93487 1.90620 1.93441 1.89388 1.98830 1.91242 1.89751 1.90820 1.87417 1.87996 1.97046 1.89633 1.91449 1.88414 1.91574 1.88022 1.89200 1.91118 1.93979 1.94553 1.88941 1.88631 1.91024 1.96621 1.89503 1.90973 1.91223 1.86954 1.93752 1.93736 1.93802 1.88340 1.88137 1.88386 1.92904 1.96300 1.92886 1.87939 1.88242 1.87826 1.94322 1.92022 1.93347 1.88721 1.88042 1.89785 -1.04652 3.11072 1.02793 2.99514 0.86919 -1.21360 1.06176 -1.06701 -3.13476 -2.98640 1.16801 -0.89973 -0.89383 -3.03753 1.19524 -2.96677 1.17272 -0.87770 1.23236 -0.91134 -2.96176 0.88865 -1.20083 3.03113 2.95974 0.87025 -1.18097 -1.23782 2.95588 0.90466 -1.05915 1.03565 3.13136 -3.12249 -1.02769 1.06802 1.05018 -3.13821 -1.04250 3.12494 -1.05712 1.04245 -1.05776 1.04337 -3.14025 1.03525 3.13638 -1.04724 0.96442 3.06918 -1.14157 3.11043 -1.06799 1.00444 -1.13778 0.96699 3.03941 -0.97402 1.18829 -3.05007 1.12247 -2.99840 -0.95358 -3.11581 -0.95349 1.09133 -1.05913 1.03283 3.13183 3.13058 -1.06064 1.03835 1.05631 -3.13492 -1.03592 -0.00016 -0.00015 -0.00011 -0.00002 0.00001 -0.00007 -0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00003 -0.00002 -0.00010 0.00002 -0.00004 0.00008 -0.00001 -0.00001 -0.00003 -0.00005 -0.00006 -0.00004 -0.00003 0.00004 -0.00002 0.00009 -0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00006 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00003 0.00005 0.00006 -0.00002 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00006 0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00006 0.00004 0.00001 0.00005 0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00014 0.00001 -0.00021 0.00017 -0.00005 0.00002 0.00005 0.00020 -0.00009 -0.00010 0.00010 0.00000 -0.00009 0.00011 -0.00005 -0.00008 0.00012 -0.00014 -0.00015 -0.00014 -0.00017 -0.00019 -0.00017 -0.00009 -0.00014 -0.00012 0.00044 0.00010 0.00013 0.00012 -0.00004 0.00025 -0.00024 0.00008 -0.00018 0.00020 0.00009 0.00001 0.00013 -0.00020 -0.00027 0.00009 0.00006 0.00000 -0.00006 0.00009 -0.00020 0.00026 0.00025 -0.00007 0.00009 -0.00022 -0.00033 0.00035 0.00012 0.00003 -0.00009 -0.00012 -0.00031 0.00006 0.00006 0.00018 -0.00011 -0.00009 -0.00012 0.00019 -0.00001 0.00011 -0.00011 -0.00013 -0.00006 0.00019 0.00012 0.00009 -0.00021 -0.00003 -0.00018 0.00105 0.00062 0.00091 0.00037 -0.00006 0.00023 -0.00091 -0.00112 -0.00083 -0.00024 -0.00046 -0.00016 0.00033 -0.00006 0.00021 0.00057 0.00018 0.00045 0.00066 0.00027 0.00055 -0.00028 -0.00031 -0.00010 -0.00040 -0.00042 -0.00022 -0.00073 -0.00075 -0.00055 -0.00009 -0.00015 -0.00014 -0.00008 -0.00013 -0.00012 0.00008 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00040 0.00038 0.00037 0.00004 0.00001 0.00001 -0.00075 -0.00021 -0.00069 -0.00038 0.00015 -0.00033 -0.00074 -0.00020 -0.00069 0.00056 0.00089 0.00039 0.00066 0.00099 0.00049 0.00044 0.00077 0.00026 -0.00029 -0.00035 -0.00044 -0.00084 -0.00090 -0.00099 -0.00042 -0.00048 -0.00057 -0.00080 -0.00080 -0.00023 -0.00039 0.00001 -0.00012 -0.00023 -0.00011 -0.00010 0.00020 -0.00017 0.00010 -0.00003 -0.00044 0.00020 0.00003 0.00017 0.00008 0.00008 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00023 0.00004 0.00089 0.00037 0.00001 -0.00014 -0.00021 0.00011 0.00006 0.00025 -0.00009 -0.00025 0.00051 -0.00017 -0.00024 0.00041 -0.00028 0.00025 -0.00003 0.00045 0.00022 -0.00049 -0.00045 -0.00008 -0.00050 0.00108 -0.00029 0.00014 -0.00031 0.00000 0.00065 -0.00057 0.00019 -0.00001 -0.00029 0.00021 0.00006 -0.00010 -0.00008 -0.00004 -0.00006 -0.00002 0.00004 0.00019 -0.00004 -0.00010 -0.00007 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-0.00307 -0.00348 2.80563 2.79732 1.94490 2.94824 2.94708 2.92924 2.93515 2.92353 2.09582 2.09588 2.91595 2.09359 2.09509 2.90852 2.12004 2.11599 2.09060 2.09215 2.09102 2.09205 2.09157 2.08684 2.09163 2.09290 2.08830 2.08846 1.98383 1.94990 1.96223 1.89085 1.90302 1.93524 1.90602 1.93474 1.89360 1.98825 1.91301 1.89734 1.90810 1.87439 1.87941 1.97080 1.89637 1.91494 1.88430 1.91534 1.87957 1.89217 1.91093 1.94081 1.94533 1.88933 1.88568 1.91059 1.96698 1.89449 1.90983 1.91210 1.86895 1.93779 1.93748 1.93810 1.88321 1.88124 1.88368 1.92921 1.96303 1.92916 1.87923 1.88220 1.87813 1.94363 1.92063 1.93330 1.88681 1.88058 1.89741 -1.04515 3.11237 1.02991 2.99472 0.86906 -1.21341 1.05977 -1.06990 -3.13702 -2.98642 1.16710 -0.90002 -0.89411 -3.03810 1.19508 -2.96669 1.17250 -0.87749 1.23271 -0.91128 -2.96128 0.88845 -1.20147 3.03099 2.95913 0.86921 -1.18152 -1.23867 2.95459 0.90386 -1.05973 1.03509 3.13071 -3.12280 -1.02798 1.06764 1.04973 -3.13863 -1.04301 3.12539 -1.05674 1.04288 -1.05686 1.04420 -3.13937 1.03596 3.13702 -1.04655 0.96395 3.06839 -1.14332 3.11063 -1.06812 1.00336 -1.13816 0.96628 3.03775 -0.97239 1.19119 -3.04792 1.12446 -2.99514 -0.95106 -3.11471 -0.95113 1.09295 -1.06294 1.02907 3.12766 3.12685 -1.06433 1.03426 1.05319 -3.13799 -1.03940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000037 0.008935 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.219914e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 6 17 3 4 7 8 5 10 11 6 12 13 9 14 15 16 18 19 20 21 22 23 24 25 26 1.4852 1.4807 1.0294 1.5603 1.5595 1.5501 1.5533 1.547 1.1092 1.109 1.5431 1.1078 1.1087 1.5393 1.1218 1.1198 1.1061 1.1071 1.1066 1.1071 1.1069 1.1044 1.1069 1.1076 1.105 1.1052 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 5 5 6 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 9 1 1 1 4 4 15 2 2 2 18 18 19 2 2 2 21 21 22 5 5 5 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 17 17 4 7 8 7 8 8 5 10 11 10 11 11 6 12 13 12 13 13 3 9 14 9 14 14 4 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.5886 111.6932 112.4182 108.3388 109.0494 110.86 109.2172 110.8336 108.5111 113.921 109.5736 108.7192 109.3318 107.3821 107.7138 112.8993 108.6519 109.6922 107.9532 109.7636 107.7286 108.4035 109.5028 111.1419 111.4707 108.2551 108.0778 109.4485 112.6554 108.5771 109.4195 109.5624 107.117 111.0118 111.0027 111.0404 107.9107 107.7945 107.9373 110.5259 112.4716 110.5154 107.681 107.8549 107.6165 111.3384 110.0207 110.7799 108.129 107.7401 108.739 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 6 17 17 17 5 5 5 17 17 17 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 3 9 14 3 9 14 4 15 16 4 15 16 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 14 1 9 14 1 9 14 1 15 16 1 15 16 1 15 16 24 25 26 24 25 26 24 25 -59.9609 178.231 58.896 171.609 49.8009 -69.5341 60.8346 -61.1351 -179.6083 -171.1081 66.9223 -51.5509 -51.2125 -174.0376 68.482 -169.9832 67.1917 -50.2887 70.6091 -52.216 -169.6964 50.916 -68.8025 173.671 169.5804 49.8619 -67.6646 -70.9218 169.3597 51.8332 -60.6849 59.3381 179.4137 -178.9054 -58.8824 61.1932 60.1708 -179.8062 -59.7307 179.046 -60.5683 59.7278 -60.6049 59.7808 -179.9231 59.3156 179.7014 -60.0025 55.2573 175.8513 -65.4073 178.2145 -61.1915 57.5499 -65.1898 55.4042 174.1456 -55.8074 68.0841 -174.7564 64.3126 -171.7958 -54.6363 -178.5226 -54.6311 62.5284 -60.6836 59.1769 179.4405 179.3693 -60.7702 59.4933 60.5221 -179.6174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956674 0.000000 2.476374 1.548608 0.000000 2.483306 1.549274 2.521120 0.000000 1.501686 2.567787 1.542187 2.942000 0.000000 1.494445 2.565976 2.931055 1.535920 2.481029 0.000000 4.303045 1.542779 2.514942 2.515168 3.902636 3.897111 0.000000 3.714540 1.539833 2.541272 2.540663 3.127720 3.139908 2.505020 0.000000 2.461380 3.923199 2.535897 4.343582 1.534699 3.812655 5.042272 4.528124 0.000000 3.436869 2.190942 1.102987 3.488353 2.178526 3.937687 2.799215 2.746594 2.779484 0.000000 2.733695 2.178758 1.108115 2.807810 2.170518 3.339759 2.669036 3.489851 2.733545 1.769123 0.000000 2.757278 2.177962 2.815032 1.108726 3.372559 2.163175 2.659447 3.487515 4.542010 3.825715 2.647888 0.000000 3.439186 2.192778 3.488655 1.103561 3.939160 2.173066 2.809562 2.738470 5.395305 4.344321 3.825674 1.771041 0.000000 2.178841 2.835271 2.178404 3.341089 1.123111 2.760611 4.270441 2.793641 2.172139 2.500516 3.091867 4.045992 4.150894 0.000000 2.183117 2.894448 3.401714 2.181793 2.810177 1.111759 4.319136 2.881975 4.199061 4.236685 4.073489 3.084113 2.476250 2.624576 0.000000 2.112076 3.519171 3.915305 2.176385 3.422449 1.112376 4.676728 4.151620 4.572930 4.968690 4.126135 2.447174 2.528337 3.770429 1.787034 0.000000 1.025047 3.908287 3.374874 3.375117 2.086557 2.076271 5.306387 4.459334 2.637298 4.227410 3.656703 3.674227 4.219045 2.491024 2.472333 2.389334 0.000000 4.962092 2.193014 2.775027 3.484662 4.251669 4.735325 1.094399 2.757810 5.226090 2.609912 3.000715 3.687469 3.811287 4.517772 5.053582 5.613731 5.939115 0.000000 4.401858 2.196862 2.765418 2.768243 4.164534 4.153304 1.094729 3.476785 5.122948 3.168255 2.456379 2.449753 3.186431 4.774703 4.808047 4.782529 5.426682 1.763788 0.000000 4.963440 2.193416 3.484473 2.773504 4.739395 4.249582 1.094302 2.759546 5.999936 3.804066 3.694174 2.983604 2.619952 4.990154 4.558158 4.908651 5.938267 1.763372 1.764329 0.000000 4.451850 2.190355 3.503354 2.797301 4.110348 3.552327 2.757136 1.094279 5.565186 3.763665 4.336925 3.755608 2.542072 3.773725 3.194745 4.400703 5.178582 3.105764 3.772690 2.559251 0.000000 3.345546 2.193530 2.808735 2.807312 2.810789 2.828157 3.476844 1.094526 4.210226 3.089808 3.849463 3.850860 3.075114 2.169008 2.269680 3.849467 3.885734 3.773073 4.347282 3.774068 1.764191 0.000000 4.448015 2.190044 2.797027 3.502984 3.534646 4.119695 2.758178 1.094403 4.717838 2.549497 3.761781 4.334744 3.758491 3.120809 3.868143 5.173941 5.177091 2.558392 3.772324 3.109930 1.764325 1.763943 0.000000 2.778679 4.749249 3.498778 4.996013 2.192107 4.157336 5.995932 5.179266 1.094221 3.761896 3.770072 5.263288 5.998995 2.494569 4.400435 4.798853 2.528331 6.220295 6.122867 6.897637 6.185020 4.655459 5.416523 0.000000 2.666312 4.251441 2.842105 4.508395 2.184262 4.086858 5.184388 5.154098 1.098500 3.214752 2.589580 4.435068 5.605988 3.096764 4.710998 4.683607 2.902226 5.437026 5.029365 6.173251 6.147360 4.977181 5.404610 1.764456 0.000000 3.425926 4.222547 2.748505 4.968526 2.184316 4.646613 5.175741 4.685697 1.094290 2.539201 3.005963 5.206527 5.993867 2.553212 4.939475 5.510001 3.677007 5.127266 5.315149 6.185774 5.772554 4.459856 4.617813 1.767151 1.769324 0.000000 2.3144597 1.2789341 1.0458106 -9.87690 -9.87198 -9.86997 -9.86892 -0.81655 -0.73416 -0.68938 -0.63007 -0.61125 -0.60554 -0.54273 -0.51275 -0.46265 -0.43642 -0.40549 -0.39305 -0.39236 -0.37980 -0.35868 -0.34204 -0.33654 -0.32202 -0.31793 -0.31186 -0.30795 -0.29855 -0.28421 -0.26757 -0.25419 -0.25295 -0.16268 0.07049 0.08873 0.10240 0.11185 0.11322 0.12412 0.13015 0.13920 0.14317 0.15143 0.15893 0.16704 0.16944 0.17991 0.18524 0.18843 0.19398 0.20071 0.20837 0.21440 0.22019 0.22816 0.24691 0.25459 0.25989 0.26391 0.27858 0.28715 0.29909 0.31771 0.33745 0.34430 0.35603 0.36198 0.36771 0.38054 0.39697 0.40514 0.41900 0.43349 0.44506 0.47467 0.49225 0.51849 0.53129 0.54458 0.56826 0.58258 0.62395 0.67420 0.72300 0.74598 0.82241 0.86384 0.88649 0.92419 0.95496 0.97276 0.99000 1.01197 1.02506 1.05397 1.06984 1.08020 1.09895 1.10744 1.11991 1.13951 1.17613 1.19181 1.20631 1.22071 1.25061 1.28485 1.30158 1.31852 1.41645 1.48284 1.54763 22.47725 22.58893 22.60091 22.66314 22.66549 22.67390 22.70062 22.71094 31.52551 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 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-0.90627 0.04684 0.48192 -0.69043 -0.36852 0.01710 0.69062 -0.53565 -0.71415 0.48044 1.13781 -0.08980 0.99580 -0.55463 1.49279 -0.13063 0.43549 -0.35598 0.17473 0.29554 0.52558 0.38477 -0.34335 -0.08353 -0.23829 0.14732 -0.04618 -0.04105 -0.06253 -0.01143 0.06589 -0.10774 -0.03320 0.02036 -0.01931 0.00505 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 11 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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 1.15948 0.83085 0.84071 0.80172 0.91668 0.89735 1.19714 0.10711 0.09298 0.45454 1.17437 0.81405 0.72575 0.46728 0.85988 0.85823 0.85337 -0.02997 -0.03409 -0.05480 1.17430 0.81410 0.72449 0.63146 0.86411 0.88923 0.90918 0.05556 0.18291 0.19460 1.17429 0.81415 0.72449 0.62760 0.88325 0.87157 0.90837 0.10652 0.10929 0.18243 1.17439 0.81413 0.73086 0.55055 0.88674 0.79160 0.89705 0.04741 0.01016 0.15336 1.17434 0.81422 0.72989 0.63893 0.82390 0.88342 0.91784 0.09126 0.16220 0.23257 1.17425 0.81421 0.72686 0.69856 0.89454 0.91417 0.90814 0.18794 0.22408 0.21762 1.17423 0.81425 0.72525 0.69673 0.92052 0.92205 0.87956 0.23910 0.24519 0.14856 1.17422 0.81426 0.72616 0.69819 0.88705 0.90994 0.92628 0.16646 0.21991 0.24066 0.51585 0.29540 0.51155 0.28183 0.51232 0.28000 0.51530 0.29525 0.51546 0.28785 0.51680 0.29311 0.51450 0.27662 0.51318 0.23679 0.51586 0.27190 0.51601 0.26619 0.51597 0.27157 0.51583 0.27019 0.51781 0.26258 0.51573 0.27008 0.51658 0.27293 0.51066 0.25432 0.51458 0.27112 0.0308 0.0894 1.0638 1.0680 -57.5036 -56.6540 -59.9284 -0.1989 -2.2795 1.1273 0.5251 1.3747 -1.8998 -0.1989 -2.2795 1.1273 -10.2831 7.5974 -6.0199 -3.0531 7.5287 4.3642 -0.6415 0.7130 0.6294 -3.0393 -1010.6218 -500.5739 -276.5464 -14.8440 0.1242 -17.5435 -11.0031 0.2489 0.3167 -253.0308 -225.1907 -136.1475 4.1169 1.6394 0.3096 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957026 0.000000 2.459622 1.560254 0.000000 2.468828 1.559549 2.529384 0.000000 1.485174 2.604821 1.547019 2.956571 0.000000 1.480695 2.585758 2.930312 1.543091 2.481573 0.000000 4.298530 1.550144 2.533009 2.535074 3.934786 3.922509 0.000000 3.749117 1.553310 2.563816 2.562827 3.202308 3.183774 2.518860 0.000000 2.470150 3.960566 2.550679 4.362139 1.539299 3.820878 5.069308 4.604233 0.000000 3.421805 2.196399 1.109159 3.497083 2.181640 3.931686 2.827492 2.741389 2.800188 0.000000 2.713631 2.185183 1.109040 2.819051 2.156002 3.341388 2.673994 3.508215 2.722631 1.791298 0.000000 2.727147 2.182791 2.820255 1.107827 3.366791 2.159229 2.672016 3.505306 4.538355 3.841951 2.657498 0.000000 3.429849 2.197004 3.497491 1.108742 3.956684 2.183456 2.835684 2.739073 5.417531 4.349384 3.843127 1.790152 0.000000 2.160094 2.882835 2.176914 3.363843 1.121800 2.762435 4.322248 2.890370 2.167844 2.483293 3.077372 4.048996 4.176772 0.000000 2.173388 2.899705 3.379399 2.187230 2.800732 1.119758 4.339738 2.908261 4.199644 4.197063 4.059587 3.085858 2.484716 2.611915 0.000000 2.111774 3.533344 3.919619 2.178927 3.420284 1.106143 4.698542 4.179871 4.581580 4.968400 4.139950 2.451595 2.531479 3.762241 1.790675 0.000000 1.029430 3.949400 3.374835 3.384805 2.096599 2.101140 5.324306 4.575849 2.625090 4.235040 3.613115 3.627983 4.244472 2.542450 2.552193 2.391176 0.000000 4.961124 2.204422 2.790050 3.512006 4.285054 4.765429 1.107149 2.770968 5.251916 2.632420 3.000208 3.708447 3.845258 4.571359 5.074875 5.641408 5.965788 0.000000 4.374717 2.203858 2.778523 2.777662 4.172544 4.160531 1.106554 3.497581 5.122894 3.208412 2.453969 2.449449 3.212804 4.802855 4.816440 4.790167 5.393294 1.789910 0.000000 4.968802 2.204768 3.510945 2.797542 4.783636 4.283864 1.107126 2.767737 6.040348 3.836243 3.712102 3.003710 2.647794 5.056700 4.591515 4.935489 5.974427 1.789049 1.790193 0.000000 4.494882 2.200854 3.529559 2.818926 4.192848 3.609821 2.757254 1.106912 5.649627 3.768562 4.354347 3.768016 2.538621 3.888031 3.253502 4.437614 5.309747 3.111777 3.780459 2.543182 0.000000 3.412921 2.223480 2.847982 2.840789 2.912725 2.887295 3.505920 1.104398 4.316764 3.090460 3.890656 3.884340 3.075845 2.290093 2.298553 3.888768 4.054310 3.798806 4.383078 3.793955 1.785363 0.000000 4.482730 2.200736 2.812601 3.528616 3.609225 4.166315 2.762815 1.106934 4.793699 2.531982 3.767399 4.352167 3.770719 3.224168 3.900051 5.208399 5.295369 2.552808 3.786251 3.115118 1.789390 1.784646 0.000000 2.748528 4.793391 3.521368 4.990550 2.199286 4.130335 6.030807 5.289289 1.107563 3.811843 3.750132 5.219269 5.999580 2.522854 4.387862 4.752360 2.468243 6.270629 6.114506 6.944224 6.302679 4.799722 5.546813 0.000000 2.715338 4.238083 2.803639 4.509652 2.180648 4.117011 5.134316 5.182601 1.105033 3.173364 2.514220 4.411364 5.613362 3.092428 4.738396 4.734850 2.918934 5.371507 4.947768 6.142811 6.181670 5.058574 5.414115 1.791491 0.000000 3.436883 4.287240 2.805047 5.014790 2.190448 4.656896 5.255646 4.752919 1.105208 2.599163 3.070612 5.254043 6.037160 2.505544 4.913484 5.523468 3.664257 5.204167 5.391032 6.272357 5.850992 4.528037 4.684040 1.787216 1.796464 0.000000 2.3039523 1.2589426 1.0332117 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= 123 124 124 124 124 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 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= 3916 NPrTT= 19155 LenC2= 3853 LenP2D= 13857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.002757843737 -369.079087636140 -0.076329792403 -369.271277128221 -0.192189492081 -369.273802111075 -0.002524982854 -369.276258830716 -0.002456719641 -369.276308540817 -0.000049710101 -369.276312893071 -0.000004352254 -369.276316753704 -0.000003860632 -369.276316931584 -0.000000177880 -369.276316928446 0.000000003138 -369.276316944530 -0.000000016084 -369.276316944674 -0.000000000144 -369.276316944701 -0.000000000027 -369.276316944711 -0.000000000010 -369.276316945 14 3.674274970793e+02 -1.866044023834e+03 6.247434126141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31128487. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21305252e-02 3.51913134e-02 4.18513231e-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 7 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 0.012620775 -0.005013963 0.006132918 0.006328668 -0.002640507 -0.004135891 -0.001951446 0.003605176 -0.001049877 -0.002624303 0.001339691 -0.003914970 -0.005680871 0.001221615 -0.005765045 -0.005760444 0.006389105 -0.008078814 -0.001137175 0.000681479 0.001219898 -0.002083328 0.001130340 0.000801794 0.001073933 0.000154238 -0.001083388 0.000578764 -0.002653425 0.003340964 -0.001717942 0.002157509 -0.000506068 -0.001703908 -0.000669194 0.000348738 0.002561428 0.001139581 0.002330772 -0.000516623 -0.000062509 -0.002255022 0.000339093 -0.000542174 0.003704432 0.001233389 -0.002418498 0.001769356 -0.006535121 0.001643427 0.000015276 0.000789412 -0.007940638 0.002796586 -0.002727972 0.000799476 -0.007391791 0.006788376 0.004773956 0.001830785 0.006747094 0.004502829 0.000408360 -0.003766404 0.002211076 0.004622735 0.000795297 -0.007917050 0.001395280 -0.006474966 0.003338283 0.004780506 0.001755276 0.001663934 -0.004598867 0.001068997 -0.006893755 0.003281334 0.012620775 0.003930877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -369.278637465946 -369.278663225064 -0.000025759118 -369.278661830089 0.000001394975 -369.278664608403 -0.000002778313 -369.278664620680 -0.000000012277 -369.278664624853 -0.000000004173 -369.278664624882 -0.000000000030 -369.278664624879 0.000000000003 -369.278664625 8 3.672105137930e+02 -1.861437699670e+03 6.225853280293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31127867. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 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 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 -13.967777 -9.916711 -9.908582 -9.902903 -9.879342 -9.877621 -9.877050 -9.873732 -9.873241 -0.817189 -0.729364 -0.688583 -0.627434 -0.606689 -0.603529 -0.542303 -0.511446 -0.460551 -0.436612 -0.405171 -0.391977 -0.389493 -0.378434 -0.358360 -0.341005 -0.335323 -0.321055 -0.317449 -0.312459 -0.306596 -0.299472 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0.78353 -0.51307 -0.58562 0.41413 -1.08377 -0.34256 -1.21343 -0.38789 -1.35305 -0.28857 0.41498 -0.22785 0.05557 0.29872 0.50309 0.38097 -0.32033 -0.07709 -0.26150 0.08970 -0.02037 -0.03758 -0.06852 0.00086 0.07473 -0.09801 -0.02003 0.01488 -0.01790 0.00222 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 11 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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 1.15938 0.83100 0.83204 0.77991 0.92040 0.90407 1.21417 0.10515 0.08821 0.47226 1.17440 0.81405 0.72504 0.48085 0.85404 0.85371 0.84769 -0.02420 -0.02292 -0.05092 1.17432 0.81411 0.72450 0.63325 0.86019 0.88485 0.90782 0.05255 0.18005 0.18827 1.17431 0.81415 0.72465 0.62984 0.87978 0.86738 0.90685 0.10157 0.11330 0.17932 1.17438 0.81415 0.73119 0.54553 0.88426 0.79356 0.89942 0.04666 0.00984 0.15791 1.17434 0.81424 0.73032 0.63761 0.82418 0.88550 0.91553 0.08988 0.15619 0.22999 1.17428 0.81423 0.72534 0.70822 0.88888 0.90736 0.90074 0.18743 0.22155 0.21324 1.17427 0.81427 0.72396 0.70497 0.91203 0.91428 0.87418 0.23829 0.24027 0.15129 1.17425 0.81428 0.72500 0.70485 0.88090 0.90461 0.92159 0.16390 0.21880 0.23451 0.51355 0.30518 0.51133 0.28824 0.51250 0.28175 0.51339 0.30261 0.51610 0.28999 0.51381 0.30314 0.51655 0.27461 0.50829 0.23909 0.51078 0.28166 0.51137 0.27549 0.51083 0.28164 0.51102 0.28088 0.51346 0.26873 0.51096 0.28089 0.51114 0.28438 0.50847 0.26404 0.51016 0.27816 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 N 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 -0.306597 0.348263 -0.419899 -0.391148 -0.056898 -0.457777 -0.741268 -0.747792 -0.742690 0.181274 0.200428 0.205745 0.184001 0.193911 0.183053 0.208844 0.252616 0.207562 0.213138 0.207527 0.208104 0.217809 0.208146 0.204481 0.227494 0.211673 0.00000 -6.29107707e-02 6.15064931e-02 3.56244186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1599 0.1563 0.9055 0.9327 -57.1654 -56.7187 -60.1802 -0.4367 -1.8551 0.7436 0.8560 1.3027 -2.1587 -0.4367 -1.8551 0.7436 -12.1564 8.2536 -6.7538 -3.7133 8.3983 3.3626 -1.0211 0.5973 0.4018 -2.1349 -1026.6439 -501.5837 -280.0540 -17.3339 -0.6187 -18.2187 -13.4544 -2.2414 -0.2980 -255.5935 -230.8511 -137.1372 1.5940 1.4310 0.9287 0 -369.2786646 7.4E-9 6.013E-5 0.6364371,0.9685395,-1.6049767,-0.3246925,-1.3792343,0.5528558 C01 [X(C8H17N1)] -0.0629108 0.0615065 0.3562442 @ 0.000034896 -0.000074863 0.000064878 -0.000074194 0.000034802 0.000044328 0.000093787 -0.000001105 0.000092017 -0.000048239 -0.000074659 0.000102639 -0.000036991 0.000145304 -0.000075178 -0.000055353 -0.000196499 0.000030003 -0.000063582 0.000037778 0.000068497 0.000050490 -0.000029769 -0.000088670 0.000095067 0.000131337 0.000144012 -0.000049589 0.000017762 -0.000074546 0.000021158 -0.000041445 -0.000036285 0.000045124 0.000044305 -0.000025969 -0.000052040 0.000048302 -0.000047502 -0.000048128 -0.000084738 0.000024429 0.000008752 0.000083273 -0.000040241 -0.000061367 0.000061177 -0.000023855 0.000101479 -0.000035953 0.000007052 0.000020672 0.000021832 -0.000032667 0.000014867 0.000005282 0.000000740 -0.000019442 -0.000001867 -0.000021035 -0.000038461 -0.000027931 0.000013626 0.000058029 -0.000033079 -0.000019928 0.000016588 0.000052126 0.000013792 0.000003752 -0.000045746 -0.000031449 -0.000050418 -0.000023938 -0.000031842 0.000033143 -0.000011686 -0.000056846 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264796 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6198.inp" -scrdir="/scratch/" chk=000264796-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 000264796 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 14 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 14.0030740 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 2 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 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| 0.000188 0.000066 0.008532 0.002369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.3631776985 124 284 124 36 36 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957026 0.000000 2.459622 1.560254 0.000000 2.468828 1.559549 2.529384 0.000000 1.485174 2.604820 1.547019 2.956571 0.000000 1.480695 2.585758 2.930313 1.543091 2.481573 0.000000 4.298530 1.550144 2.533008 2.535074 3.934786 3.922509 0.000000 3.749117 1.553311 2.563816 2.562828 3.202309 3.183774 2.518859 0.000000 2.470151 3.960565 2.550679 4.362139 1.539299 3.820879 5.069308 4.604234 0.000000 3.421805 2.196399 1.109158 3.497083 2.181640 3.931686 2.827492 2.741390 2.800188 0.000000 2.713632 2.185183 1.109040 2.819051 2.156002 3.341389 2.673993 3.508215 2.722631 1.791298 0.000000 2.727147 2.182790 2.820255 1.107826 3.366790 2.159229 2.672015 3.505306 4.538355 3.841951 2.657498 0.000000 3.429848 2.197004 3.497491 1.108742 3.956684 2.183456 2.835684 2.739074 5.417531 4.349384 3.843127 1.790151 0.000000 2.160094 2.882834 2.176914 3.363843 1.121800 2.762435 4.322247 2.890370 2.167844 2.483293 3.077372 4.048995 4.176771 0.000000 2.173388 2.899704 3.379399 2.187230 2.800732 1.119758 4.339738 2.908261 4.199644 4.197062 4.059587 3.085857 2.484716 2.611915 0.000000 2.111774 3.533345 3.919620 2.178927 3.420284 1.106143 4.698541 4.179872 4.581580 4.968401 4.139951 2.451595 2.531480 3.762241 1.790676 0.000000 1.029430 3.949399 3.374836 3.384805 2.096599 2.101141 5.324305 4.575850 2.625090 4.235040 3.613116 3.627983 4.244472 2.542449 2.552193 2.391177 0.000000 4.961125 2.204423 2.790050 3.512007 4.285054 4.765429 1.107150 2.770968 5.251916 2.632420 3.000208 3.708448 3.845258 4.571359 5.074876 5.641409 5.965788 0.000000 4.374717 2.203858 2.778523 2.777662 4.172543 4.160531 1.106554 3.497581 5.122894 3.208412 2.453968 2.449449 3.212804 4.802854 4.816439 4.790168 5.393294 1.789910 0.000000 4.968802 2.204768 3.510946 2.797543 4.783636 4.283864 1.107127 2.767737 6.040349 3.836244 3.712102 3.003710 2.647794 5.056700 4.591515 4.935490 5.974427 1.789050 1.790194 0.000000 4.494882 2.200854 3.529559 2.818927 4.192848 3.609820 2.757254 1.106912 5.649627 3.768562 4.354346 3.768015 2.538621 3.888031 3.253502 4.437614 5.309747 3.111777 3.780459 2.543182 0.000000 3.412922 2.223480 2.847983 2.840790 2.912725 2.887295 3.505920 1.104397 4.316765 3.090461 3.890656 3.884340 3.075845 2.290093 2.298553 3.888769 4.054311 3.798807 4.383078 3.793954 1.785362 0.000000 4.482729 2.200736 2.812600 3.528616 3.609224 4.166315 2.762815 1.106933 4.793699 2.531982 3.767399 4.352166 3.770719 3.224168 3.900050 5.208398 5.295369 2.552809 3.786251 3.115118 1.789390 1.784645 0.000000 2.748528 4.793390 3.521368 4.990551 2.199286 4.130336 6.030807 5.289290 1.107563 3.811843 3.750133 5.219269 5.999580 2.522855 4.387862 4.752360 2.468243 6.270629 6.114505 6.944225 6.302679 4.799723 5.546812 0.000000 2.715338 4.238082 2.803639 4.509651 2.180648 4.117011 5.134315 5.182601 1.105032 3.173364 2.514221 4.411363 5.613362 3.092427 4.738395 4.734850 2.918934 5.371507 4.947768 6.142811 6.181669 5.058574 5.414115 1.791491 0.000000 3.436883 4.287240 2.805046 5.014790 2.190447 4.656897 5.255646 4.752919 1.105208 2.599163 3.070612 5.254043 6.037159 2.505544 4.913483 5.523468 3.664256 5.204166 5.391031 6.272358 5.850991 4.528037 4.684040 1.787216 1.796463 0.000000 C8H17N 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 0 110.09230000000001 AuxInfo=1/0/N:9,7,8,4,6,3,5,2,1/E:(2,3)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s2;s5;s3;s3;s4;s4;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3039516 1.2589427 1.0332116 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= 3916 NPrTT= 19155 LenC2= 3853 LenP2D= 13857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.012578038368 -369.084606349011 -0.072028310643 -369.273505051812 -0.188898702800 -369.276006359333 -0.002501307521 -369.278495887291 -0.002489527958 -369.278532879168 -0.000036991877 -369.278537369893 -0.000004490725 -369.278627163654 -0.000089793762 -369.278627309747 -0.000000146093 -369.278627307773 0.000000001974 -369.278627325510 -0.000000017737 -369.278627325617 -0.000000000108 -369.278627325643 -0.000000000026 -369.278627325650 -0.000000000007 -369.278627326 14 3.672106744593e+02 -1.861437846981e+03 6.225853674979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31128079. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31135148. 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= 7750 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= 3.91D-15 1.23D-09 XBig12= 7.96D+01 2.01D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 4.04D+00 2.94D-01. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 6.61D-03 8.74D-03. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 1.17D-06 1.20D-04. 28 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 4.26D-11 6.50D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 1.95D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.329 0.775 91.631 -0.149 -0.306 81.266 144.594 0.887 143.960 1.655 -2.114 136.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT827.700S Mon Mar 5 23:33:38 2018 -13.96777 -9.91671 -9.90858 -9.90290 -9.87933 -9.87762 -9.87705 -9.87373 -9.87324 -0.81719 -0.72936 -0.68858 -0.62743 -0.60669 -0.60353 -0.54230 -0.51145 -0.46055 -0.43661 -0.40517 -0.39198 -0.38949 -0.37843 -0.35836 -0.34101 -0.33532 -0.32105 -0.31745 -0.31246 -0.30660 -0.29947 -0.28258 -0.26633 -0.25588 -0.25184 -0.15843 0.07043 0.08710 0.10063 0.11101 0.11350 0.12339 0.12861 0.13780 0.14006 0.15061 0.15938 0.16303 0.17202 0.17667 0.18429 0.18725 0.18973 0.19866 0.20601 0.21159 0.21679 0.22222 0.24506 0.25073 0.25523 0.26105 0.27713 0.28499 0.29829 0.31639 0.33583 0.34515 0.35035 0.36090 0.36688 0.37603 0.39872 0.40206 0.41959 0.43193 0.43869 0.47306 0.48650 0.51410 0.52455 0.54426 0.56497 0.57927 0.62383 0.67427 0.71984 0.74573 0.82827 0.85959 0.88358 0.91808 0.94803 0.96589 0.98984 1.00770 1.02515 1.05040 1.06179 1.06972 1.09241 1.10200 1.11393 1.13822 1.17279 1.18885 1.20402 1.21564 1.24316 1.27173 1.29296 1.31321 1.41796 1.48026 1.52383 22.47378 22.58416 22.59811 22.65520 22.66035 22.67219 22.69810 22.70592 31.52299 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 N 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 -0.306639 0.348515 -0.420043 -0.391134 -0.056825 -0.457770 -0.741293 -0.747877 -0.742696 0.181290 0.200447 0.205712 0.183973 0.193895 0.183043 0.208851 0.252617 0.207565 0.213131 0.207527 0.208110 0.217808 0.208153 0.204478 0.227490 0.211672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.054021 0.348515 -0.038306 -0.001449 0.137070 -0.065876 -0.113071 -0.113807 -0.099056 0.00000 -6.36093523e-02 7.47217606e-02 3.53644106e-01 1.01329368e+02 7.75490814e-01 9.16311491e+01 -1.49157081e-01 -3.06137284e-01 8.12659971e+01 -21.9743 -17.3461 -5.7778 -0.0006 -0.0004 0.0007 135.0771 143.3081 177.2574 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 135.0700 143.2744 177.2110 216.8953 225.7098 259.2914 271.9812 308.7149 318.4969 388.3387 406.8868 439.0337 458.2575 474.3311 549.8138 667.6656 719.3294 825.1128 850.9369 870.0438 904.2656 929.9674 942.8205 976.5631 981.7491 998.4940 1024.1207 1051.0007 1078.7746 1126.0905 1146.6750 1170.9380 1181.3062 1188.8204 1241.2276 1266.6608 1289.3667 1301.6155 1315.6140 1333.3326 1344.2346 1369.3181 1376.6029 1382.4645 1389.5689 1434.2593 1441.9985 1444.5111 1464.3004 1465.8259 1471.1430 1475.0067 1476.3844 1482.4654 1489.2446 2829.8055 2854.7671 2959.7124 2962.9429 2967.7288 2971.2640 2975.4811 3025.1294 3026.7067 3037.1903 3054.1184 3060.3471 3060.8606 3062.3573 3071.6727 3084.5688 3430.7748 2.5446 2.4173 1.0383 1.0601 1.2556 1.7614 2.1351 2.7084 1.9203 2.1813 2.2416 2.8603 2.8789 2.0706 1.7356 1.9197 2.7349 1.9694 1.7073 1.9313 2.0580 1.4534 1.8326 1.5117 1.4214 1.6940 1.7209 1.6290 2.3358 1.7379 2.1060 1.7607 1.5481 2.4867 1.5446 2.0353 1.3513 1.7860 1.2609 1.3646 1.5231 1.2657 1.3738 1.2431 1.2152 1.1460 1.2224 1.0871 1.0500 1.0667 1.0855 1.0644 1.0553 1.0714 1.0656 1.0803 1.0710 1.0372 1.0539 1.0407 1.0378 1.0558 1.0956 1.0948 1.1023 1.0995 1.0985 1.0993 1.0977 1.0978 1.0999 1.0747 0.0274 0.0292 0.0192 0.0294 0.0377 0.0698 0.0931 0.1521 0.1148 0.1938 0.2187 0.3248 0.3562 0.2745 0.3091 0.5042 0.8338 0.7900 0.7284 0.8613 0.9915 0.7406 0.9598 0.8494 0.8071 0.9951 1.0634 1.0602 1.6016 1.2984 1.6315 1.4224 1.2728 2.0707 1.4021 1.9240 1.3236 1.7828 1.2858 1.4293 1.6216 1.3983 1.5339 1.3998 1.3825 1.3890 1.4975 1.3365 1.3265 1.3504 1.3841 1.3644 1.3552 1.3872 1.3924 5.0969 5.1425 5.3534 5.4513 5.4005 5.3982 5.5074 5.9071 5.9093 5.9909 6.0425 6.0619 6.0679 6.0650 6.1027 6.1658 7.4528 0.4335 0.5663 0.0273 0.2149 0.0522 0.3616 1.3754 2.2852 1.5669 1.4761 0.5485 1.7477 6.2291 8.0778 52.8666 59.8334 0.2047 3.7897 2.1998 1.4031 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