Gaussian 09 GINC-KIMIK2025 CBGUSER 000144819 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.05452199999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5335.inp" -scrdir="/scratch/" chk=000144819.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144819 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 31 31 12 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 1 1 1 1 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 3 5 6 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2.3613 1.7729 1.8833 1.7823 1.8317 1.4828 1.0846 1.5354 1.5355 1.5354 1.5354 1.5354 1.5354 1.0997 1.0948 1.0907 1.0938 1.0976 1.096 1.0967 1.0956 1.0964 1.0966 1.0961 1.0965 1.092 1.102 1.0846 1.097 1.097 1.0963 1.0926 1.0968 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 3 1 3 1 1 2 2 6 1 1 1 7 7 8 2 2 2 10 10 11 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 1 1 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 4 5 5 6 13 6 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 104.5842 115.8403 103.6021 113.9469 118.9556 115.4518 116.6395 113.1673 107.9204 108.9515 108.9431 109.5093 109.8061 109.807 109.8035 108.9489 108.9446 109.5085 109.8095 109.8066 109.8022 107.8366 114.3778 114.9963 103.5194 104.2336 110.6438 113.5591 109.843 112.216 105.8608 108.6236 106.2998 111.6436 112.3841 110.6931 107.5001 107.3122 107.0476 111.5857 110.9941 111.6143 107.4786 107.4839 107.4693 115.285 106.8602 116.1352 102.4282 112.0388 101.9849 111.7895 111.8477 110.9254 107.4939 107.2573 107.283 113.4948 110.4678 111.5523 106.7238 107.2715 106.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 2 2 2 3 3 3 5 5 1 1 1 3 3 3 1 1 1 2 2 2 13 13 13 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 3 3 4 4 4 4 4 4 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 13 7 8 9 7 8 9 6 13 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -138.1072 156.3496 25.5972 -50.655 69.122 -170.7712 0.0018 119.7788 -120.1144 32.044 158.1365 -20.0088 99.7718 -140.1225 29.9948 149.7754 -90.1189 -118.5005 -3.9542 125.714 144.2038 -101.2499 28.4183 15.5362 130.0825 -100.2493 64.5933 -177.0912 -59.0769 -54.6475 63.668 -178.3177 -175.4745 -57.159 60.8553 58.9178 -61.9664 178.3976 178.1638 57.2796 -62.3564 -61.0071 178.1087 58.4727 60.2335 -179.9124 -60.0509 -59.3584 60.4957 -179.6428 179.813 -60.3329 59.5286 63.185 176.256 -70.765 -56.0581 57.0129 169.9918 -176.8856 -63.8146 49.1644 60.2243 -60.3772 179.8878 179.47 58.8685 -60.8665 -59.6999 179.6986 59.9636 62.2503 -177.9371 -59.0665 -57.3377 62.4749 -178.6545 -178.1696 -58.3569 60.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 7750 NPrTT= 36362 LenC2= 7342 LenP2D= 23099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.60D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00261 0.00290 0.00297 0.00299 0.00304 0.00326 0.00326 0.00704 0.03388 0.04083 0.04539 0.04594 0.04686 0.04835 0.05222 0.05328 0.05355 0.05378 0.05399 0.05435 0.05523 0.05577 0.05602 0.05616 0.05618 0.05641 0.05706 0.05879 0.06001 0.06091 0.06288 0.07772 0.11477 0.13106 0.14070 0.14784 0.15285 0.15740 0.15887 0.15909 0.15977 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16016 0.16025 0.16036 0.16073 0.16097 0.16184 0.16208 0.16350 0.16687 0.17509 0.19658 0.21485 0.23103 0.23595 0.25173 0.28873 0.28968 0.28993 0.29107 0.29258 0.29688 0.33306 0.33596 0.33767 0.33924 0.34012 0.34018 0.34027 0.34044 0.34056 0.34071 0.34084 0.34090 0.34101 0.34120 0.34129 0.34177 0.34398 0.34564 0.34697 0.34768 0.34923 0.35414 0.35887 0.41176 RFO step: Lambda=-3.18719734D-07. 1 2 3 0.00174666 0.00000134 0.00000000 0.00000094 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4.48605 3.64511 3.72059 3.67570 3.72313 2.88379 2.07866 2.91478 2.92742 2.93520 2.91782 2.93658 2.93226 2.09199 2.08336 2.09169 2.08923 2.09473 2.08936 2.09052 2.08828 2.09424 2.09014 2.09422 2.08969 2.08593 2.09620 2.08428 2.08982 2.08915 2.09370 2.08555 2.09473 2.09030 1.78583 1.85193 1.83059 1.90941 2.07440 1.97521 2.20197 1.85945 1.95200 2.01054 1.85123 1.83435 1.92182 1.91985 1.92280 2.02567 1.80392 1.87702 1.90351 1.93756 1.90979 1.91918 1.96878 1.93573 1.87411 1.87769 1.88500 1.95072 1.90599 1.95331 1.88160 1.89724 1.87200 1.94739 1.93424 1.92012 1.88577 1.88245 1.89212 1.94586 1.91503 1.94832 1.88337 1.88535 1.88362 1.94183 1.90603 1.96427 1.89063 1.87638 1.88237 1.94941 1.94276 1.91273 1.88636 1.88493 1.88558 1.95191 1.91239 1.94602 1.88344 1.88747 1.88013 -2.71965 2.49597 0.15275 -0.73389 1.39665 -2.84971 0.21175 2.34228 -1.90407 0.37367 2.71672 -0.01412 2.06855 -2.19543 0.93393 3.01660 -1.24739 -1.36248 0.72894 2.84603 -2.98385 -0.89244 1.22466 0.99052 3.08194 -1.08416 1.00548 3.08585 -1.12729 -1.08663 0.99374 3.06378 3.07421 -1.12860 0.94144 0.92574 -1.17656 3.01436 3.11190 1.00960 -1.08267 -1.05070 3.13019 1.03792 1.13749 -3.06025 -0.97293 -1.03669 1.04875 3.13607 3.12473 -1.07301 1.01431 1.01625 3.10234 -1.09093 -1.01136 1.07473 -3.11854 -3.11692 -1.03083 1.05908 0.98673 -1.12359 3.07486 -3.13151 1.04136 -1.04337 -1.00900 -3.11932 1.07913 1.23232 -2.96323 -0.88345 -1.00094 1.08669 -3.11671 -3.10278 -1.01515 1.06463 0.00000 0.00009 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00004 0.00006 -0.00001 0.00000 0.00004 0.00010 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 0.00009 -0.00005 -0.00008 0.00005 -0.00002 -0.00007 0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00001 -0.00003 0.00003 -0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00018 0.00037 0.00013 0.00005 0.00004 0.00021 0.00007 0.00007 -0.00008 0.00001 0.00007 -0.00002 0.00004 0.00010 0.00018 -0.00003 0.00000 0.00005 0.00007 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 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-0.00012 0.00000 -0.00079 -0.00078 -0.00085 -0.00147 -0.00146 -0.00153 -0.00131 -0.00130 -0.00137 -0.00075 -0.00082 -0.00103 -0.00084 -0.00092 -0.00112 -0.00045 -0.00053 -0.00073 0.00017 0.00007 0.00011 -0.00029 -0.00039 -0.00035 -0.00067 -0.00076 -0.00072 0.00011 0.00001 -0.00013 0.00045 0.00035 0.00021 0.00080 0.00070 0.00056 4.48600 3.64568 3.72071 3.67567 3.72325 2.88367 2.07871 2.91480 2.92744 2.93505 2.91798 2.93650 2.93221 2.09212 2.08368 2.09169 2.08922 2.09482 2.08942 2.09053 2.08830 2.09425 2.09013 2.09423 2.08972 2.08593 2.09640 2.08440 2.08985 2.08914 2.09371 2.08550 2.09475 2.09033 1.78655 1.85203 1.83024 1.90920 2.07473 1.97479 2.20166 1.85944 1.95232 2.01107 1.85064 1.83451 1.92163 1.91977 1.92299 2.02513 1.80432 1.87764 1.90340 1.93740 1.90961 1.91980 1.96864 1.93585 1.87391 1.87741 1.88487 1.95068 1.90602 1.95365 1.88171 1.89711 1.87166 1.94744 1.93416 1.92025 1.88576 1.88247 1.89200 1.94607 1.91490 1.94823 1.88334 1.88534 1.88369 1.94185 1.90617 1.96446 1.89049 1.87649 1.88204 1.94942 1.94301 1.91255 1.88630 1.88498 1.88551 1.95213 1.91229 1.94613 1.88331 1.88748 1.88001 -2.72005 2.49554 0.15193 -0.73289 1.39731 -2.84902 0.21286 2.34305 -1.90328 0.37422 2.71745 -0.01301 2.06951 -2.19423 0.93512 3.01764 -1.24610 -1.36458 0.72692 2.84382 -2.98584 -0.89435 1.22256 0.98849 3.07999 -1.08629 1.00421 3.08471 -1.12861 -1.08735 0.99316 3.06301 3.07343 -1.12925 0.94061 0.92555 -1.17672 3.01432 3.11186 1.00959 -1.08256 -1.05084 3.13007 1.03792 1.13671 -3.06103 -0.97378 -1.03816 1.04729 3.13454 3.12343 -1.07431 1.01294 1.01551 3.10152 -1.09195 -1.01220 1.07381 -3.11966 -3.11737 -1.03136 1.05835 0.98689 -1.12352 3.07497 -3.13180 1.04097 -1.04372 -1.00967 -3.12008 1.07841 1.23243 -2.96321 -0.88358 -1.00049 1.08705 -3.11650 -3.10199 -1.01445 1.06519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000027 0.005294 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.297816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 3 5 6 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2.3739 1.9289 1.9688 1.9451 1.9702 1.526 1.1 1.5424 1.5491 1.5532 1.544 1.554 1.5517 1.107 1.1025 1.1069 1.1056 1.1085 1.1056 1.1063 1.1051 1.1082 1.1061 1.1082 1.1058 1.1038 1.1093 1.103 1.1059 1.1055 1.1079 1.1036 1.1085 1.1061 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 3 1 3 1 1 2 2 6 1 1 1 7 7 8 2 2 2 10 10 11 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 1 1 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 4 5 5 6 13 6 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 102.3207 106.1076 104.8853 109.4011 118.8546 113.1713 126.1638 106.5388 111.8411 115.1955 106.0679 105.1007 110.112 109.9993 110.1683 116.0621 103.3571 107.5452 109.0628 111.0141 109.4227 109.961 112.803 110.9094 107.3789 107.5838 108.0028 111.7678 109.205 111.9162 107.8077 108.704 107.2574 111.5772 110.8236 110.015 108.0464 107.8565 108.4106 111.4897 109.7232 111.6307 107.9091 108.0226 107.9236 111.2586 109.2077 112.5446 108.325 107.5086 107.852 111.693 111.3122 109.5916 108.0805 107.9987 108.0355 111.836 109.572 111.4985 107.9134 108.1443 107.7237 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 2 2 2 3 3 3 5 5 1 1 1 3 3 3 1 1 1 2 2 2 13 13 13 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 3 3 4 4 4 4 4 4 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 7 8 9 7 8 9 6 13 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -155.8245 143.0085 8.752 -42.0488 80.022 -163.2761 12.1322 134.203 -109.0951 21.4095 155.6565 -0.8089 118.5192 -125.7891 53.5102 172.8383 -71.4701 -78.0641 41.7653 163.0657 -170.9622 -51.1328 70.1676 56.7527 176.5821 -62.1176 57.6095 176.8062 -64.5891 -62.2595 56.9372 175.5419 176.1392 -64.6642 53.9405 53.0408 -67.4117 172.7101 178.2985 57.846 -62.0322 -60.2008 179.3467 59.4685 65.1737 -175.3394 -55.7448 -59.3981 60.0888 179.6834 179.0341 -61.479 58.1156 58.227 177.7512 -62.5055 -57.9466 61.5775 -178.6792 -178.5865 -59.0623 60.681 56.5352 -64.3769 176.1766 -179.4222 59.6657 -59.7808 -57.8117 -178.7238 61.8297 70.607 -169.7804 -50.6177 -57.3496 62.263 -178.5743 -177.7765 -58.1638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.05452199999996 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0.21894 0.19722 1.17422 0.81417 0.72223 0.69909 0.93540 0.93297 0.85537 0.23452 0.22414 0.13613 1.17425 0.81424 0.72634 0.68327 0.92942 0.85212 0.92964 0.23468 0.11192 0.22668 1.17425 0.81424 0.72557 0.68077 0.87317 0.91843 0.92184 0.15108 0.20844 0.22057 0.51525 0.13807 0.51513 0.25792 0.51332 0.24420 0.51783 0.25473 0.51311 0.23183 0.51435 0.26916 0.51630 0.27705 0.51363 0.26476 0.51173 0.24101 0.51407 0.27503 0.51423 0.26663 0.51315 0.26853 0.51316 0.25792 0.51128 0.21527 0.51477 0.28041 0.52118 0.21789 0.51306 0.26150 0.51221 0.25132 0.51310 0.27228 0.51801 0.25995 0.51316 0.26409 0.51302 0.25652 -0.1869 -0.7187 0.0159 0.7428 -86.1051 -89.8124 -97.0961 0.0346 -0.9709 1.5578 4.8995 1.1921 -6.0916 0.0346 -0.9709 1.5578 1.4959 0.3381 4.9584 -0.5913 6.8157 -0.5044 -0.1916 3.7451 -0.2797 1.1787 -2738.7087 -933.2846 -562.3582 4.7994 -24.6688 -6.0466 11.2397 -12.2040 8.0400 -612.4456 -558.2878 -243.9675 1.3563 -7.6267 1.3010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.05452199999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373916 0.000000 1.928911 1.945098 0.000000 1.968849 3.392124 3.115183 0.000000 3.452548 1.970195 3.195473 4.989884 0.000000 2.981705 3.100862 1.526036 4.440436 3.599816 0.000000 2.973395 3.511285 3.211615 1.542435 5.412332 4.614331 0.000000 2.822140 3.851310 4.254184 1.549123 5.236658 5.633487 2.534191 0.000000 2.807542 4.752269 3.995204 1.553241 6.202087 5.009438 2.535825 2.543919 0.000000 3.382416 2.989776 3.621899 5.198262 1.544042 3.711746 5.983213 5.444242 6.133752 0.000000 4.415848 2.776885 4.473124 5.622821 1.553972 5.104459 6.028048 5.455508 6.969116 2.523135 0.000000 4.550997 2.851769 3.652559 6.098468 1.551686 3.596911 6.265442 6.557970 7.271040 2.551491 2.535000 0.000000 2.569126 2.492284 1.099980 3.045621 4.076717 2.188091 2.642211 4.326224 3.885504 4.680376 5.218737 4.415621 0.000000 3.353502 4.011140 2.169733 4.589430 4.650926 1.107032 4.769310 5.941049 4.822097 4.594010 6.147235 4.690736 2.512186 0.000000 3.105518 3.333579 2.201886 4.873211 3.246976 1.102468 5.321256 5.898230 5.419025 2.973316 4.791844 3.294553 3.119072 1.780459 0.000000 3.924161 3.442567 2.181656 5.260162 3.824762 1.106872 5.179212 6.433051 5.935008 4.207651 5.294207 3.375910 2.560169 1.786348 1.787427 0.000000 3.171075 2.904920 3.108993 2.205943 4.858929 4.591252 1.105573 2.820565 3.513331 5.679320 5.331132 5.644276 2.570617 4.973891 5.288322 4.993760 0.000000 3.940800 4.510904 4.317848 2.175475 6.411778 5.699569 1.108484 2.739105 2.804242 6.989435 6.887991 7.303734 3.693727 5.784641 6.415316 6.249107 1.789025 0.000000 3.234204 3.830059 2.990223 2.207852 5.704319 4.182444 1.105641 3.511759 2.757147 6.248831 6.538281 6.348022 2.170211 4.155349 5.036020 4.678456 1.796860 1.782794 0.000000 2.924332 4.270274 4.669732 2.209987 5.308182 5.898557 3.509503 1.106256 2.810826 5.224889 5.492567 6.739098 4.953975 6.194124 5.972433 6.793216 3.830647 3.771535 4.382053 0.000000 3.054457 3.342680 4.230488 2.199564 4.694196 5.675662 2.772146 1.105069 3.513158 5.136348 4.683718 6.013204 4.336870 6.168174 5.925536 6.350525 2.604457 3.063418 3.815899 1.789526 0.000000 3.832684 4.817666 5.152860 2.191603 6.295589 6.554033 2.795212 1.108223 2.781833 6.550644 6.437140 7.586434 5.051954 6.774629 6.901268 7.329947 3.201272 2.538154 3.791829 1.789921 1.795241 0.000000 3.022782 4.951201 3.771256 2.212376 6.398847 4.554211 2.796640 3.518390 1.106054 6.320048 7.362581 7.283405 3.556099 4.157104 5.066725 5.451079 3.803805 3.189220 2.560362 3.827633 4.378549 3.806436 0.000000 3.822140 5.562385 4.926773 2.191463 7.123134 6.009380 2.776143 2.795058 1.108215 7.142230 7.772252 8.208762 4.657504 5.796296 6.486206 6.877833 3.812307 2.586861 3.072610 3.173011 3.804653 2.573947 1.790348 0.000000 2.930847 5.136655 4.452047 2.213974 6.308608 5.316708 3.511325 2.795888 1.105817 5.982256 7.052041 7.477507 4.582961 5.126631 5.515849 6.337775 4.383397 3.811812 3.792699 2.608605 3.820387 3.125202 1.789697 1.790321 0.000000 3.081153 3.188824 3.901605 4.758545 2.199641 4.257180 5.754759 4.782455 5.638806 1.103826 2.760995 3.519816 4.922967 5.021922 3.592584 4.932986 5.545855 6.677148 6.162146 4.396008 4.540556 5.874780 5.982153 6.604716 5.358712 0.000000 4.481123 3.953862 4.652314 6.289105 2.177498 4.558617 7.075828 6.446812 7.206676 1.109263 2.762152 2.777328 5.707809 5.439212 3.708333 4.920596 6.726457 8.074933 7.344396 6.157693 6.087542 7.546958 7.394980 8.215561 6.993744 1.794111 0.000000 3.179552 3.244773 3.233683 5.130767 2.215049 2.963270 5.922321 5.653359 5.865116 1.102952 3.508472 2.838669 4.331307 3.728520 2.055199 3.554879 5.762646 6.973405 6.011612 5.451821 5.524563 6.753052 5.876776 6.934766 5.704121 1.779742 1.788042 0.000000 4.924416 2.899018 4.735856 5.877168 2.215458 5.480703 6.015741 5.699073 7.329227 3.502992 1.105887 2.781982 5.293349 6.544749 5.355798 5.515154 5.164750 6.813432 6.534755 5.920361 4.801821 6.588703 7.718247 8.048497 7.556768 3.791400 3.777671 4.387742 0.000000 4.189447 2.973265 4.697987 5.206648 2.210387 5.518675 5.780707 4.778798 6.531832 2.779251 1.105530 3.510764 5.426435 6.479319 5.211620 5.889178 5.162163 6.547493 6.438195 4.702587 3.997017 5.728656 7.070829 7.271668 6.531608 2.557809 3.132762 3.800051 1.789986 0.000000 5.300828 3.797925 5.349220 6.637386 2.190202 5.762641 7.111243 6.442327 7.923049 2.754939 1.107939 2.783802 6.165072 6.814126 5.291561 5.894602 6.433586 7.982744 7.593867 6.369040 5.695839 7.434054 8.300934 8.760746 7.918892 3.090031 2.529038 3.784515 1.791009 1.791137 0.000000 4.460621 3.135934 3.293265 6.100745 2.213511 2.823168 6.251979 6.796001 7.112857 2.804161 3.513236 1.103624 4.062972 3.862977 2.506963 2.477586 5.761776 7.335597 6.153117 6.986664 6.403011 7.826052 6.964127 8.096257 7.330471 3.832328 3.117918 2.643325 3.817704 4.384704 3.790211 0.000000 5.434677 3.849229 4.693552 7.058682 2.188342 4.497071 7.317008 7.411768 8.210791 2.810900 2.752506 1.108482 5.504258 5.554959 4.011171 4.259927 6.691141 8.346576 7.434535 7.489919 6.837008 8.459722 8.252181 9.168759 8.327017 3.814196 2.578440 3.209415 3.086254 3.781056 2.539032 1.788651 0.000000 5.013701 2.939778 3.910435 6.303641 2.211177 4.043068 6.215209 6.749745 7.581806 3.522286 2.804323 1.106140 4.439517 5.130486 4.012570 3.630036 5.452798 7.199168 6.293863 7.085852 6.101117 7.703282 7.597640 8.437517 7.925916 4.380799 3.801692 3.851588 2.595602 3.818551 3.170850 1.789372 1.788524 0.000000 1.1514029 0.4285333 0.3864036 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 36362 LenC2= 7280 LenP2D= 22595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.25D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1075.49713425757 -1075.61707346201 -0.119939204448 -1075.94382280742 -0.326749345403 -1075.94412401191 -0.000301204497 -1075.94909757964 -0.004973567722 -1075.94962316736 -0.000525587727 -1075.94967529547 -0.000052128104 -1075.94967649153 -0.000001196067 -1075.94987580981 -0.000199318274 -1075.94987698332 -0.000001173509 -1075.94987700543 -0.000000022113 -1075.94987705374 -0.000000048307 -1075.94987705906 -0.000000005323 -1075.94987705938 -0.000000000318 -1075.94987705943 -0.000000000049 -1075.94987705947 -0.000000000042 -1075.94987705946 0.000000000013 -1075.94987706 17 1.072831623170e+03 -4.573400288999e+03 1.405560324111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35364755e-02 -2.82765722e-01 6.26770066e-03 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 15 15 6 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 1 1 1 1 0.008667810 0.041389008 0.062140739 0.028377330 0.059555618 -0.057178905 -0.004051768 -0.056952803 -0.024798529 0.007894178 -0.002791330 -0.027238351 -0.013765307 -0.011825315 0.030254249 0.002121218 -0.047676363 0.014443375 0.012751369 0.001952535 -0.005978004 -0.002505177 0.003687066 0.001884459 -0.001956538 -0.004546882 0.005638594 -0.033522963 0.020530361 0.022666993 0.004361738 0.003268300 -0.002886259 -0.006579275 0.001697702 -0.004975084 0.002986799 0.002007516 -0.013874285 0.000191363 -0.008274146 -0.000107926 -0.003994544 0.003329147 0.005053380 -0.007034398 0.004247579 0.000108659 -0.008572061 0.002013637 -0.001216873 0.007597478 0.002458524 -0.002278737 -0.000197833 -0.007060030 0.000301211 -0.001344271 0.001807709 0.006277426 -0.005458641 -0.001046044 -0.003260322 0.008101482 0.000817969 -0.001835148 0.000752165 -0.006374167 0.000255858 0.004737321 0.003787723 -0.004113339 -0.001358873 0.001910213 0.005931941 0.009087991 -0.002604826 -0.004129287 -0.010076756 0.004606830 0.003320797 0.006786306 -0.008525074 -0.003480699 0.000172838 0.001257005 -0.006181055 0.005250194 0.000647129 0.002189529 -0.006478443 -0.000845108 0.004014178 0.001637436 -0.007816939 0.000846175 -0.004757952 0.003388997 0.004376718 0.000179782 0.001978461 -0.006171477 0.062140739 0.015868506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.00390370753 -1076.00397862807 -0.000074920548 -1076.00397616902 0.000002459051 -1076.00397920075 -0.000003031728 -1076.00428863111 -0.000309430364 -1076.00428955510 -0.000000923985 -1076.00428942402 0.000000131081 -1076.00428964491 -0.000000220895 -1076.00428965494 -0.000000010025 -1076.00428965687 -0.000000001935 -1076.00428965701 -0.000000000133 -1076.00428965702 -0.000000000009 -1076.00428965703 -0.000000000017 -1076.00428966 13 1.071587763329e+03 -4.503109811172e+03 1.371175027715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.329764 -76.329466 -9.921602 -9.920601 -9.912286 -9.891782 -9.884846 -9.884192 -9.882558 -9.882514 -9.880420 -9.879646 -6.306710 -6.306215 -4.525218 -4.524778 -4.521331 -4.520800 -4.518923 -4.518460 -0.736582 -0.728608 -0.697139 -0.617092 -0.614568 -0.612736 -0.611848 -0.609948 -0.521967 -0.505541 -0.462211 -0.444639 -0.409477 -0.393689 -0.386995 -0.384849 -0.384016 -0.379604 -0.363365 -0.351727 -0.343692 -0.340350 -0.338213 -0.335885 -0.324612 -0.316016 -0.314492 -0.295878 -0.289197 -0.288275 -0.287862 -0.274600 -0.240359 -0.219771 -0.206450 -0.196092 -0.043827 0.011051 0.021239 0.042939 0.055357 0.082532 0.094442 0.107516 0.116666 0.119559 0.122205 0.124224 0.125236 0.128940 0.141195 0.148639 0.155631 0.162296 0.167241 0.169398 0.170443 0.176574 0.181416 0.183856 0.192573 0.193508 0.199318 0.205353 0.211611 0.212470 0.215266 0.224553 0.239483 0.245294 0.249968 0.272768 0.284296 0.286639 0.289677 0.292118 0.302869 0.314135 0.318869 0.329271 0.344139 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2.728607 2.671644 2.645824 2.754514 2.656119 2.628605 2.641359 2.602994 2.598711 2.627222 2.614596 2.638408 2.819679 2.697077 2.803459 2.688106 2.737897 2.724702 2.711833 2.770542 2.778198 11.461450 11.487546 11.472563 11.498031 11.481905 11.501950 25.451225 25.533660 57.414834 57.414003 57.407884 57.395738 57.397386 57.395385 57.395169 57.383480 57.370840 57.376840 431.450549 431.543114 1.071587763329D+03 PT3172.100S 2017-07-22T00:12:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P P C 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 H H H H 0.390759 0.430116 -0.890877 -0.146913 -0.141326 -0.676890 -0.675508 -0.675410 -0.673648 -0.728253 -0.682565 -0.688347 0.346677 0.226952 0.242482 0.227442 0.255056 0.216484 0.206647 0.221608 0.247252 0.210897 0.219142 0.218326 0.228915 0.273450 0.204824 0.260934 0.225443 0.236471 0.214624 0.222032 0.222747 0.230456 0.00000 -9.89178 -9.88485 -9.88419 -9.88256 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74259 1.22673 0.96149 1.02174 0.98661 0.98707 1.82471 1.82860 1.83145 0.16764 0.16705 0.16614 0.48742 0.52681 0.56299 0.25089 0.40659 0.51348 0.74259 1.22673 0.96140 1.02209 0.98960 0.95112 1.82563 1.82855 1.83045 0.16752 0.16696 0.16654 0.49576 0.53069 0.54650 0.30737 0.32485 0.57251 1.17437 0.81423 0.69429 0.81395 0.86921 0.85128 0.88223 0.23457 0.14758 0.25091 1.17447 0.81412 0.70746 0.63831 0.82274 0.85394 0.85399 0.12858 0.05825 0.06874 1.17448 0.81411 0.70813 0.64409 0.82158 0.85218 0.85471 0.12709 0.03209 0.08171 1.17425 0.81432 0.72419 0.69010 0.90904 0.87503 0.91846 0.19561 0.13484 0.20783 1.17427 0.81427 0.72427 0.69466 0.92087 0.91643 0.86162 0.22403 0.21073 0.12707 1.17429 0.81429 0.72463 0.68684 0.91921 0.85267 0.92189 0.22955 0.11445 0.22544 1.17429 0.81427 0.72535 0.68601 0.87669 0.90692 0.90762 0.16784 0.20535 0.20229 1.17428 0.81426 0.72539 0.69179 0.92221 0.92273 0.85182 0.20419 0.22978 0.11788 1.17429 0.81428 0.72449 0.69316 0.91356 0.85765 0.92124 0.22982 0.12268 0.22294 1.17428 0.81428 0.72407 0.69453 0.87762 0.90519 0.91228 0.16268 0.19364 0.21757 0.50998 0.19402 0.50823 0.26863 0.51249 0.26793 0.50890 0.27468 0.50902 0.24570 0.50861 0.27919 0.51174 0.28115 0.50998 0.27036 0.50871 0.25543 0.50956 0.28277 0.51028 0.26946 0.50883 0.27792 0.50966 0.26466 0.50922 0.25775 0.50913 0.28920 0.51380 0.26946 0.50973 0.26673 0.50973 0.26372 0.50919 0.28029 0.51343 0.24766 0.50892 0.28007 0.50984 0.26762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P P C 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 H H H H 0.340002 0.343121 -0.732613 -0.120599 -0.110155 -0.643681 -0.668217 -0.663257 -0.666627 -0.654330 -0.674114 -0.676144 0.295995 0.223142 0.219578 0.216419 0.245274 0.212198 0.207107 0.219660 0.235869 0.207670 0.220258 0.213244 0.225679 0.233030 0.201666 0.216745 0.223541 0.226551 0.210520 0.238918 0.211004 0.222547 0.00000 -1.81237098e-02 -2.44024482e-01 -4.98775554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0461 -0.6202 -0.1268 0.6347 -86.4036 -91.3616 -96.3529 -0.1714 -1.5069 1.5540 4.9691 0.0111 -4.9802 -0.1714 -1.5069 1.5540 1.4911 -18.5811 -6.7161 -0.3509 1.9345 -2.1718 -0.7100 -3.2272 -1.6327 0.3994 -2997.3243 -972.9736 -595.0204 48.5037 -3.1195 45.2718 1.9606 30.5075 3.5016 -675.6824 -604.8273 -257.6401 0.9395 6.1077 18.8875 0 -1076.0042897 3.051E-9 3.691E-5 3.6944071,0.0082833,-3.7026903,-0.1274171,-1.1203235,1.1553594 C01 [X(C10H22P2)] -0.0181237 -0.2440245 -0.0498776 @ 0.000029592 0.000146231 -0.000010382 0.000015926 -0.000020005 0.000038786 -0.000073025 -0.000033694 -0.000001965 0.000046508 -0.000058190 0.000082407 -0.000009188 0.000010099 -0.000133307 0.000059130 0.000030131 -0.000129621 0.000013401 0.000051125 0.000011451 -0.000037464 -0.000002366 0.000005806 -0.000021786 -0.000001170 -0.000054144 0.000101645 0.000007079 -0.000020335 -0.000019203 -0.000028388 0.000031230 0.000007883 -0.000014449 0.000065357 0.000037200 -0.000000625 -0.000006871 -0.000012870 -0.000065858 0.000016034 -0.000037073 0.000016061 0.000092305 0.000000277 -0.000004513 0.000012649 -0.000016128 -0.000010016 0.000004600 0.000026972 -0.000010702 -0.000015682 0.000016485 -0.000008725 -0.000040639 -0.000003055 0.000008723 -0.000002279 -0.000007890 0.000004178 -0.000012260 -0.000005483 0.000016990 -0.000013556 0.000013654 0.000009129 0.000009758 -0.000002734 0.000010999 -0.000020996 -0.000002923 0.000012184 0.000005965 -0.000007160 0.000005861 0.000005292 -0.000047030 -0.000005482 0.000044756 -0.000011584 -0.000042327 0.000035494 -0.000000427 -0.000000502 -0.000006363 -0.000017102 0.000012872 -0.000006687 -0.000004410 -0.000016486 0.000011960 -0.000015909 -0.000002260 -0.000001125 -0.000002458 -0.000005098 0.000008448 -0.000013769 -0.000010807 -0.000006087 182.05452199999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144819 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22P2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.05452199999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5746.inp" -scrdir="/scratch/" chk=000144819-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 000144819 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 31 31 12 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 1 1 1 1 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000072 0.080021 0.029705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.3427306780 180 400 180 56 56 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.05452199999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373916 0.000000 1.928911 1.945098 0.000000 1.968849 3.392124 3.115184 0.000000 3.452548 1.970194 3.195472 4.989884 0.000000 2.981704 3.100862 1.526035 4.440436 3.599816 0.000000 2.973394 3.511285 3.211615 1.542435 5.412331 4.614330 0.000000 2.822140 3.851310 4.254184 1.549123 5.236657 5.633486 2.534191 0.000000 2.807542 4.752269 3.995204 1.553241 6.202087 5.009438 2.535825 2.543920 0.000000 3.382416 2.989776 3.621899 5.198262 1.544043 3.711746 5.983213 5.444242 6.133753 0.000000 4.415848 2.776886 4.473125 5.622821 1.553972 5.104459 6.028048 5.455508 6.969116 2.523135 0.000000 4.550997 2.851769 3.652559 6.098468 1.551687 3.596910 6.265441 6.557969 7.271039 2.551491 2.535001 0.000000 2.569126 2.492284 1.099981 3.045621 4.076717 2.188091 2.642211 4.326223 3.885504 4.680376 5.218738 4.415621 0.000000 3.353502 4.011140 2.169733 4.589431 4.650926 1.107032 4.769309 5.941049 4.822097 4.594010 6.147235 4.690736 2.512186 0.000000 3.105519 3.333579 2.201885 4.873211 3.246977 1.102467 5.321256 5.898231 5.419025 2.973317 4.791844 3.294553 3.119072 1.780459 0.000000 3.924161 3.442567 2.181655 5.260162 3.824762 1.106873 5.179212 6.433051 5.935008 4.207651 5.294207 3.375909 2.560169 1.786349 1.787427 0.000000 3.171075 2.904920 3.108993 2.205944 4.858928 4.591252 1.105573 2.820566 3.513331 5.679320 5.331132 5.644275 2.570617 4.973891 5.288322 4.993760 0.000000 3.940800 4.510904 4.317848 2.175475 6.411778 5.699569 1.108484 2.739104 2.804242 6.989435 6.887991 7.303734 3.693727 5.784640 6.415317 6.249107 1.789025 0.000000 3.234205 3.830060 2.990224 2.207853 5.704319 4.182444 1.105641 3.511759 2.757147 6.248832 6.538282 6.348023 2.170211 4.155349 5.036020 4.678456 1.796861 1.782794 0.000000 2.924332 4.270274 4.669733 2.209986 5.308182 5.898557 3.509502 1.106256 2.810825 5.224890 5.492567 6.739098 4.953975 6.194124 5.972434 6.793216 3.830647 3.771534 4.382053 0.000000 3.054458 3.342680 4.230489 2.199564 4.694196 5.675662 2.772146 1.105068 3.513159 5.136349 4.683718 6.013204 4.336871 6.168175 5.925536 6.350526 2.604458 3.063418 3.815900 1.789525 0.000000 3.832684 4.817665 5.152861 2.191603 6.295588 6.554033 2.795212 1.108223 2.781834 6.550644 6.437140 7.586434 5.051953 6.774629 6.901268 7.329947 3.201272 2.538154 3.791830 1.789920 1.795240 0.000000 3.022782 4.951201 3.771257 2.212377 6.398848 4.554211 2.796641 3.518390 1.106054 6.320048 7.362582 7.283405 3.556099 4.157104 5.066725 5.451080 3.803806 3.189220 2.560362 3.827633 4.378549 3.806437 0.000000 3.822139 5.562384 4.926773 2.191463 7.123133 6.009380 2.776143 2.795059 1.108215 7.142230 7.772252 8.208762 4.657503 5.796296 6.486206 6.877832 3.812307 2.586861 3.072609 3.173010 3.804653 2.573947 1.790349 0.000000 2.930846 5.136655 4.452047 2.213974 6.308608 5.316707 3.511325 2.795888 1.105817 5.982256 7.052041 7.477507 4.582960 5.126631 5.515849 6.337775 4.383398 3.811812 3.792699 2.608604 3.820387 3.125202 1.789698 1.790322 0.000000 3.081153 3.188823 3.901604 4.758545 2.199641 4.257180 5.754759 4.782454 5.638806 1.103826 2.760994 3.519816 4.922967 5.021922 3.592584 4.932986 5.545855 6.677148 6.162147 4.396009 4.540556 5.874780 5.982154 6.604716 5.358711 0.000000 4.481123 3.953862 4.652314 6.289105 2.177498 4.558616 7.075827 6.446812 7.206676 1.109263 2.762152 2.777328 5.707809 5.439212 3.708333 4.920596 6.726457 8.074932 7.344396 6.157694 6.087543 7.546959 7.394980 8.215561 6.993744 1.794111 0.000000 3.179551 3.244773 3.233683 5.130767 2.215050 2.963269 5.922320 5.653358 5.865115 1.102953 3.508473 2.838669 4.331307 3.728520 2.055199 3.554879 5.762646 6.973405 6.011612 5.451821 5.524563 6.753052 5.876776 6.934766 5.704120 1.779742 1.788042 0.000000 4.924417 2.899018 4.735856 5.877168 2.215458 5.480703 6.015741 5.699073 7.329227 3.502993 1.105887 2.781983 5.293350 6.544750 5.355799 5.515154 5.164749 6.813432 6.534756 5.920361 4.801822 6.588703 7.718248 8.048496 7.556768 3.791400 3.777671 4.387743 0.000000 4.189447 2.973265 4.697987 5.206648 2.210387 5.518675 5.780707 4.778798 6.531832 2.779252 1.105530 3.510765 5.426435 6.479319 5.211621 5.889178 5.162163 6.547492 6.438196 4.702587 3.997017 5.728655 7.070829 7.271668 6.531608 2.557808 3.132763 3.800051 1.789987 0.000000 5.300829 3.797925 5.349220 6.637386 2.190202 5.762640 7.111242 6.442327 7.923049 2.754939 1.107939 2.783802 6.165072 6.814127 5.291561 5.894602 6.433586 7.982743 7.593868 6.369041 5.695839 7.434053 8.300935 8.760745 7.918892 3.090031 2.529038 3.784515 1.791009 1.791138 0.000000 4.460621 3.135934 3.293265 6.100745 2.213511 2.823168 6.251979 6.796000 7.112857 2.804161 3.513237 1.103624 4.062972 3.862978 2.506963 2.477586 5.761775 7.335597 6.153117 6.986665 6.403012 7.826052 6.964127 8.096257 7.330471 3.832328 3.117918 2.643326 3.817705 4.384705 3.790211 0.000000 5.434677 3.849229 4.693551 7.058681 2.188342 4.497071 7.317007 7.411768 8.210790 2.810899 2.752506 1.108482 5.504258 5.554958 4.011171 4.259926 6.691140 8.346575 7.434535 7.489919 6.837008 8.459721 8.252181 9.168758 8.327017 3.814196 2.578439 3.209415 3.086254 3.781056 2.539032 1.788650 0.000000 5.013702 2.939778 3.910434 6.303641 2.211178 4.043068 6.215208 6.749744 7.581806 3.522286 2.804323 1.106141 4.439517 5.130486 4.012571 3.630035 5.452797 7.199168 6.293863 7.085852 6.101117 7.703282 7.597640 8.437517 7.925916 4.380799 3.801692 3.851589 2.595602 3.818552 3.170850 1.789372 1.788523 0.000000 C10H22P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.05452199999996 AuxInfo=1/0/N:6,7,8,9,10,11,12,3,4,5,1,2/E:(2,3,4,5,6,7)(9,10)(11,12)/CRV:11.2,12.2/rA:34P2P2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s3;s4;s4;s4;s5;s5;s5;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1514029 0.4285334 0.3864036 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= 7750 NPrTT= 36362 LenC2= 7280 LenP2D= 22595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.25D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1075.56317368649 -1075.65084108482 -0.087667398333 -1075.98401505601 -0.333173971183 -1075.99307203136 -0.009056975357 -1076.00332675523 -0.010254723868 -1076.00406430974 -0.000737554508 -1076.00408883299 -0.000024523252 -1076.00409629275 -0.000007459763 -1076.00409756410 -0.000001271350 -1076.00431970266 -0.000222138553 -1076.00432037740 -0.000000674749 -1076.00432031279 0.000000064615 -1076.00432042469 -0.000000111897 -1076.00432042770 -0.000000003016 -1076.00432042870 -0.000000000997 -1076.00432042873 -0.000000000030 -1076.00432042878 -0.000000000048 -1076.00432043 17 1.071587563974e+03 -4.503109251658e+03 1.371174636578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664839. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 3.28D+02 8.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 7.32D+01 1.69D+00. 102 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 3.74D-01 9.43D-02. 102 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 6.70D-05 7.13D-04. 43 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.55D-09 4.62D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.35D-13 7.22D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 1.07D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.252 -2.325 146.779 -5.983 0.590 132.863 356.901 -15.639 264.147 -44.365 10.997 284.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.200S 2017-07-22T00:19:45.000+02:00 -76.32978 -76.32948 -9.92161 -9.92060 -9.91228 -9.89178 -9.88484 -9.88420 -9.88256 -9.88252 -9.88041 -9.87965 -6.30672 -6.30623 -4.52523 -4.52479 -4.52134 -4.52081 -4.51894 -4.51847 -0.73658 -0.72861 -0.69714 -0.61709 -0.61457 -0.61273 -0.61185 -0.60995 -0.52197 -0.50554 -0.46221 -0.44464 -0.40948 -0.39369 -0.38700 -0.38485 -0.38401 -0.37960 -0.36336 -0.35173 -0.34369 -0.34035 -0.33821 -0.33589 -0.32461 -0.31601 -0.31449 -0.29588 -0.28920 -0.28828 -0.28786 -0.27460 -0.24036 -0.21978 -0.20645 -0.19610 -0.04384 0.01105 0.02123 0.04292 0.05536 0.08253 0.09444 0.10751 0.11666 0.11956 0.12220 0.12422 0.12524 0.12894 0.14120 0.14864 0.15563 0.16229 0.16724 0.16940 0.17045 0.17658 0.18142 0.18385 0.19258 0.19351 0.19932 0.20535 0.21161 0.21247 0.21527 0.22455 0.23948 0.24530 0.24996 0.27278 0.28429 0.28664 0.28967 0.29212 0.30287 0.31414 0.31887 0.32927 0.34414 0.34805 0.35632 0.36237 0.37262 0.38737 0.39064 0.40771 0.41078 0.41158 0.41374 0.43401 0.44429 0.45330 0.47329 0.50231 0.51048 0.51525 0.52346 0.53650 0.54319 0.58552 0.62576 0.63071 0.65042 0.71610 0.72697 0.76808 0.85334 0.87106 0.88977 0.92489 0.95731 0.96277 0.96621 0.97388 0.97914 1.00102 1.05215 1.06261 1.07342 1.07876 1.08371 1.09740 1.11067 1.11344 1.13507 1.14349 1.14963 1.15798 1.17240 1.21909 1.23583 1.24810 1.25776 1.26326 1.28670 1.31772 1.33530 1.35529 4.65939 4.75683 4.76465 4.78160 4.89224 4.92763 6.40269 6.46964 22.50139 22.50932 22.52520 22.63280 22.63613 22.64345 22.64725 22.66030 22.66434 22.66996 166.77965 166.86376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P P C 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 H H H H 0.339934 0.343163 -0.732497 -0.120590 -0.110427 -0.643690 -0.668244 -0.663253 -0.666645 -0.654297 -0.674029 -0.676044 0.295986 0.223147 0.219575 0.216407 0.245282 0.212197 0.207116 0.219655 0.235873 0.207669 0.220263 0.213244 0.225686 0.233046 0.201669 0.216755 0.223536 0.226547 0.210515 0.238893 0.211012 0.222544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P P C C C C C C C C C C 0.339934 0.343163 -0.436511 -0.120590 -0.110427 0.015439 -0.003649 -0.000056 -0.007452 -0.002826 -0.013430 -0.003595 0.00000 5.96155173e-03 2.44960587e-01 -4.87431040e-02 2.08252372e+02 -2.32477372e+00 1.46779289e+02 -5.98295089e+00 5.90360790e-01 1.32863422e+02 -5.6733 0.0006 0.0018 0.0021 14.6987 20.1212 26.0328 64.2563 76.2075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7722 63.7451 76.1899 89.9294 153.8273 171.5494 181.6382 207.0826 214.2672 223.1741 237.2427 255.1661 258.7239 260.2470 276.5541 277.8095 287.1818 289.4422 329.3044 349.1784 358.2774 375.1013 387.5969 388.8740 423.4245 460.3611 506.0904 534.0456 549.1910 640.4234 798.8786 799.1749 928.2622 932.1883 935.3881 938.2096 943.7125 944.2871 985.0284 997.0269 1009.0192 1013.4037 1015.6375 1018.2129 1067.2542 1101.2941 1167.6336 1172.7587 1206.2525 1211.2852 1221.4577 1224.6290 1280.0210 1372.0537 1373.4512 1373.6904 1374.0160 1389.3536 1398.6835 1401.8422 1451.3513 1455.0432 1457.6704 1459.9630 1461.7374 1465.6294 1469.5334 1470.5441 1475.9997 1478.6154 1479.5189 1480.1067 1489.6347 1491.3955 2959.4293 2960.8825 2962.7798 2963.5894 2964.8716 2968.2519 2972.8437 3047.8974 3051.8824 3052.9898 3053.3056 3057.8997 3058.3268 3064.7112 3068.4083 3073.4416 3074.3733 3077.5992 3078.9404 3085.4647 3094.3298 3100.4528 2.8401 3.0254 3.5410 4.4900 3.7190 2.6931 1.2575 1.9217 1.1034 1.5041 1.1950 1.4050 1.2782 1.1642 1.4392 2.3538 2.1616 1.4169 3.1670 2.7958 2.8568 2.8743 2.3919 2.7207 3.8712 3.8963 3.8829 3.3494 4.5519 4.6716 3.0467 3.0233 1.6713 1.6380 1.5808 1.5952 1.2016 1.2025 1.1253 1.2740 1.4255 1.4194 1.4231 1.3663 1.4104 4.3666 2.0172 2.0032 2.8305 2.8923 3.0149 3.0564 1.2833 1.1920 1.1961 1.1929 1.1918 1.1931 1.1955 1.1926 1.0494 1.0494 1.0476 1.0479 1.0482 1.0476 1.0459 1.0477 1.0514 1.0503 1.0493 1.0504 1.0502 1.0501 1.0354 1.0355 1.0393 1.0362 1.0361 1.0378 1.0372 1.0978 1.0984 1.0987 1.0986 1.0968 1.0974 1.0940 1.1007 1.0993 1.1001 1.0992 1.0897 1.0983 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