Gaussian 09 GINC-KIMIK2024 CBGUSER 000290255 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:12,13,14,7,8,11,6,9,5,10,4,3,1,2/E:(1,2,3)(4,5)/rA:37OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1s3;s2;s3;s10;s10;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23561.inp" -scrdir="/scratch/" chk=000290255.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 000290255 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 9 5 10 6 9 11 5 6 7 8 15 16 17 18 19 20 21 22 23 24 25 12 13 14 26 27 28 29 30 31 32 33 34 35 36 37 1.4576 1.4291 1.4091 1.4687 1.4963 1.4963 1.4916 1.5584 1.5552 1.5354 1.5295 1.1056 1.1099 1.1119 1.0931 1.0993 1.0949 1.1022 1.0912 1.098 1.1095 1.111 1.5238 1.5318 1.5313 1.0999 1.1025 1.1029 1.0982 1.0914 1.1005 1.0959 1.0985 1.0927 1.096 1.0951 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 5 5 6 6 9 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 3 3 24 2 2 2 12 12 13 3 3 3 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 9 10 9 11 11 6 7 8 7 8 8 2 4 15 4 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 24 25 24 25 25 12 13 14 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.8945 119.606 111.367 111.0166 110.2845 107.3005 108.4839 110.1118 109.2575 110.8464 110.7464 104.4949 110.5428 107.7279 106.7586 112.4307 114.452 110.1446 113.0861 107.7074 110.2313 108.8023 106.6991 112.7586 110.0454 111.3606 107.5685 107.784 107.0843 109.9691 112.3174 110.797 108.0163 106.6861 108.8568 110.3429 108.5944 102.297 114.3759 109.1641 111.3921 109.7855 100.1398 109.565 112.3357 112.4281 111.8847 115.1423 109.007 108.8416 108.6154 108.2921 106.6098 111.7396 112.3328 110.2233 108.6029 105.0012 108.6369 111.2585 110.4224 111.5874 106.6126 108.5488 108.2317 110.9225 111.0329 112.1791 107.6116 107.7388 107.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 9 9 9 5 5 5 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 4 15 3 24 25 1 4 15 12 13 14 4 16 17 4 16 17 1 24 25 1 24 25 26 27 28 26 27 28 1 2 15 1 2 15 1 2 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -171.9912 -57.4768 68.2465 57.1593 -68.9376 173.2091 -73.957 168.89 42.5923 62.5832 -179.0822 -61.345 58.1486 -65.6842 176.671 -178.5456 57.6217 -60.0232 -56.766 66.0101 -168.4401 179.5115 -57.7124 67.8374 -61.3468 176.3346 60.4221 62.5784 -59.7402 -175.6526 54.6127 167.6911 -67.2315 172.5402 -74.3814 50.6959 -66.1168 46.9616 172.039 -56.0376 69.4355 -173.886 -173.4609 -47.9878 68.6907 64.2261 -170.3008 -53.6223 -60.9804 59.1193 177.7062 55.6946 175.7943 -65.6188 178.0676 -61.8327 56.7542 61.4301 -178.2471 -56.2667 -57.1454 63.1774 -174.8422 -178.587 -58.2642 63.7162 -67.9224 169.7278 48.4281 -178.4141 59.236 -62.0637 54.319 -68.0309 170.6694 61.7636 -56.4142 -176.8355 178.2025 60.0247 -60.3966 -54.2413 -172.4191 67.1596 -45.965 -165.5721 74.5726 -168.3311 72.0618 -47.7935 64.1623 -55.4448 -175.3001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8085 LenP2D= 26845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00288 0.00315 0.00355 0.00415 0.00478 0.00594 0.00728 0.00945 0.01278 0.01470 0.01615 0.03463 0.04060 0.04456 0.04529 0.05137 0.05361 0.05447 0.05551 0.05571 0.05614 0.05655 0.05673 0.05685 0.05708 0.05770 0.05814 0.05892 0.06374 0.06697 0.06808 0.07155 0.07314 0.07441 0.08001 0.08954 0.09155 0.09709 0.10649 0.11786 0.12451 0.14061 0.15329 0.15544 0.15703 0.15849 0.15943 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16019 0.16029 0.16039 0.16062 0.16129 0.16224 0.16461 0.17223 0.17280 0.17760 0.18941 0.21912 0.26375 0.27098 0.27752 0.29068 0.29183 0.29613 0.30139 0.30732 0.31320 0.31959 0.32415 0.32518 0.32567 0.32662 0.32957 0.33081 0.33364 0.33403 0.33477 0.33621 0.33737 0.33783 0.33887 0.33930 0.34134 0.34212 0.34231 0.34255 0.34369 0.34410 0.34495 0.34601 0.34644 0.35058 0.37039 0.38120 0.40557 0.49087 RFO step: Lambda=-3.90454544D-08. 1 2 0.00088506 0.00000045 0.00000036 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.82264 2.75798 2.68294 2.85942 2.79729 2.77970 2.78367 2.93845 2.94551 2.92343 2.92060 2.11563 2.12574 2.08949 2.09367 2.08449 2.09068 2.08232 2.09117 2.08425 2.13399 2.08328 2.91825 2.91109 2.91605 2.11611 2.08872 2.08685 2.08117 2.09122 2.08628 2.08670 2.08564 2.08820 2.08893 2.08800 2.08637 1.91496 2.09132 1.92902 1.98744 1.97330 1.85604 1.90563 1.93413 1.90119 1.93056 1.93434 1.91079 1.92853 1.85672 1.90538 1.95634 1.90587 1.94883 1.94070 1.89674 1.90068 1.90183 1.87317 1.94886 1.92496 1.92710 1.88660 1.88256 1.89208 1.92567 1.92013 1.92565 1.89546 1.89865 1.89768 1.93665 1.89399 1.85889 1.94476 1.91663 1.91074 1.88722 1.79238 1.95228 1.94000 1.94648 1.93948 1.98537 1.91487 1.90960 1.88588 1.88154 1.88375 1.92564 1.92571 1.91736 1.91137 1.88761 1.89549 1.93340 1.91733 1.92839 1.88978 1.89947 1.89456 1.94294 1.90254 1.94612 1.88296 1.90642 1.88075 3.11692 -1.06714 0.99954 1.07938 -1.06289 -3.11847 -1.11728 3.05271 0.93878 1.54351 -2.68750 -0.60644 1.00889 -1.11794 3.10720 -3.03081 1.12554 -0.93251 -1.05192 1.06070 -3.10234 2.98014 -1.19042 0.92972 -1.08073 3.08792 1.02441 1.13999 -0.97455 -3.03805 0.98554 3.08791 -1.05090 3.03431 -1.14651 0.99786 -1.11347 0.98889 3.13327 -0.96305 1.18670 -3.05836 -3.01477 -0.86502 1.17310 1.13827 -2.99517 -0.95704 -0.96913 1.12890 -3.06351 1.05092 -3.13423 -1.04346 -3.10441 -1.00637 1.08440 1.08623 -3.10598 -1.01225 -0.96780 1.12318 -3.06628 -3.07837 -0.98739 1.10633 -1.10907 3.05972 0.97044 -3.06389 1.10489 -0.98439 1.04441 -1.06999 3.12391 1.14878 -0.93825 -3.02806 -3.12001 1.07614 -1.01367 -0.94118 -3.02822 1.16516 -0.97080 -3.04584 1.16309 -3.08683 1.12131 -0.95295 1.02118 -1.05387 -3.12812 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 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-0.00004 0.00002 -0.00001 -0.00007 0.00016 0.00016 0.00011 0.00011 0.00011 0.00006 0.00016 0.00016 0.00011 -0.00073 -0.00078 -0.00076 -0.00064 -0.00069 -0.00067 -0.00070 -0.00075 -0.00073 -0.00096 -0.00078 -0.00089 -0.00091 -0.00074 -0.00085 -0.00097 -0.00080 -0.00091 -0.00073 -0.00074 -0.00076 -0.00096 -0.00097 -0.00099 -0.00093 -0.00093 -0.00096 -0.00151 -0.00148 -0.00134 -0.00125 -0.00122 -0.00108 -0.00139 -0.00136 -0.00122 2.82267 2.75798 2.68289 2.85946 2.79725 2.77962 2.78358 2.93838 2.94566 2.92338 2.92059 2.11568 2.12577 2.08946 2.09367 2.08450 2.09070 2.08232 2.09118 2.08428 2.13400 2.08328 2.91823 2.91112 2.91606 2.11613 2.08874 2.08687 2.08122 2.09124 2.08624 2.08669 2.08565 2.08820 2.08891 2.08804 2.08635 1.91501 2.09142 1.92906 1.98748 1.97351 1.85596 1.90567 1.93412 1.90122 1.93059 1.93433 1.91068 1.92856 1.85680 1.90535 1.95641 1.90583 1.94889 1.94067 1.89680 1.90063 1.90179 1.87317 1.94890 1.92493 1.92711 1.88660 1.88257 1.89205 1.92568 1.92009 1.92569 1.89543 1.89864 1.89770 1.93661 1.89401 1.85892 1.94477 1.91670 1.91065 1.88696 1.79240 1.95244 1.94014 1.94642 1.93948 1.98540 1.91496 1.90965 1.88580 1.88148 1.88369 1.92550 1.92575 1.91742 1.91128 1.88770 1.89552 1.93323 1.91738 1.92841 1.88985 1.89953 1.89455 1.94293 1.90258 1.94596 1.88292 1.90664 1.88069 3.11694 -1.06721 0.99949 1.07936 -1.06291 -3.11840 -1.11670 3.05334 0.93942 1.54404 -2.68691 -0.60577 1.00886 -1.11793 3.10719 -3.03048 1.12591 -0.93215 -1.05186 1.06077 -3.10233 2.97994 -1.19062 0.92946 -1.08064 3.08801 1.02448 1.14036 -0.97417 -3.03770 0.98550 3.08773 -1.05103 3.03429 -1.14667 0.99775 -1.11349 0.98874 3.13316 -0.96298 1.18673 -3.05838 -3.01472 -0.86501 1.17306 1.13829 -2.99518 -0.95711 -0.96897 1.12906 -3.06340 1.05103 -3.13412 -1.04340 -3.10425 -1.00622 1.08451 1.08550 -3.10676 -1.01301 -0.96844 1.12248 -3.06695 -3.07907 -0.98814 1.10561 -1.11003 3.05894 0.96955 -3.06481 1.10416 -0.98524 1.04343 -1.07079 3.12300 1.14806 -0.93899 -3.02882 -3.12097 1.07517 -1.01466 -0.94211 -3.02915 1.16420 -0.97231 -3.04733 1.16174 -3.08808 1.12009 -0.95403 1.01979 -1.05523 -3.12934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.004802 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.758467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 9 5 10 6 9 11 5 6 7 8 15 16 17 18 19 20 21 22 23 24 25 12 13 14 26 27 28 29 30 31 32 33 34 35 36 37 1.4937 1.4595 1.4198 1.5131 1.4803 1.471 1.4731 1.555 1.5587 1.547 1.5455 1.1195 1.1249 1.1057 1.1079 1.1031 1.1063 1.1019 1.1066 1.1029 1.1293 1.1024 1.5443 1.5405 1.5431 1.1198 1.1053 1.1043 1.1013 1.1066 1.104 1.1042 1.1037 1.105 1.1054 1.1049 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 5 5 6 6 9 5 5 5 6 6 7 1 1 1 2 2 4 3 3 3 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 1 3 3 24 2 2 2 12 12 13 3 3 3 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 9 10 9 11 11 6 7 8 7 8 8 2 4 15 4 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 24 25 24 25 25 12 13 14 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.7193 119.8236 110.5245 113.872 113.0619 106.3432 109.1846 110.8172 108.9299 110.6131 110.8298 109.4804 110.4967 106.3822 109.1702 112.0901 109.1983 111.6597 111.1941 108.6753 108.9012 108.9667 107.3247 111.6613 110.2921 110.4146 108.0943 107.8628 108.4081 110.3328 110.0152 110.3318 108.6018 108.7845 108.7293 110.9619 108.5178 106.5065 111.4265 109.8148 109.4776 108.1298 102.6959 111.8576 111.1536 111.5249 111.124 113.7531 109.7137 109.4117 108.0529 107.8042 107.9309 110.3313 110.3351 109.8566 109.5136 108.1518 108.6034 110.7758 109.8551 110.4885 108.2767 108.8318 108.5505 111.322 109.0074 111.5042 107.8856 109.2299 107.7588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 9 9 9 5 5 5 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 4 15 3 24 25 1 4 15 12 13 14 4 16 17 4 16 17 1 24 25 1 24 25 26 27 28 26 27 28 1 2 15 1 2 15 1 2 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 178.5863 -61.1428 57.2695 61.8439 -60.8993 -178.6752 -64.0152 174.9073 53.7879 88.4366 -153.9824 -34.7467 57.8054 -64.0531 178.0292 -173.6527 64.4888 -53.4289 -60.2705 60.7737 -177.7508 170.7496 -68.2062 53.2692 -61.9212 176.9245 58.6942 65.3168 -55.8374 -174.0677 56.4674 176.924 -60.2123 173.8531 -65.6903 57.1734 -63.7972 56.6593 179.5231 -55.1784 67.9928 -175.2312 -172.7334 -49.5622 67.2139 65.2181 -171.6106 -54.8346 -55.5273 64.6812 -175.5263 60.2134 -179.5781 -59.7856 -177.8694 -57.6609 62.1316 62.2363 -177.9594 -57.9977 -55.4509 64.3534 -175.6849 -176.3777 -56.5734 63.3883 -63.5448 175.3091 55.602 -175.5482 63.3057 -56.4014 59.8401 -61.3061 178.9868 65.8205 -53.7579 -173.495 -178.7634 61.6582 -58.0789 -53.9259 -173.5042 66.7587 -55.6225 -174.514 66.64 -176.8624 64.2461 -54.5999 58.5093 -60.3823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 178.12319999999994 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2.116234 3.904575 3.353981 3.384927 5.328710 4.352952 1.102427 4.955333 2.663798 4.739221 6.448612 4.938174 3.589361 3.750639 4.210357 5.483742 5.947635 5.938853 3.697347 5.114656 5.021948 1.822303 0.000000 4.199871 6.007938 2.180061 4.287485 4.598523 2.818346 5.232825 5.091376 2.824039 6.927517 1.119797 7.262788 8.246164 6.692683 4.453730 2.684976 3.087782 5.146309 6.240473 5.392955 4.819651 5.320040 6.101457 2.725846 3.114962 0.000000 3.983312 6.123696 2.118964 4.628506 4.846257 3.421353 5.918601 4.951564 2.683167 6.999017 1.105303 6.960225 8.391698 7.016689 5.045461 3.809992 3.674526 6.109682 6.793860 6.120473 4.313202 5.244212 5.929950 3.165073 2.414652 1.800768 0.000000 4.515413 6.175182 2.114400 4.124603 4.886613 2.720538 5.141575 4.425008 3.399864 7.332442 1.104315 7.569004 8.547412 7.463580 5.110404 3.168677 2.444987 5.397575 6.115250 5.042642 4.065794 4.367667 5.516357 3.825498 3.653647 1.797131 1.786836 0.000000 2.415876 2.749629 4.790792 4.423732 3.087529 5.208233 5.475401 4.591265 3.666514 2.186199 6.036068 1.101307 3.500473 2.802323 3.585051 5.597663 6.166880 5.737556 5.381810 6.442954 4.269019 5.693940 4.384303 4.072835 3.765590 6.487510 6.060806 6.846990 0.000000 4.058557 3.446364 6.470336 5.660572 4.286357 6.672889 6.385442 5.831337 5.354517 2.190235 7.760538 1.106625 2.824066 2.816395 4.627863 6.959962 7.629795 6.575772 6.023463 7.415489 5.706861 6.916542 5.347314 5.587768 5.523348 8.141819 7.840592 8.562109 1.803242 0.000000 3.486489 2.677987 5.712436 4.693212 3.654482 5.858036 5.510567 4.462279 4.915040 2.182154 7.094554 1.104009 2.760025 3.506699 4.390246 6.392642 6.662262 5.984339 5.096782 6.416141 4.317919 5.496858 3.849615 5.449249 5.159140 7.672160 7.223491 7.726016 1.785854 1.795259 0.000000 4.876456 2.669346 6.692755 4.684710 3.828297 6.033458 4.380461 5.218844 6.092357 2.190704 8.086638 3.508650 1.104232 2.753048 3.883386 6.063445 6.798458 4.384333 3.619038 5.355314 5.818918 6.023585 4.579112 6.066695 6.870846 8.291290 8.659143 8.646814 4.350027 3.824349 3.785276 0.000000 4.705345 2.549072 6.657869 4.733718 3.967246 6.208058 4.789619 4.734691 6.107560 2.178554 8.123442 2.801100 1.103672 3.496687 4.474410 6.547979 6.905816 5.172702 3.964321 5.680018 5.172439 5.576607 3.859855 6.394232 6.732269 8.554859 8.565402 8.628120 3.783655 3.209283 2.561115 1.789360 0.000000 5.210336 3.375439 7.402632 5.756432 4.620573 7.064163 5.830670 6.082043 6.551480 2.187657 8.804881 2.782471 1.105029 2.852138 4.788136 7.194900 7.922323 5.915187 5.134210 6.843885 6.420355 7.020215 5.370501 6.608339 7.097624 9.081165 9.183877 9.475056 3.811449 2.609209 3.079799 1.796708 1.793094 0.000000 3.849764 2.773361 5.569574 4.293262 3.034080 5.111663 4.309207 5.379845 4.677437 2.200816 6.752996 3.519471 2.798296 1.105413 2.425978 4.807434 6.093641 3.871896 4.158499 5.393691 5.774269 6.281744 5.224492 4.256268 5.436196 6.694429 7.281776 7.518429 3.804308 3.841768 4.357516 2.550580 3.780092 3.229103 0.000000 4.283901 3.473770 6.429125 5.467497 3.991478 6.310599 5.785669 6.279278 5.268878 2.170866 7.617015 2.819523 2.777573 1.104923 3.664880 6.162639 7.352347 5.524738 5.541201 6.891801 6.446802 7.304543 5.995977 4.971874 5.735245 7.649015 7.923067 8.486676 3.197822 2.632784 3.819666 3.071186 3.807861 2.637403 1.786902 0.000000 2.794517 2.861706 4.777494 4.267286 2.746253 4.815830 4.882201 5.222233 3.554177 2.202082 5.883293 2.780571 3.512386 1.104057 2.311148 4.658399 5.904764 4.622987 4.956112 5.951469 5.266069 6.241296 5.228645 3.195404 4.048772 5.893523 6.176137 6.797008 2.578279 3.125555 3.796637 3.785157 4.352251 3.850393 1.801334 1.784365 0.000000 1.1481888 0.4365796 0.3740681 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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8071 LenP2D= 26705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.78D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 185 185 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -636.917544403548 -637.028328526526 -0.110784122978 -637.271505393940 -0.243176867414 -637.277805478398 -0.006300084458 -637.282986190553 -0.005180712155 -637.283088570582 -0.000102380029 -637.283093684965 -0.000005114383 -637.283179687956 -0.000086002991 -637.283179962365 -0.000000274409 -637.283179989528 -0.000000027163 -637.283180075681 -0.000000086153 -637.283180077198 -0.000000001517 -637.283180077318 -0.000000000120 -637.283180077333 -0.000000000015 -637.283180077312 0.000000000021 -637.283180077 15 6.345619112281e+02 -3.596087886408e+03 1.269036883676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11350030e-01 2.32006533e-01 -9.71349240e-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 27 28 29 30 31 32 33 34 35 36 37 8 8 7 6 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 1 0.001191352 0.006692252 0.009276377 -0.003170609 -0.016248168 -0.000549483 -0.007425463 0.007272386 -0.015392829 -0.002794427 0.001034378 -0.013279073 -0.001923505 -0.005409152 0.013581978 0.000242352 0.000767085 0.013714864 0.005135934 -0.003324866 0.003104109 0.005131984 0.009443501 0.009949275 -0.006454769 -0.003922230 0.016870330 0.006931849 -0.003231839 0.001126580 0.003503727 -0.004259169 0.017037563 -0.003245784 0.009822834 0.005432736 0.004208074 0.000755221 0.002672208 0.003465467 -0.000331738 -0.003699423 -0.004029246 -0.003081547 -0.008260209 0.000799129 0.003732567 -0.006790458 0.002016970 0.002388491 -0.000580439 -0.001187468 0.003302822 -0.008948897 0.003392430 -0.000638410 0.001160486 -0.005781836 -0.004580170 0.001474104 -0.001539780 0.000273111 0.000112018 -0.006735380 -0.007253546 -0.001223546 0.002370070 -0.002523920 -0.000839847 -0.006345851 0.001907580 -0.009187869 -0.006909079 -0.000394679 -0.007697375 0.000742734 0.001914958 -0.010416816 0.000038290 0.002722000 0.000047634 -0.000550881 -0.001589837 -0.000699110 0.000719196 0.000827684 -0.003013374 0.010149443 0.002390045 -0.001356472 0.001400953 -0.001363128 0.002229276 -0.000244262 -0.004553200 -0.004124006 -0.002216930 0.002208622 0.003018281 0.007285828 0.003759301 -0.000998777 -0.000063664 -0.006363893 -0.000236434 0.006048120 0.002832442 -0.000143306 -0.004154966 0.005022211 -0.003370078 0.017037563 0.005780166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.296544167101 -637.296563350654 -0.000019183554 -637.296563332478 0.000000018177 -637.296563420824 -0.000000088346 -637.296563425770 -0.000000004946 -637.296563426727 -0.000000000957 -637.296563426752 -0.000000000025 -637.296563426763 -0.000000000012 -637.296563427 8 6.340334225189e+02 -3.573640426434e+03 1.258101569572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85927 0.94695 0.92047 1.07918 1.07246 1.25139 0.27843 0.29675 0.41266 1.13235 0.85936 0.93841 0.93286 0.95571 1.20138 1.26737 0.16231 0.42222 0.43201 1.15938 0.83089 0.83329 0.72448 0.89652 0.90074 1.22430 0.02742 0.06457 0.40378 1.17437 0.81390 0.72561 0.49772 0.84614 0.85237 0.87468 -0.00438 -0.02087 -0.04855 1.17457 0.81389 0.75133 0.58082 0.78837 0.77585 0.90914 0.00209 0.05045 0.14471 1.17437 0.81409 0.72882 0.65534 0.90617 0.81113 0.90264 0.17115 0.08314 0.21144 1.17425 0.81426 0.72293 0.71750 0.92784 0.87350 0.90502 0.23486 0.16785 0.20763 1.17423 0.81426 0.72358 0.70614 0.92846 0.93282 0.85035 0.22540 0.23536 0.13696 1.17444 0.81416 0.74909 0.61458 0.74219 0.90529 0.91314 0.04651 0.14738 0.18320 1.17459 0.81397 0.75421 0.43170 0.73428 0.84413 0.88538 -0.00667 0.00504 0.01403 1.17428 0.81436 0.73365 0.68807 0.81605 0.93705 0.92593 0.10666 0.21730 0.20938 1.17425 0.81427 0.72706 0.68957 0.93088 0.88886 0.89286 0.21157 0.18242 0.18199 1.17426 0.81424 0.72736 0.69333 0.88530 0.89491 0.92945 0.16709 0.17818 0.24219 1.17423 0.81427 0.72559 0.70410 0.92617 0.91902 0.87123 0.23826 0.23488 0.14251 0.51693 0.30566 0.50969 0.30686 0.51578 0.25413 0.51101 0.29126 0.50842 0.24551 0.51035 0.28200 0.50724 0.23679 0.51141 0.29862 0.50890 0.25718 0.50996 0.32883 0.51801 0.25305 0.50895 0.30177 0.51221 0.26428 0.51252 0.25428 0.50715 0.23131 0.50989 0.29979 0.50957 0.26849 0.51055 0.27111 0.50918 0.25885 0.50982 0.29178 0.51010 0.27080 0.50908 0.26850 0.51064 0.24512 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 35 36 37 O O N C 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 H -0.250004 -0.303982 -0.065369 0.289029 0.008785 -0.458294 -0.745635 -0.727569 -0.289988 0.349354 -0.622717 -0.693724 -0.706308 -0.750251 0.177416 0.183446 0.230091 0.197727 0.246066 0.207647 0.255968 0.189971 0.233921 0.161212 0.228934 0.189283 0.223511 0.233204 0.261542 0.190320 0.221949 0.218339 0.231978 0.198396 0.219096 0.222426 0.244231 0.00000 -2.92433564e-01 1.27914264e-01 -9.85306508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7433 0.3251 -2.5044 2.6325 -79.0050 -87.3311 -89.8804 0.1661 1.4636 -1.5122 6.4005 -1.9256 -4.4749 0.1661 1.4636 -1.5122 -4.3553 0.4883 8.4477 -10.3723 8.0627 -2.1962 5.2335 -3.6118 3.3406 1.5043 -2840.2847 -993.3558 -496.3880 -1.0071 -39.2732 -35.5148 30.2958 -26.1622 36.6234 -634.8594 -594.3522 -256.5340 1.8408 -19.3259 -10.5578 0 -637.2965634 3.521E-9 1.399E-5 4.7586339,-1.4316498,-3.3269841,0.123479,1.0881655,-1.1242992 C01 [X(C11H23N1O2)] -0.2924336 0.1279143 -0.9853065 @ 0.000019452 0.000001147 0.000007866 -0.000024598 0.000030362 0.000013153 0.000006054 0.000023042 -0.000028729 0.000044206 -0.000029763 0.000008300 -0.000008954 -0.000026411 0.000009021 -0.000037557 0.000004672 0.000008757 0.000003160 0.000019160 0.000004501 0.000006299 -0.000001347 -0.000007150 -0.000029747 -0.000015105 0.000007580 0.000003686 -0.000001392 -0.000008156 0.000028408 -0.000033727 0.000020433 -0.000009914 -0.000032972 0.000019338 0.000018131 -0.000010200 -0.000008759 -0.000017755 0.000006530 -0.000021126 -0.000007208 -0.000010600 -0.000010727 0.000005005 -0.000004515 -0.000005950 0.000012435 -0.000005205 0.000001132 0.000006514 -0.000005448 0.000003765 0.000006687 -0.000000579 0.000009048 0.000003574 -0.000011152 0.000009008 0.000002892 0.000002720 0.000004417 -0.000000498 0.000002111 0.000002094 0.000009455 0.000002524 0.000007703 -0.000006095 0.000000940 0.000000533 0.000002187 0.000000471 -0.000009324 -0.000007587 -0.000008355 -0.000008578 -0.000016235 -0.000002038 -0.000007077 -0.000009645 -0.000006645 0.000001248 -0.000017106 0.000019718 -0.000021005 0.000000878 0.000016602 -0.000005145 -0.000004839 0.000016821 -0.000011112 -0.000013864 0.000014000 -0.000001913 0.000006663 0.000015340 0.000007096 -0.000000736 0.000009644 0.000000858 0.000020585 -0.000003200 0.000008576 0.000004299 0.000015910 -0.000015166 0.000001764 0.000006940 0.000015489 178.12319999999994 AuxInfo=1/0/N:12,13,14,7,8,11,6,9,5,10,4,3,1,2/E:(1,2,3)(4,5)/rA:37OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1s3;s2;s3;s10;s10;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290255 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:12,13,14,7,8,11,6,9,5,10,4,3,1,2/E:(1,2,3)(4,5)/rA:37OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1s3;s2;s3;s10;s10;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24537.inp" -scrdir="/scratch/" chk=000290255-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 000290255 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000476 0.000135 0.083192 0.028457 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.953838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.2088449018 186 428 186 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 37 37 37 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,13,14,7,8,11,6,9,5,10,4,3,1,2/E:(1,2,3)(4,5)/rA:37OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1s3;s2;s3;s10;s10;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379323 0.000000 2.414489 4.170607 0.000000 2.505097 2.425587 2.514740 0.000000 1.493678 1.419751 2.870467 1.554960 0.000000 2.866326 3.753905 1.480259 1.558700 2.492281 0.000000 3.853114 2.952710 3.850208 1.547011 2.528265 2.527313 0.000000 3.026863 2.891863 3.055308 1.545515 2.552383 2.552323 2.546028 0.000000 1.459461 3.661322 1.470954 2.912271 2.414993 2.425221 4.270168 3.620702 0.000000 3.036026 1.513140 5.240935 3.862550 2.538130 5.028635 4.314210 4.342952 4.366964 0.000000 3.734436 5.619435 1.473052 3.850119 4.275888 2.475060 5.002240 4.354770 2.455843 6.628997 0.000000 3.096260 2.475598 5.481102 4.605148 3.295611 5.647646 5.412120 4.729110 4.475927 1.544270 6.822278 0.000000 4.459864 2.384799 6.514610 4.713046 3.693890 6.075677 4.752039 5.045191 5.802291 1.540485 7.941494 2.544568 0.000000 3.353572 2.531674 5.411384 4.377034 2.911052 5.218493 4.731264 5.263310 4.343599 1.543109 6.635609 2.552374 2.543159 0.000000 2.104219 2.112952 3.199593 2.194584 1.119545 2.713203 2.736763 3.517388 2.596938 2.813471 4.409412 3.798284 3.950500 2.575655 0.000000 3.322713 4.091422 2.158829 2.197929 2.782371 1.124894 2.670983 3.515434 2.739748 5.212506 2.804147 6.015170 6.247571 5.090906 2.527718 0.000000 3.853852 4.583820 2.112331 2.184595 3.461016 1.105709 2.811704 2.739700 3.376680 5.959697 2.671594 6.572375 6.888591 6.252443 3.747621 1.796874 0.000000 4.118647 3.311550 4.127485 2.210443 2.755181 2.790223 1.107924 3.520977 4.383502 4.441209 5.151989 5.692349 4.907874 4.496097 2.492344 2.462800 3.213509 0.000000 4.209816 2.663165 4.684157 2.189433 2.807823 3.496474 1.103066 2.775648 4.931258 3.937668 5.947353 5.102511 4.046395 4.571481 3.138067 3.708362 3.807932 1.789801 0.000000 4.679065 3.970631 4.178679 2.193452 3.498667 2.767117 1.106340 2.814995 4.910593 5.380752 5.139393 6.412257 5.752880 5.835992 3.738784 2.974757 2.598107 1.789818 1.792063 0.000000 2.703022 3.280382 2.685867 2.187772 2.817165 2.760895 3.504745 1.101915 3.200697 4.562388 3.932453 4.611017 5.468036 5.473443 3.833699 3.823389 3.015240 4.368611 3.804032 3.803026 0.000000 4.032985 3.894616 3.502595 2.187218 3.514136 2.830590 2.763681 1.106600 4.391132 5.378119 4.568885 5.818124 5.956233 6.270648 4.357506 3.799393 2.564484 3.799915 3.074603 2.576674 1.793522 0.000000 3.393897 2.542285 4.022247 2.188525 2.783163 3.513557 2.822273 1.102938 4.322308 3.906211 5.388153 4.283876 4.345564 5.065045 3.805296 4.359558 3.777004 3.826602 2.600924 3.219683 1.792593 1.795784 0.000000 2.110010 3.948004 2.156979 3.311153 2.655429 2.715818 4.388777 4.367014 1.129261 4.484749 2.817477 4.820180 5.910869 4.076905 2.333028 2.544948 3.729578 4.212293 5.101521 5.086254 4.150842 5.109107 5.033646 0.000000 2.063892 4.438198 2.116234 3.904575 3.353980 3.384926 5.328710 4.352952 1.102427 4.955333 2.663798 4.739220 6.448612 4.938175 3.589361 3.750639 4.210357 5.483741 5.947635 5.938854 3.697347 5.114656 5.021947 1.822303 0.000000 4.199871 6.007938 2.180060 4.287486 4.598522 2.818345 5.232825 5.091375 2.824039 6.927516 1.119796 7.262786 8.246164 6.692683 4.453729 2.684976 3.087782 5.146308 6.240473 5.392955 4.819650 5.320040 6.101457 2.725845 3.114961 0.000000 3.983312 6.123696 2.118964 4.628506 4.846257 3.421352 5.918601 4.951564 2.683167 6.999017 1.105303 6.960224 8.391698 7.016689 5.045460 3.809992 3.674526 6.109681 6.793860 6.120473 4.313202 5.244212 5.929950 3.165073 2.414652 1.800767 0.000000 4.515413 6.175181 2.114399 4.124604 4.886613 2.720537 5.141575 4.425007 3.399864 7.332443 1.104315 7.569004 8.547412 7.463581 5.110404 3.168678 2.444987 5.397574 6.115250 5.042642 4.065794 4.367667 5.516357 3.825499 3.653647 1.797131 1.786836 0.000000 2.415876 2.749629 4.790792 4.423732 3.087529 5.208233 5.475401 4.591266 3.666514 2.186199 6.036068 1.101306 3.500473 2.802323 3.585052 5.597663 6.166880 5.737556 5.381810 6.442955 4.269019 5.693941 4.384304 4.072835 3.765590 6.487509 6.060806 6.846990 0.000000 4.058556 3.446365 6.470336 5.660572 4.286357 6.672890 6.385442 5.831337 5.354517 2.190235 7.760538 1.106626 2.824067 2.816395 4.627864 6.959962 7.629795 6.575772 6.023464 7.415490 5.706861 6.916542 5.347315 5.587768 5.523348 8.141819 7.840591 8.562109 1.803242 0.000000 3.486488 2.677987 5.712436 4.693212 3.654482 5.858036 5.510567 4.462279 4.915040 2.182154 7.094554 1.104009 2.760025 3.506699 4.390247 6.392642 6.662262 5.984338 5.096783 6.416141 4.317919 5.496858 3.849615 5.449249 5.159139 7.672159 7.223491 7.726016 1.785855 1.795259 0.000000 4.876456 2.669346 6.692755 4.684710 3.828297 6.033458 4.380462 5.218845 6.092357 2.190705 8.086638 3.508649 1.104232 2.753048 3.883387 6.063445 6.798458 4.384334 3.619038 5.355315 5.818918 6.023585 4.579112 6.066695 6.870846 8.291290 8.659143 8.646814 4.350026 3.824349 3.785276 0.000000 4.705344 2.549072 6.657869 4.733718 3.967246 6.208058 4.789619 4.734691 6.107560 2.178554 8.123442 2.801100 1.103671 3.496686 4.474411 6.547979 6.905816 5.172703 3.964321 5.680019 5.172439 5.576607 3.859855 6.394232 6.732268 8.554858 8.565401 8.628120 3.783654 3.209283 2.561115 1.789360 0.000000 5.210336 3.375439 7.402633 5.756432 4.620573 7.064163 5.830670 6.082044 6.551480 2.187656 8.804881 2.782470 1.105030 2.852137 4.788137 7.194900 7.922323 5.915187 5.134211 6.843886 6.420355 7.020215 5.370502 6.608339 7.097624 9.081164 9.183877 9.475056 3.811449 2.609209 3.079799 1.796708 1.793094 0.000000 3.849764 2.773361 5.569575 4.293262 3.034080 5.111664 4.309207 5.379845 4.677437 2.200816 6.752996 3.519471 2.798296 1.105413 2.425979 4.807434 6.093641 3.871896 4.158499 5.393691 5.774270 6.281743 5.224493 4.256269 5.436196 6.694429 7.281776 7.518429 3.804308 3.841768 4.357516 2.550580 3.780091 3.229104 0.000000 4.283901 3.473770 6.429125 5.467498 3.991478 6.310600 5.785669 6.279279 5.268878 2.170866 7.617015 2.819523 2.777574 1.104923 3.664881 6.162639 7.352347 5.524739 5.541201 6.891801 6.446802 7.304544 5.995978 4.971874 5.735245 7.649014 7.923066 8.486676 3.197821 2.632784 3.819667 3.071187 3.807861 2.637403 1.786902 0.000000 2.794518 2.861706 4.777495 4.267287 2.746253 4.815830 4.882201 5.222233 3.554177 2.202081 5.883294 2.780571 3.512386 1.104057 2.311148 4.658398 5.904764 4.622986 4.956112 5.951470 5.266069 6.241296 5.228645 3.195404 4.048773 5.893523 6.176137 6.797009 2.578279 3.125555 3.796637 3.785156 4.352250 3.850393 1.801334 1.784365 0.000000 C11H23NO2 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,13,14,7,8,11,6,9,5,10,4,3,1,2/E:(1,2,3)(4,5)/rA:37OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s4;s1s3;s2;s3;s10;s10;s10;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1481887 0.4365796 0.3740681 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= 8515 NPrTT= 41979 LenC2= 8071 LenP2D= 26705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.78D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -636.947042701339 -637.051004677408 -0.103961976068 -637.284451350313 -0.233446672906 -637.290937624196 -0.006486273883 -637.296227729365 -0.005290105168 -637.296345293614 -0.000117564249 -637.296350733126 -0.000005439513 -637.296449403249 -0.000098670122 -637.296449726829 -0.000000323580 -637.296449784031 -0.000000057202 -637.296449906362 -0.000000122331 -637.296449909150 -0.000000002788 -637.296449909366 -0.000000000216 -637.296449909376 -0.000000000010 -637.296449909395 -0.000000000019 -637.296449909 15 6.340339779610e+02 -3.573641206713e+03 1.258101933940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512337. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 1.24D+02 2.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.45D+01 6.77D-01. 111 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.97D-02 1.43D-02. 111 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.74D-06 1.84D-04. 47 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.40D-10 1.24D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 6.73D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 494 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.932 -2.997 129.714 -0.712 -0.637 114.702 219.742 -2.087 205.682 -1.457 -1.613 191.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315.200S 2018-04-12T14:37:16.000+02:00 -18.75551 -18.75477 -13.99047 -9.98316 -9.96354 -9.95516 -9.91841 -9.91612 -9.90798 -9.88380 -9.87668 -9.87652 -9.86710 -9.85897 -0.95656 -0.90902 -0.83214 -0.73991 -0.71068 -0.63494 -0.62723 -0.61957 -0.60876 -0.60232 -0.58291 -0.53880 -0.49949 -0.47650 -0.44051 -0.43729 -0.42795 -0.41180 -0.40244 -0.39021 -0.38696 -0.38119 -0.36532 -0.35806 -0.34837 -0.34370 -0.33771 -0.33172 -0.32988 -0.32921 -0.31381 -0.31205 -0.30453 -0.29828 -0.29265 -0.28070 -0.27644 -0.25852 -0.24934 -0.21263 -0.20253 -0.16661 0.06156 0.06392 0.07725 0.09344 0.09469 0.10416 0.10806 0.12047 0.12209 0.12649 0.13263 0.13398 0.13839 0.14059 0.14608 0.15788 0.16373 0.16637 0.16934 0.17278 0.17526 0.17942 0.18713 0.19073 0.19377 0.19552 0.20654 0.20977 0.21257 0.21670 0.21809 0.22829 0.23589 0.24629 0.24772 0.25015 0.25693 0.26491 0.28041 0.28585 0.28841 0.29399 0.30362 0.31355 0.31664 0.32755 0.34209 0.35620 0.36062 0.36584 0.37364 0.37680 0.38297 0.39376 0.40305 0.40814 0.40978 0.42348 0.43413 0.46164 0.47506 0.47695 0.49153 0.51554 0.52811 0.54571 0.56814 0.57973 0.60772 0.64915 0.65949 0.73000 0.78336 0.82877 0.84559 0.86122 0.88084 0.88977 0.91295 0.93275 0.94335 0.95198 0.97014 0.97443 0.98493 1.00568 1.01680 1.03760 1.04482 1.05703 1.07371 1.08387 1.09531 1.10465 1.11939 1.12796 1.13877 1.14831 1.15941 1.17145 1.17476 1.18501 1.20225 1.21300 1.23972 1.25615 1.28030 1.29133 1.29383 1.32278 1.34935 1.37770 1.47646 1.57992 1.75925 1.89914 22.45335 22.50236 22.53958 22.57203 22.61494 22.63816 22.64880 22.65665 22.66072 22.67674 22.72116 31.53732 41.56132 41.61501 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 35 36 37 O O N C 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 H -0.250192 -0.304055 -0.065330 0.289275 0.008895 -0.458359 -0.745406 -0.727572 -0.289708 0.349400 -0.622854 -0.693619 -0.706556 -0.750303 0.177496 0.183385 0.230068 0.197645 0.245989 0.207579 0.255936 0.189978 0.233905 0.161175 0.228852 0.189302 0.223535 0.233224 0.261530 0.190282 0.221901 0.218405 0.232002 0.198430 0.219122 0.222429 0.244215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.250192 -0.304055 -0.065330 0.289275 0.186391 -0.044907 -0.094193 -0.047753 0.100320 0.349400 0.023207 -0.019906 -0.057719 -0.064538 0.00000 3.19419231e-01 -2.48629080e-01 -9.53249959e-01 1.56931664e+02 -2.99688974e+00 1.29714106e+02 -7.12263656e-01 -6.37049109e-01 1.14702182e+02 -20.8776 -0.0003 0.0006 0.0007 3.4496 8.8890 38.1109 64.5879 93.5746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7154 64.4521 93.5523 125.8417 138.8869 161.5129 180.1334 207.3966 213.2107 220.8558 234.5509 242.9017 255.5782 257.9223 273.5025 289.1868 310.1488 331.1176 368.8660 374.2043 392.5174 415.2167 431.9560 443.0000 486.6932 539.2240 548.4063 618.9529 741.9184 796.5517 831.2910 846.0878 868.4747 908.0019 915.3795 924.7662 929.8320 943.4722 950.4655 981.8527 987.7440 1014.7661 1026.7529 1028.8803 1031.8198 1054.1657 1102.8345 1111.8765 1137.9321 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