Gaussian 09 GINC-KIMIK2063 CBGUSER 000029309 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11623.inp" -scrdir="/scratch/" chk=000029309.chk nprocshared=4 mem=3GB #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 000029309 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 16 14 12 12 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 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 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 0 2 0 0 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 33 3 5 21 4 7 16 8 17 6 18 19 9 10 20 22 23 24 11 12 25 26 27 28 29 30 13 31 14 32 15 34 15 35 36 1.4302 0.9724 1.4557 1.4591 1.0196 1.5453 1.5298 1.0981 1.5139 1.0924 1.5384 1.0972 1.0919 1.5312 1.5308 1.0978 1.094 1.0955 1.0968 1.3838 1.3838 1.0955 1.0957 1.0947 1.0953 1.0951 1.095 1.3949 1.0857 1.3949 1.0862 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 8 2 2 2 6 6 18 5 5 5 9 9 10 3 3 3 22 22 23 4 4 11 6 6 6 25 25 26 6 6 6 28 28 29 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 33 5 21 21 4 7 16 7 16 16 3 8 17 8 17 17 6 18 19 18 19 19 9 10 20 10 20 20 22 23 24 23 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 34 34 15 35 35 14 36 36 107.3793 110.8623 110.1144 109.6714 109.6201 107.9784 109.4449 112.5802 109.4136 107.7432 109.9241 106.7679 107.0831 113.7346 114.0744 104.7573 112.4542 110.1648 112.7195 108.9187 104.367 107.9515 109.7114 112.5657 108.7974 109.6341 108.2454 107.7738 111.5123 112.278 110.6565 108.4461 106.2711 107.4075 119.1999 119.1946 121.6055 111.4015 110.5426 111.7907 107.7462 108.1825 106.982 111.2897 110.8888 110.5512 108.1089 108.016 107.8579 119.1937 122.52 118.2826 119.1985 121.3307 119.4705 120.0027 120.0152 119.9818 119.9964 120.0085 119.9951 120.0032 120.0007 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 7 7 7 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 4 4 12 12 4 4 11 11 8 8 31 31 8 8 32 32 11 11 34 34 12 12 35 35 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 8 17 4 7 16 4 7 16 6 18 19 6 18 19 1 8 17 1 8 17 1 8 17 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 9 10 20 9 10 20 9 10 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36 -57.1972 178.9989 67.2269 56.7344 179.7077 -63.2701 178.2827 -58.7441 58.2782 -179.5579 58.7403 -61.9049 58.634 -63.0678 176.2871 62.522 -177.8353 -57.7547 -57.6854 61.9573 -177.9621 -177.4545 -57.8118 62.2689 172.9394 -65.1215 54.8758 -65.9111 56.028 176.0253 54.8207 176.7598 -63.2429 31.3988 -148.5808 -90.0188 90.0016 144.767 -35.2127 57.8077 -179.8211 -60.4385 -179.7842 -57.4129 61.9696 -64.6892 57.6821 177.0646 58.2251 177.992 -62.9484 -65.8728 53.8942 172.9537 176.813 -63.42 55.6395 -61.4482 178.1692 58.5906 60.9667 -59.416 -178.9945 178.5758 58.1931 -61.3854 -179.9901 0.7175 -0.011 -179.3034 179.9962 -0.2192 0.0171 179.8017 -0.0049 -179.8268 179.3177 -0.5043 -0.0074 179.9307 -179.796 0.1421 0.0143 -179.9405 179.8363 -0.1185 -0.0081 179.9467 -179.9462 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8015 LenP2D= 26303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.55D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00339 0.00347 0.00371 0.00414 0.00576 0.00612 0.00904 0.01601 0.02143 0.02157 0.02157 0.02159 0.02180 0.02189 0.02215 0.02250 0.02267 0.02852 0.03519 0.04199 0.04509 0.04681 0.04872 0.05137 0.05371 0.05451 0.05485 0.05556 0.05572 0.05579 0.05584 0.05616 0.06010 0.06298 0.08117 0.09275 0.12181 0.12663 0.15372 0.15693 0.15905 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16037 0.16105 0.16238 0.16534 0.16906 0.17657 0.18605 0.21024 0.21977 0.22000 0.22667 0.23379 0.23980 0.25185 0.26085 0.28793 0.29116 0.29325 0.29587 0.31571 0.32645 0.33915 0.33926 0.34025 0.34141 0.34154 0.34183 0.34201 0.34225 0.34241 0.34273 0.34357 0.34588 0.34624 0.35183 0.35249 0.35266 0.35271 0.35311 0.35427 0.36651 0.41023 0.42382 0.43022 0.43735 0.44416 0.46491 0.46735 0.47426 0.48217 0.51859 RFO step: Lambda=-8.71527391D-08. 1 2 3 0.00216321 0.00000244 0.00000000 0.00000139 0.00000018 0.00000018 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 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 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 2.75536 1.91287 2.81864 2.80527 1.94473 2.98693 2.90802 2.10631 2.87161 2.10645 2.92582 2.11091 2.09356 2.92151 2.92290 2.10318 2.08225 2.08825 2.09180 2.67486 2.68048 2.09203 2.08936 2.08644 2.09208 2.08834 2.09040 2.67108 2.06723 2.67001 2.07501 2.67310 2.07169 2.67383 2.07152 2.07120 1.78145 2.03191 1.94716 1.94244 1.84985 1.90710 1.94758 1.96224 1.88973 1.90742 1.87209 1.93522 1.91340 1.97881 1.87149 1.89129 1.95603 1.94445 1.89287 1.90539 1.89797 1.86429 1.95087 1.91858 1.87947 1.93847 1.89018 1.88385 1.93421 1.92785 1.93285 1.88421 1.88481 1.89849 2.11241 2.09098 2.07974 1.92821 1.93562 1.94484 1.88218 1.88233 1.88851 1.93129 1.93452 1.94834 1.87823 1.88407 1.88492 2.09966 2.06336 2.12004 2.10415 2.09290 2.08610 2.10102 2.08963 2.09251 2.09559 2.09266 2.09489 2.08606 2.09954 2.09753 -0.53763 -2.70675 1.48891 1.42374 -2.74110 -0.62973 -2.60404 -0.48570 1.62567 -3.12446 1.01797 -1.02903 0.90107 -1.23970 2.99649 0.79631 2.93865 -1.25776 -1.28616 0.85618 2.94295 2.88802 -1.25282 0.83395 3.11107 -1.08472 1.01967 -1.12337 0.96402 3.06841 0.97544 3.06283 -1.11596 0.23711 -2.91572 -1.86993 1.26042 2.33784 -0.81499 1.11400 -3.00817 -0.96003 -3.00643 -0.84542 1.20272 -0.97844 1.18256 -3.05248 1.09978 -3.09741 -0.99241 -1.05000 1.03600 3.14100 -3.11574 -1.02973 1.07526 -1.07612 3.12471 1.02265 1.09209 -0.99026 -3.09232 -3.12153 1.07930 -1.02276 3.11744 -0.04110 -0.01298 3.11166 -3.11260 0.03828 0.01796 -3.11434 -0.00018 3.13561 -3.12427 0.01153 -0.00973 3.14129 3.12261 -0.00956 0.00854 3.13973 -3.12724 0.00395 -0.00360 -3.13480 3.12855 -0.00265 -0.00006 0.00008 0.00004 -0.00002 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00007 0.00019 0.00010 -0.00051 -0.00055 -0.00056 -0.00054 -0.00058 -0.00059 0.00317 0.00318 0.00322 0.00329 0.00329 0.00333 -0.00027 -0.00029 -0.00031 -0.00013 -0.00015 -0.00017 -0.00020 -0.00022 -0.00024 -0.00003 0.00004 0.00002 0.00001 0.00007 0.00005 0.00002 0.00009 0.00007 0.00008 0.00017 0.00012 0.00021 0.00016 0.00026 0.00049 0.00052 0.00045 0.00072 0.00074 0.00067 0.00056 0.00059 0.00051 -0.00031 -0.00034 -0.00048 -0.00032 -0.00034 -0.00048 -0.00030 -0.00032 -0.00046 0.00015 0.00013 0.00013 0.00030 0.00028 0.00027 0.00027 0.00025 0.00025 0.00012 0.00014 0.00003 0.00004 -0.00012 -0.00010 -0.00003 -0.00001 0.00001 0.00007 -0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00010 -0.00010 0.00004 0.00003 0.00002 0.00001 2.75511 1.91328 2.81885 2.80507 1.94474 2.98700 2.90808 2.10619 2.87167 2.10654 2.92589 2.11089 2.09354 2.92141 2.92294 2.10316 2.08225 2.08825 2.09178 2.67483 2.68044 2.09200 2.08935 2.08643 2.09209 2.08832 2.09039 2.67109 2.06722 2.66999 2.07500 2.67305 2.07169 2.67383 2.07151 2.07119 1.78113 2.03192 1.94704 1.94249 1.84997 1.90694 1.94758 1.96222 1.88971 1.90750 1.87210 1.93526 1.91343 1.97869 1.87150 1.89134 1.95601 1.94471 1.89278 1.90525 1.89806 1.86418 1.95104 1.91851 1.87940 1.93843 1.89017 1.88386 1.93418 1.92782 1.93286 1.88429 1.88478 1.89849 2.11239 2.09101 2.07973 1.92830 1.93548 1.94497 1.88219 1.88234 1.88840 1.93129 1.93458 1.94829 1.87822 1.88407 1.88492 2.09969 2.06334 2.12002 2.10414 2.09291 2.08610 2.10100 2.08963 2.09254 2.09561 2.09266 2.09488 2.08606 2.09956 2.09752 -0.53756 -2.70655 1.48900 1.42324 -2.74165 -0.63029 -2.60458 -0.48628 1.62508 -3.12128 1.02115 -1.02582 0.90435 -1.23640 2.99982 0.79604 2.93836 -1.25807 -1.28629 0.85603 2.94278 2.88782 -1.25305 0.83371 3.11105 -1.08468 1.01969 -1.12336 0.96409 3.06847 0.97546 3.06292 -1.11589 0.23720 -2.91554 -1.86981 1.26064 2.33800 -0.81473 1.11450 -3.00765 -0.95958 -3.00571 -0.84468 1.20339 -0.97789 1.18315 -3.05197 1.09946 -3.09774 -0.99289 -1.05032 1.03566 3.14052 -3.11604 -1.03006 1.07480 -1.07597 3.12484 1.02278 1.09240 -0.98998 -3.09205 -3.12126 1.07955 -1.02251 3.11756 -0.04096 -0.01296 3.11171 -3.11273 0.03818 0.01793 -3.11435 -0.00017 3.13569 -3.12428 0.01158 -0.00973 3.14131 3.12258 -0.00956 0.00850 3.13970 -3.12735 0.00385 -0.00356 -3.13477 3.12857 -0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.008129 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.141387e-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 R35 R36 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 33 3 5 21 4 7 16 8 17 6 18 19 9 10 20 22 23 24 11 12 25 26 27 28 29 30 13 31 14 32 15 34 15 35 36 1.4581 1.0122 1.4916 1.4845 1.0291 1.5806 1.5389 1.1146 1.5196 1.1147 1.5483 1.117 1.1079 1.546 1.5467 1.113 1.1019 1.1051 1.1069 1.4155 1.4184 1.1071 1.1056 1.1041 1.1071 1.1051 1.1062 1.4135 1.0939 1.4129 1.098 1.4145 1.0963 1.4149 1.0962 1.096 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 8 2 2 2 6 6 18 5 5 5 9 9 10 3 3 3 22 22 23 4 4 11 6 6 6 25 25 26 6 6 6 28 28 29 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 33 5 21 21 4 7 16 7 16 16 3 8 17 8 17 17 6 18 19 18 19 19 9 10 20 10 20 20 22 23 24 23 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 15 34 34 15 35 35 14 36 36 102.0695 116.4196 111.5641 111.2936 105.9887 109.2689 111.5879 112.428 108.2733 109.2874 107.2626 110.8802 109.63 113.3777 107.2286 108.363 112.0722 111.4085 108.4535 109.1711 108.7456 106.8157 111.7765 109.9266 107.6857 111.0659 108.2993 107.9367 110.8221 110.4577 110.7443 107.9571 107.9914 108.7754 121.0323 119.8042 119.1604 110.4782 110.903 111.431 107.8411 107.8496 108.2034 110.655 110.8401 111.6317 107.6144 107.949 107.9981 120.3018 118.2216 121.4693 120.559 119.9143 119.5245 120.3798 119.7272 119.8921 120.0685 119.9007 120.0286 119.5227 120.2949 120.1797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 7 7 7 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 2 2 2 18 18 18 19 19 19 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 4 4 12 12 4 4 11 11 8 8 31 31 8 8 32 32 11 11 34 34 12 12 35 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 8 17 4 7 16 4 7 16 6 18 19 6 18 19 1 8 17 1 8 17 1 8 17 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 9 10 20 9 10 20 9 10 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 -30.804 -155.0851 85.3082 81.5745 -157.0534 -36.0807 -149.2007 -27.8286 93.1441 -179.0182 58.3252 -58.9593 51.6272 -71.0294 171.6862 45.625 168.3723 -72.0646 -73.6917 49.0556 168.6187 165.4711 -71.7816 47.7815 178.2512 -62.1501 58.4226 -64.3643 55.2345 175.8071 55.8886 175.4873 -63.94 13.5857 -167.0583 -107.1391 72.217 133.9484 -46.6956 63.8277 -172.3557 -55.0058 -172.2556 -48.439 68.9109 -56.0608 67.7559 -174.8943 63.0125 -177.4682 -56.861 -60.1606 59.3587 179.966 -178.5187 -58.9995 61.6078 -61.6572 179.0328 58.5937 62.5724 -56.7376 -177.1768 -178.8506 61.8394 -58.5998 178.6161 -2.3548 -0.744 178.2851 -178.339 2.1933 1.0291 -178.4386 -0.0104 179.6575 -179.0074 0.6605 -0.5577 179.9827 178.9122 -0.5475 0.4895 179.8935 -179.1778 0.2262 -0.2063 -179.611 179.2527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888738 0.000000 2.437195 1.455721 0.000000 1.430223 2.453141 1.545330 0.000000 3.410719 1.459087 2.400186 2.832262 0.000000 4.519482 2.492040 3.784088 4.252181 1.538396 0.000000 2.938992 2.415408 1.529810 2.558095 3.732895 4.906059 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13227 0.85949 0.93991 0.91698 1.08379 1.23477 1.15039 0.29964 0.43839 0.39666 1.15934 0.83092 0.83186 0.79608 0.92557 1.02917 1.10604 0.10047 0.22255 0.30430 1.17434 0.81407 0.73501 0.53746 0.79627 0.90730 0.90442 -0.00026 0.07273 0.16490 1.17435 0.81389 0.74092 0.62306 0.92125 0.87567 0.79045 0.16171 0.10028 0.05156 1.17427 0.81419 0.73095 0.61802 0.88936 0.82946 0.94082 0.06725 0.07127 0.23117 1.17431 0.81413 0.72470 0.53736 0.86420 0.86746 0.89295 0.07094 0.04078 0.10680 1.17419 0.81425 0.72470 0.69583 0.92795 0.87486 0.92811 0.22852 0.15684 0.22097 1.17432 0.81380 0.75653 0.37306 0.90727 0.91423 0.80106 -0.18296 -0.15200 0.14291 1.17423 0.81431 0.72684 0.67493 0.91944 0.91423 0.88569 0.21604 0.20473 0.16874 1.17423 0.81429 0.72663 0.68228 0.91633 0.88388 0.92044 0.21887 0.15106 0.21812 1.17433 0.81397 0.75352 0.52806 0.92935 0.92824 0.78492 -0.00108 0.23035 0.21500 1.17432 0.81400 0.75013 0.53479 0.93521 0.91340 0.79837 0.14703 0.16157 0.24015 1.17438 0.81408 0.75455 0.51488 0.93736 0.90931 0.77927 0.05986 0.08459 0.22278 1.17438 0.81411 0.75557 0.50291 0.92523 0.91569 0.78516 -0.01230 0.14758 0.22812 1.17438 0.81413 0.75527 0.51471 0.94296 0.89857 0.78522 0.14274 0.01090 0.20748 0.52340 0.25955 0.52781 0.23723 0.52306 0.27558 0.52497 0.26573 0.52256 0.28299 0.51129 0.24116 0.51450 0.24631 0.51010 0.24818 0.51505 0.28402 0.51493 0.28818 0.51574 0.27417 0.51347 0.24517 0.51420 0.27764 0.51460 0.26398 0.51591 0.27089 0.51645 0.21026 0.52126 0.23925 0.49195 0.14874 0.52145 0.24892 0.52134 0.25072 0.52100 0.24866 1.8054 0.9010 2.1449 2.9448 -85.0803 -90.4090 -94.8032 0.7190 0.5662 0.0299 5.0172 -0.3115 -4.7057 0.7190 0.5662 0.0299 -66.6375 3.4741 5.5525 -26.9460 -0.0757 4.5424 3.1619 -2.3488 3.3137 -10.5154 -4739.3477 -820.0392 -451.0023 -36.4537 46.8091 -48.6154 21.2091 28.5573 -6.9743 -962.8897 -938.3388 -206.0473 27.3495 6.9919 -14.5377 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.660580 0.000000 2.447882 1.491561 0.000000 1.458071 2.453951 1.580614 0.000000 3.536653 1.484484 2.529590 3.190473 0.000000 4.448574 2.515593 3.889497 4.497878 1.548277 0.000000 3.100310 2.471386 1.538859 2.592760 3.809130 4.951840 0.000000 2.452454 3.827600 2.591060 1.519592 4.628432 5.997624 3.007521 0.000000 4.127817 3.064625 4.437955 4.649813 2.561887 1.545994 5.412474 6.155624 0.000000 5.703911 3.860875 5.060548 5.588379 2.534145 1.546731 6.258057 7.045935 2.549803 0.000000 2.789631 4.705837 3.589895 2.555475 5.706705 6.941033 3.531174 1.415476 6.870957 8.118054 0.000000 3.764355 4.632413 3.265247 2.542411 5.199431 6.692133 3.735064 1.418449 7.082573 7.543692 2.443804 0.000000 4.198597 6.021016 4.782702 3.852513 7.007963 8.302064 4.544613 2.453660 8.279156 9.440802 1.413474 2.819904 0.000000 4.902702 5.963510 4.543766 3.845833 6.601632 8.095213 4.703161 2.458904 8.456360 8.952027 2.826658 1.412906 2.444484 0.000000 5.081126 6.559721 5.177402 4.362342 7.396488 8.815099 5.050565 2.843038 8.989144 9.816895 2.453809 2.449824 1.414544 1.414932 0.000000 3.390412 2.165751 1.114611 2.201251 2.679392 4.171457 2.177968 2.925594 5.008447 5.082318 4.140724 3.094856 5.159357 4.364151 5.255660 0.000000 2.111994 2.763904 2.187363 1.114688 2.945699 4.274710 3.516481 2.149174 4.492850 5.110934 3.336731 2.735436 4.522867 4.102200 4.834929 2.418283 0.000000 4.382324 2.159178 2.817708 3.720446 1.117047 2.186516 4.045017 4.990557 3.517051 2.675189 6.197120 5.286230 7.397183 6.652344 7.598025 2.523541 3.411380 0.000000 3.254523 2.114758 2.772200 2.867877 1.107862 2.174163 4.238690 4.281712 2.760376 2.823490 5.405491 4.812015 6.690733 6.222322 7.043521 2.892142 2.287479 1.786386 0.000000 4.960518 2.705169 4.126218 5.026002 2.163978 1.112954 4.903628 6.480814 2.170080 2.165948 7.361647 7.193741 8.707210 8.565064 9.246347 4.423684 4.996044 2.551359 3.077235 0.000000 3.409578 1.029109 2.100513 3.322189 2.091009 2.687677 2.494051 4.565469 3.321288 4.089061 5.320115 5.364886 6.592515 6.627579 7.164734 2.701282 3.761344 2.546979 2.982795 2.436404 0.000000 3.611154 3.436839 2.188085 2.883118 4.659291 5.926026 1.101881 2.718339 6.409925 7.154866 3.139953 3.189449 3.874300 3.912558 4.213293 2.497257 3.808253 4.778183 4.952903 5.934913 3.560674 0.000000 2.772927 2.745142 2.185854 2.805876 4.211324 5.148017 1.105057 3.231577 5.307111 6.581533 3.367335 4.260703 4.449868 5.157885 5.240381 3.099930 3.850452 4.684239 4.603394 5.084461 2.707401 1.784965 0.000000 4.038707 2.720155 2.190906 3.555846 3.965592 4.956753 1.106930 4.063869 5.604825 6.227106 4.617888 4.632581 5.557305 5.567030 5.978557 2.550952 4.356868 4.024194 4.632729 4.678848 2.346317 1.786871 1.798292 0.000000 4.001993 3.494709 4.662376 4.529719 2.842175 2.193901 5.807632 5.991622 1.107053 2.804571 6.723288 6.882511 8.109604 8.243645 8.789889 5.190837 4.175385 3.810963 2.586681 3.097424 4.012964 6.710927 5.717673 6.168564 0.000000 5.138649 4.048967 5.475110 5.741359 3.525024 2.198240 6.352864 7.241316 1.105639 2.804045 7.904498 8.186396 9.316913 9.557847 10.067835 6.036840 5.594053 4.361315 3.790443 2.510549 4.127217 7.386929 6.191158 6.447042 1.788301 0.000000 3.480256 2.731000 4.051627 4.237690 2.806678 2.203742 4.801277 5.685811 1.104096 3.518989 6.224811 6.761800 7.636831 8.081138 8.467309 4.825100 4.332365 3.856775 3.079597 2.534714 2.906159 5.816513 4.512289 5.048792 1.787151 1.790017 0.000000 5.639024 4.212482 5.251454 5.492508 2.799282 2.196827 6.602191 6.903557 2.827077 1.107084 8.005544 7.341426 9.300945 8.736902 9.631368 5.236764 4.829618 3.003355 2.637491 3.096135 4.671609 7.420471 6.930087 6.733098 2.629233 3.191070 3.838082 0.000000 6.483477 4.694610 6.002702 6.530759 3.504352 2.197688 7.107781 8.018512 2.782345 1.105102 9.020830 8.590637 10.373898 10.002309 10.820765 6.104939 6.098753 3.711270 3.825862 2.523105 4.788808 8.060761 7.337253 7.018837 3.125792 2.580998 3.805568 1.785311 0.000000 6.249308 4.132451 5.180617 5.902997 2.788807 2.208508 6.342868 7.281438 3.521816 1.106192 8.449004 7.608889 9.711767 8.990277 9.957853 4.986025 5.420398 2.463019 3.212904 2.514245 4.275119 7.176546 6.825619 6.187042 3.834399 3.812367 4.381759 1.789998 1.788953 0.000000 2.377162 4.590567 3.750162 2.737523 5.686250 6.740730 3.606750 2.159796 6.463295 8.017376 1.093933 3.425670 2.192945 3.920243 3.453434 4.535763 3.608973 6.337693 5.435428 7.126438 5.138792 3.474003 3.118393 4.676320 6.350552 7.432351 5.701210 7.949773 8.831509 8.462982 0.000000 4.143500 4.485306 3.210446 2.746294 4.778425 6.308894 3.973031 2.184307 6.884896 6.982779 3.440749 1.098048 3.917805 2.175109 3.441395 2.708919 2.596301 4.682467 4.369201 6.844211 5.246756 3.566665 4.686068 4.719971 6.674978 7.982826 6.725001 6.749082 8.065015 6.937390 4.331754 0.000000 1.012248 1.945879 2.294750 1.941094 2.865106 3.584670 3.004518 3.230313 3.248117 4.942338 3.686085 4.451580 5.098116 5.677457 5.948281 3.302578 2.467975 3.814906 2.805405 4.020935 2.614453 3.782205 2.671158 3.736619 3.312186 4.242212 2.540920 5.013318 5.658719 5.524520 3.241654 4.667585 0.000000 4.819842 6.804168 5.650420 4.730025 7.872031 9.086867 5.253015 3.444190 8.940192 10.290906 2.176362 3.916144 1.096292 3.438764 2.179101 6.128413 5.454948 8.331700 7.577565 9.458115 7.312987 4.608240 4.976795 6.237174 8.782439 9.936125 8.213783 10.169119 11.180533 10.618125 2.528267 5.013987 5.714396 0.000000 5.883167 6.711612 5.286326 4.718945 7.218561 8.746762 5.493818 3.449876 9.228650 9.480507 3.922827 2.177644 3.439545 1.096200 2.180843 4.906278 4.826127 7.126012 6.829357 9.222375 7.367141 4.663755 6.070055 6.250665 9.000021 10.333252 8.936108 9.235059 10.559320 9.418735 5.016320 2.500496 6.613298 4.346944 0.000000 6.145424 7.635005 6.234956 5.458356 8.477152 9.905368 6.015095 3.939069 10.082855 10.895240 3.447473 3.443730 2.183211 2.182327 1.096033 6.268727 5.909645 8.643485 8.123280 10.324104 8.210567 5.106260 6.192441 6.891033 9.875226 11.159644 9.549210 10.699035 11.906378 11.012331 4.363353 4.346358 7.022478 2.513801 2.514499 0.000000 1.4949087 0.2398431 0.2335538 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7948 LenP2D= 25966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.704603277077 -636.813953254873 -0.109349977796 -637.050649354967 -0.236696100094 -637.057401416837 -0.006752061870 -637.062774977677 -0.005373560840 -637.063142427818 -0.000367450141 -637.063168218842 -0.000025791024 -637.063170729730 -0.000002510888 -637.063006703040 0.000164026690 -637.063006977380 -0.000000274339 -637.063006931601 0.000000045778 -637.063007041600 -0.000000109999 -637.063007045032 -0.000000003432 -637.063007045175 -0.000000000143 -637.063007045214 -0.000000000039 -637.063007045211 0.000000000003 -637.063007045 16 6.347034376091e+02 -3.510089901706e+03 1.224403225453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10307172e-01 3.54468013e-01 8.43851227e-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 8 7 6 6 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 -0.007852554 -0.012101214 -0.018997924 0.006832216 0.003708133 -0.017918589 -0.009817391 -0.010519481 0.004294905 -0.017973110 0.003216325 0.001859744 0.027005552 0.006515671 0.001650123 0.001072549 -0.005502947 -0.004752680 -0.006202383 -0.002470704 0.003138134 0.032473912 -0.009263559 0.000076488 0.005760481 -0.006972959 0.001669892 -0.003577246 0.002101861 0.005601793 -0.015137789 -0.016708574 -0.004049243 -0.004485283 0.013164444 0.006809407 -0.007243171 -0.007181714 -0.002818314 -0.004870185 0.011448443 0.005583774 -0.013845333 0.002476746 0.001278050 -0.007917802 0.011572261 0.007504537 0.008229956 0.010033536 0.007640165 -0.003102443 0.013370937 0.007286388 -0.007128168 0.000321674 -0.005238275 0.003542380 -0.003672306 0.007730807 0.005160944 -0.007994046 0.004645375 -0.006415547 0.000786251 0.000567226 0.001085809 -0.000295189 -0.005523202 0.005138248 -0.001372806 0.005300159 -0.003818790 0.002758403 -0.006192888 0.007059438 0.000679949 -0.002386070 -0.004198062 -0.004622029 0.000776936 -0.002645811 0.002680940 -0.006558977 0.005965227 -0.000653175 -0.001133312 -0.000586868 0.006866463 0.004760915 0.007397319 -0.001220491 -0.003022727 0.005973393 0.004370269 0.000800720 0.018143554 -0.008056057 -0.001224806 -0.004453063 -0.004771389 -0.001953339 -0.002692460 0.005937580 0.002307227 -0.006877519 0.001368755 0.000487580 0.032473912 0.008073605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.087665656593 -637.087681414930 -0.000015758337 -637.087681380559 0.000000034371 -637.087681447614 -0.000000067055 -637.087681454178 -0.000000006565 -637.087681455332 -0.000000001154 -637.087681455308 0.000000000024 -637.087681455325 -0.000000000017 -637.087681455 8 6.336745691578e+02 -3.472076750223e+03 1.206035335127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V V -18.731402 -13.999289 -9.942129 -9.936448 -9.925481 -9.910991 -9.904229 -9.899414 -9.898061 -9.897211 -9.896522 -9.889438 -9.888096 -9.885427 -9.881082 -0.911265 -0.832008 -0.767237 -0.729738 -0.694575 -0.665939 -0.663873 -0.615734 -0.605822 -0.598014 -0.546007 -0.534377 -0.512261 -0.500369 -0.451626 -0.437170 -0.433733 -0.422897 -0.416741 -0.407803 -0.394633 -0.381444 -0.373385 -0.362004 -0.360430 -0.354699 -0.343686 -0.337195 -0.330448 -0.325859 -0.318608 -0.305403 -0.297561 -0.295024 -0.291126 -0.287158 -0.284386 -0.257695 -0.217973 -0.215286 -0.202021 -0.188077 -0.030422 -0.026801 0.053394 0.074004 0.085891 0.088354 0.100869 0.105029 0.107294 0.114920 0.118851 0.122426 0.128990 0.134669 0.138346 0.148053 0.149123 0.154613 0.157265 0.162879 0.171232 0.176698 0.181862 0.184971 0.186160 0.193540 0.202083 0.213005 0.213993 0.218745 0.227253 0.232942 0.238397 0.242108 0.254581 0.272519 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15.956238 15.956070 15.954592 15.957138 15.955939 15.957178 2.391548 1.830070 1.504785 1.391587 1.573474 1.539511 1.608450 1.341314 1.534298 1.491033 1.438674 1.457451 1.311415 1.482575 1.084225 1.188153 1.218159 1.301708 1.147583 1.071502 1.330795 1.077550 1.469612 1.183105 1.227153 1.329991 1.068460 1.053963 1.187848 1.171187 1.152908 1.160896 1.414560 1.266883 1.406114 1.212319 1.401269 1.954864 1.238042 1.302044 1.926116 1.788502 1.388406 1.416251 1.338116 1.105389 1.250130 1.284040 1.292309 1.180482 1.401888 1.159857 1.276366 1.258842 1.328478 1.175592 1.142177 1.306036 1.217936 1.362994 0.902552 1.190195 1.288255 1.204426 1.357959 1.266421 1.256642 1.059317 1.321541 1.351773 1.304274 1.217640 1.476736 1.564303 1.309233 1.270809 1.448364 1.367175 1.485860 1.344556 1.322346 1.441295 1.704072 1.461471 1.599063 1.604096 1.551996 1.650691 1.477854 1.402391 1.796451 1.910050 1.854779 1.444141 1.571173 2.199647 1.956916 1.820151 1.647775 1.710874 2.013227 2.392981 2.240194 2.241845 2.217152 2.150462 2.076773 1.904357 2.109669 1.839561 1.928303 2.010014 2.062992 2.319252 2.311876 2.222993 2.783352 1.980548 2.023832 2.344476 2.235293 2.580318 2.464049 2.674710 2.869925 2.670057 2.708745 2.853031 2.908508 2.951444 3.016424 3.054043 2.888217 3.014345 2.898958 3.007284 2.994520 2.736746 2.715682 2.968912 2.817791 2.756866 2.570206 2.757509 2.648473 2.686452 2.647303 2.772789 2.621146 2.637598 2.661542 2.700001 2.752276 2.663372 2.824569 2.786139 2.858454 2.753467 3.047547 2.952800 3.637525 5.000471 57.408923 57.410650 57.416055 57.406047 57.406563 57.399698 57.397435 57.389884 57.394946 57.374245 57.388770 57.395238 57.381509 80.071635 105.846075 6.336745691578D+02 PT2294.700S Wed May 3 07:39:17 2017 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 O N C C 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 -0.452292 -0.306297 -0.106241 -0.253131 -0.366764 -0.093618 -0.746204 0.451769 -0.699178 -0.706135 -0.356670 -0.468964 -0.251056 -0.236457 -0.246362 0.217050 0.234959 0.201363 0.209293 0.194447 0.247549 0.239196 0.241716 0.200933 0.196896 0.210087 0.241358 0.208155 0.221418 0.213204 0.273281 0.239486 0.359308 0.229621 0.227942 0.230338 0.00000 -9.91099 -9.90423 -9.89941 -9.89806 -9.89721 -9.89652 -9.88944 -9.88810 -9.88543 -9.88108 -0.91127 -0.83201 -0.76724 -0.72974 -0.69457 -0.66594 -0.66387 -0.61573 -0.60582 -0.59801 -0.54601 -0.53438 -0.51226 -0.50037 -0.45163 -0.43717 -0.43373 -0.42290 -0.41674 -0.40780 -0.39463 -0.38144 -0.37338 -0.36200 -0.36043 -0.35470 -0.34369 -0.33719 -0.33045 -0.32586 -0.31861 -0.30540 -0.29756 -0.29502 -0.29113 -0.28716 -0.28439 -0.25770 -0.21797 -0.21529 -0.20202 -0.18808 -0.03042 -0.02680 0.05339 0.07400 0.08589 0.08835 0.10087 0.10503 0.10729 0.11492 0.11885 0.12243 0.12899 0.13467 0.13835 0.14805 0.14912 0.15461 0.15727 0.16288 0.17123 0.17670 0.18186 0.18497 0.18616 0.19354 0.20208 0.21300 0.21399 0.21874 0.22725 0.23294 0.23840 0.24211 0.25458 0.27252 0.27466 0.27819 0.28414 0.28808 0.29831 0.30967 0.31670 0.32939 0.33395 0.34250 0.34514 0.35201 0.35591 0.36427 0.37250 0.37428 0.38055 0.38753 0.39693 0.40922 0.41346 0.41683 0.42176 0.43466 0.44569 0.46087 0.46707 0.47533 0.48591 0.49386 0.50955 0.51913 0.53733 0.55658 0.57645 0.60796 0.61871 0.62989 0.63773 0.67083 0.68643 0.69572 0.70151 0.73799 0.76251 0.80537 0.82509 0.83232 0.87473 0.89754 0.91216 0.92322 0.93752 0.95209 0.96286 0.97206 0.99283 1.00929 1.01487 1.03052 1.05160 1.05882 1.06070 1.07846 1.09084 1.10340 1.10587 1.12982 1.13239 1.15840 1.16586 1.18758 1.19014 1.21577 1.24521 1.25616 1.28781 1.30760 1.34059 1.36522 1.42451 1.50334 1.53167 1.78426 22.33401 22.48405 22.52984 22.56508 22.57814 22.61786 22.63257 22.64657 22.65076 22.66419 22.68636 22.69424 22.78856 31.51232 41.57516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|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|V|V|V|V|V|V|V|V|V|V|V -18.73140 -13.99929 -9.94213 -9.93645 -9.92548 -9.91099 -9.90423 -9.89941 -9.89806 -9.89721 -9.89652 -9.88944 -9.88810 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13234 0.85945 0.94151 0.92828 1.10288 1.16227 1.17554 0.32199 0.40430 0.44168 1.15936 0.83102 0.82369 0.80001 0.91019 0.97830 1.15430 0.12196 0.20149 0.44181 1.17442 0.81410 0.73371 0.55689 0.77539 0.91024 0.88180 0.00396 0.12711 0.11488 1.17442 0.81396 0.73696 0.62047 0.89231 0.85251 0.80788 0.10855 0.12821 0.06661 1.17435 0.81422 0.73161 0.63123 0.85814 0.82937 0.93499 0.05041 0.09521 0.20352 1.17435 0.81416 0.72517 0.54656 0.85156 0.87190 0.87945 0.05389 0.07919 0.07699 1.17421 0.81428 0.72177 0.71319 0.92569 0.88431 0.90933 0.22809 0.17467 0.19289 1.17440 0.81390 0.75529 0.42345 0.89876 0.88063 0.80566 -0.17252 -0.11789 0.10462 1.17426 0.81434 0.72539 0.68769 0.92053 0.91313 0.86844 0.22109 0.21484 0.14339 1.17427 0.81432 0.72489 0.69458 0.90114 0.88176 0.91770 0.19993 0.16323 0.22524 1.17439 0.81403 0.75227 0.56149 0.91819 0.88793 0.80569 0.03419 0.22203 0.22575 1.17437 0.81405 0.74897 0.54992 0.92090 0.88667 0.80913 0.10388 0.18012 0.22734 1.17442 0.81414 0.75481 0.52406 0.92254 0.88149 0.79798 0.03452 0.12534 0.19791 1.17442 0.81415 0.75494 0.52005 0.91519 0.88576 0.80212 0.00934 0.14085 0.21597 1.17442 0.81418 0.75449 0.53209 0.93423 0.86959 0.79891 0.14220 0.04529 0.17846 0.51632 0.27614 0.51703 0.28231 0.51406 0.28960 0.51638 0.27078 0.51595 0.29819 0.50274 0.22834 0.50861 0.24138 0.50701 0.26033 0.51074 0.28755 0.50930 0.28328 0.51112 0.27799 0.51054 0.26407 0.50952 0.28246 0.51069 0.27083 0.51128 0.27720 0.51067 0.20634 0.51657 0.25737 0.46267 0.16899 0.51638 0.26159 0.51660 0.26224 0.51626 0.25944 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 O N C C 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 -0.470252 -0.422128 -0.092516 -0.201874 -0.323061 -0.073230 -0.738442 0.433687 -0.683086 -0.697071 -0.395944 -0.415372 -0.227192 -0.232789 -0.243874 0.207539 0.200666 0.196332 0.212844 0.185859 0.268920 0.250006 0.232664 0.201711 0.207418 0.210896 0.225391 0.208026 0.218482 0.211514 0.282994 0.226058 0.368339 0.222031 0.221161 0.224293 0.00000 9.10545952e-01 2.71105987e-01 1.14451066e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3144 0.6891 2.9091 3.7807 -82.7316 -89.9178 -96.9050 -0.2744 0.8320 0.1672 7.1198 -0.0663 -7.0535 -0.2744 0.8320 0.1672 -48.8654 5.0841 14.9391 -16.3585 -4.3781 5.2845 -2.0663 2.6708 4.0990 -14.6981 -5206.2160 -619.3618 -579.5336 -111.5341 20.3388 -108.2719 -17.5700 34.2350 -41.0773 -1015.7056 -1041.9530 -188.3842 33.1585 8.7542 -29.2217 0 -637.0876815 3.782E-9 2.292E-5 5.2934323,-0.0493078,-5.2441245,-0.2040378,0.6185493,0.1242763 C01 [X(C13H21N1O1)] 0.910546 0.271106 1.1445107 @ -0.000128961 0.000054887 -0.000030229 0.000101187 -0.000048099 0.000014868 -0.000034981 0.000045079 0.000002794 0.000019086 -0.000026886 -0.000034839 -0.000043748 0.000005926 0.000018805 0.000011078 -0.000016641 -0.000028742 -0.000000286 -0.000030513 0.000005425 -0.000003403 -0.000006877 0.000009319 -0.000006444 0.000021971 0.000016970 0.000007053 0.000000418 0.000004667 -0.000008127 0.000008271 0.000000814 -0.000007131 -0.000007371 -0.000002077 -0.000004654 0.000009276 -0.000003265 0.000006794 -0.000001867 0.000001565 0.000004865 -0.000002234 -0.000009431 0.000009292 -0.000028545 -0.000018621 0.000012236 0.000010790 -0.000015116 0.000020501 -0.000012602 -0.000007101 -0.000016022 0.000002770 0.000019522 -0.000005115 -0.000002287 -0.000000393 -0.000016882 0.000015379 0.000030808 0.000003124 0.000001965 -0.000004995 0.000000570 -0.000001613 -0.000002266 -0.000004347 -0.000000851 -0.000011760 0.000000520 -0.000006717 0.000004173 -0.000001551 0.000002342 0.000005131 0.000008914 0.000005326 -0.000010098 0.000002326 -0.000003310 0.000007234 -0.000004460 0.000000742 0.000006458 -0.000002422 -0.000009792 0.000003474 0.000000476 0.000009532 -0.000003399 0.000002737 -0.000001515 -0.000001194 0.000070862 0.000009317 0.000035086 0.000001323 0.000005491 -0.000003066 0.000001774 -0.000003749 0.000000382 0.000003815 0.000001985 -0.000000901 186.14519999999993 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000029309 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12815.inp" -scrdir="/scratch/" chk=000029309-Freq.chk nprocshared=4 mem=3GB #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 000029309 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 16 14 12 12 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 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 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 0 2 0 0 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 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| 0.000233 0.000063 0.087778 0.028339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.291953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.2791533365 192 444 192 57 57 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 36 36 36 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.660580 0.000000 2.447882 1.491560 0.000000 1.458071 2.453950 1.580613 0.000000 3.536653 1.484484 2.529590 3.190472 0.000000 4.448574 2.515594 3.889497 4.497878 1.548277 0.000000 3.100310 2.471386 1.538859 2.592760 3.809130 4.951841 0.000000 2.452453 3.827599 2.591060 1.519592 4.628432 5.997624 3.007520 0.000000 4.127818 3.064626 4.437956 4.649813 2.561887 1.545994 5.412475 6.155624 0.000000 5.703911 3.860876 5.060548 5.588379 2.534145 1.546732 6.258057 7.045934 2.549803 0.000000 2.789631 4.705837 3.589895 2.555476 5.706705 6.941033 3.531174 1.415476 6.870957 8.118054 0.000000 3.764355 4.632412 3.265247 2.542411 5.199431 6.692133 3.735064 1.418450 7.082573 7.543691 2.443804 0.000000 4.198597 6.021016 4.782701 3.852514 7.007963 8.302065 4.544612 2.453660 8.279157 9.440802 1.413474 2.819904 0.000000 4.902701 5.963509 4.543766 3.845833 6.601632 8.095214 4.703160 2.458905 8.456360 8.952027 2.826658 1.412906 2.444484 0.000000 5.081126 6.559720 5.177401 4.362342 7.396487 8.815099 5.050564 2.843038 8.989144 9.816895 2.453809 2.449824 1.414544 1.414932 0.000000 3.390412 2.165751 1.114611 2.201250 2.679392 4.171457 2.177968 2.925593 5.008448 5.082318 4.140723 3.094855 5.159356 4.364150 5.255659 0.000000 2.111994 2.763904 2.187363 1.114687 2.945700 4.274711 3.516481 2.149174 4.492850 5.110934 3.336732 2.735436 4.522867 4.102200 4.834929 2.418283 0.000000 4.382324 2.159179 2.817708 3.720446 1.117046 2.186516 4.045018 4.990557 3.517051 2.675188 6.197120 5.286230 7.397183 6.652344 7.598024 2.523542 3.411380 0.000000 3.254524 2.114759 2.772201 2.867876 1.107863 2.174164 4.238691 4.281712 2.760376 2.823490 5.405492 4.812015 6.690733 6.222322 7.043520 2.892143 2.287480 1.786386 0.000000 4.960519 2.705169 4.126218 5.026002 2.163977 1.112953 4.903629 6.480814 2.170080 2.165948 7.361647 7.193740 8.707210 8.565064 9.246346 4.423684 4.996044 2.551358 3.077235 0.000000 3.409579 1.029110 2.100514 3.322189 2.091009 2.687677 2.494052 4.565469 3.321288 4.089061 5.320116 5.364887 6.592515 6.627579 7.164735 2.701283 3.761345 2.546979 2.982797 2.436404 0.000000 3.611154 3.436839 2.188085 2.883119 4.659291 5.926027 1.101881 2.718339 6.409926 7.154866 3.139953 3.189449 3.874299 3.912558 4.213293 2.497257 3.808254 4.778183 4.952904 5.934914 3.560675 0.000000 2.772927 2.745142 2.185854 2.805876 4.211323 5.148017 1.105056 3.231576 5.307111 6.581533 3.367335 4.260703 4.449867 5.157885 5.240380 3.099929 3.850452 4.684239 4.603394 5.084461 2.707401 1.784966 0.000000 4.038706 2.720155 2.190906 3.555846 3.965592 4.956753 1.106930 4.063868 5.604825 6.227105 4.617888 4.632581 5.557304 5.567030 5.978557 2.550952 4.356868 4.024194 4.632730 4.678848 2.346317 1.786870 1.798292 0.000000 4.001994 3.494709 4.662376 4.529718 2.842175 2.193900 5.807632 5.991622 1.107053 2.804571 6.723288 6.882511 8.109604 8.243645 8.789888 5.190837 4.175385 3.810963 2.586680 3.097423 4.012964 6.710927 5.717673 6.168563 0.000000 5.138650 4.048967 5.475110 5.741359 3.525024 2.198239 6.352865 7.241316 1.105639 2.804045 7.904498 8.186396 9.316913 9.557847 10.067835 6.036840 5.594053 4.361315 3.790443 2.510549 4.127218 7.386930 6.191158 6.447042 1.788301 0.000000 3.480256 2.731000 4.051626 4.237689 2.806678 2.203741 4.801277 5.685810 1.104096 3.518989 6.224811 6.761800 7.636830 8.081138 8.467308 4.825099 4.332364 3.856774 3.079597 2.534714 2.906159 5.816514 4.512289 5.048791 1.787151 1.790017 0.000000 5.639024 4.212482 5.251454 5.492507 2.799282 2.196827 6.602191 6.903556 2.827077 1.107083 8.005543 7.341425 9.300945 8.736902 9.631368 5.236764 4.829618 3.003354 2.637490 3.096135 4.671608 7.420471 6.930087 6.733097 2.629233 3.191070 3.838081 0.000000 6.483477 4.694610 6.002702 6.530758 3.504352 2.197687 7.107781 8.018512 2.782344 1.105102 9.020830 8.590637 10.373897 10.002308 10.820764 6.104939 6.098753 3.711270 3.825862 2.523104 4.788807 8.060761 7.337252 7.018837 3.125792 2.580997 3.805568 1.785311 0.000000 6.249309 4.132452 5.180618 5.902997 2.788807 2.208508 6.342869 7.281438 3.521815 1.106191 8.449005 7.608889 9.711767 8.990277 9.957853 4.986026 5.420398 2.463019 3.212904 2.514245 4.275119 7.176547 6.825619 6.187043 3.834399 3.812367 4.381759 1.789998 1.788953 0.000000 2.377162 4.590567 3.750162 2.737524 5.686250 6.740730 3.606749 2.159796 6.463296 8.017377 1.093933 3.425670 2.192944 3.920243 3.453434 4.535763 3.608973 6.337693 5.435428 7.126438 5.138792 3.474003 3.118392 4.676319 6.350553 7.432352 5.701210 7.949773 8.831509 8.462983 0.000000 4.143501 4.485306 3.210446 2.746294 4.778426 6.308895 3.973031 2.184308 6.884897 6.982779 3.440750 1.098047 3.917806 2.175109 3.441394 2.708919 2.596301 4.682468 4.369201 6.844211 5.246757 3.566666 4.686068 4.719971 6.674979 7.982827 6.725001 6.749082 8.065015 6.937390 4.331755 0.000000 1.012248 1.945878 2.294750 1.941094 2.865106 3.584670 3.004518 3.230312 3.248118 4.942338 3.686085 4.451580 5.098115 5.677457 5.948281 3.302578 2.467975 3.814906 2.805406 4.020935 2.614453 3.782205 2.671157 3.736618 3.312187 4.242213 2.540920 5.013318 5.658719 5.524520 3.241654 4.667585 0.000000 4.819841 6.804167 5.650419 4.730026 7.872031 9.086867 5.253013 3.444190 8.940192 10.290906 2.176362 3.916145 1.096292 3.438765 2.179102 6.128412 5.454947 8.331699 7.577565 9.458114 7.312987 4.608240 4.976794 6.237173 8.782439 9.936125 8.213782 10.169119 11.180532 10.618125 2.528266 5.013987 5.714395 0.000000 5.883167 6.711611 5.286326 4.718945 7.218562 8.746762 5.493818 3.449876 9.228650 9.480506 3.922827 2.177644 3.439546 1.096200 2.180843 4.906277 4.826127 7.126012 6.829357 9.222375 7.367141 4.663755 6.070055 6.250665 9.000020 10.333252 8.936107 9.235059 10.559320 9.418735 5.016320 2.500496 6.613298 4.346944 0.000000 6.145424 7.635005 6.234956 5.458357 8.477153 9.905369 6.015094 3.939070 10.082856 10.895241 3.447474 3.443731 2.183211 2.182327 1.096033 6.268726 5.909645 8.643486 8.123280 10.324104 8.210568 5.106260 6.192441 6.891033 9.875226 11.159645 9.549211 10.699035 11.906378 11.012331 4.363353 4.346358 7.022478 2.513801 2.514500 0.000000 C13H21NO 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,7,15,13,14,11,12,5,6,3,8,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36ONCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s3;s4;s6;s6;s8;s8;s11;s12;s13s14;s3;s4;s5;s5;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4949086 0.2398431 0.2335538 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= 8778 NPrTT= 43743 LenC2= 7948 LenP2D= 25966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.760864481873 -636.858118884545 -0.097254402672 -637.072198404749 -0.214079520204 -637.081058008033 -0.008859603283 -637.087151811031 -0.006093802998 -637.087537152012 -0.000385340981 -637.087565713357 -0.000028561345 -637.087569313142 -0.000003599785 -637.087681241659 -0.000111928517 -637.087681477762 -0.000000236103 -637.087681494320 -0.000000016558 -637.087681569370 -0.000000075049 -637.087681575905 -0.000000006535 -637.087681576111 -0.000000000206 -637.087681576129 -0.000000000018 -637.087681576117 0.000000000012 -637.087681576 16 6.336746871503e+02 -3.472077092497e+03 1.206035570434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257586. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.55D+02 6.44D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 6.15D+01 1.89D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 2.19D-01 6.15D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 3.20D-05 5.60D-04. 51 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 6.43D-09 7.69D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 4.45D-13 5.94D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 2.89D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.755 0.379 142.030 -0.415 -1.646 104.313 303.003 -0.339 277.475 0.239 -4.112 166.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.100S Wed May 3 07:47:45 2017 -18.73138 -13.99928 -9.94213 -9.93645 -9.92548 -9.91100 -9.90423 -9.89941 -9.89806 -9.89721 -9.89651 -9.88942 -9.88811 -9.88543 -9.88108 -0.91126 -0.83201 -0.76723 -0.72974 -0.69458 -0.66594 -0.66387 -0.61574 -0.60582 -0.59801 -0.54600 -0.53437 -0.51226 -0.50037 -0.45162 -0.43716 -0.43373 -0.42290 -0.41674 -0.40780 -0.39463 -0.38145 -0.37338 -0.36200 -0.36043 -0.35470 -0.34369 -0.33720 -0.33045 -0.32586 -0.31860 -0.30539 -0.29756 -0.29503 -0.29112 -0.28716 -0.28439 -0.25769 -0.21797 -0.21528 -0.20201 -0.18807 -0.03041 -0.02680 0.05340 0.07400 0.08589 0.08836 0.10087 0.10503 0.10730 0.11492 0.11884 0.12243 0.12899 0.13467 0.13835 0.14806 0.14912 0.15461 0.15728 0.16288 0.17123 0.17671 0.18186 0.18497 0.18616 0.19354 0.20209 0.21301 0.21400 0.21874 0.22725 0.23295 0.23841 0.24211 0.25460 0.27253 0.27468 0.27819 0.28414 0.28809 0.29830 0.30967 0.31670 0.32939 0.33395 0.34251 0.34515 0.35202 0.35591 0.36427 0.37251 0.37428 0.38055 0.38752 0.39692 0.40926 0.41352 0.41687 0.42177 0.43467 0.44567 0.46086 0.46708 0.47534 0.48592 0.49387 0.50955 0.51912 0.53736 0.55657 0.57646 0.60797 0.61872 0.62989 0.63773 0.67082 0.68642 0.69574 0.70150 0.73798 0.76248 0.80538 0.82510 0.83233 0.87475 0.89754 0.91216 0.92322 0.93752 0.95209 0.96287 0.97207 0.99284 1.00930 1.01488 1.03053 1.05160 1.05880 1.06071 1.07846 1.09083 1.10342 1.10587 1.12983 1.13239 1.15840 1.16585 1.18758 1.19013 1.21577 1.24521 1.25616 1.28781 1.30761 1.34060 1.36522 1.42452 1.50335 1.53167 1.78426 22.33402 22.48405 22.52984 22.56508 22.57815 22.61786 22.63257 22.64657 22.65076 22.66419 22.68636 22.69425 22.78856 31.51233 41.57518 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 O N C C 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 -0.470336 -0.422068 -0.092882 -0.201471 -0.322914 -0.073344 -0.738491 0.433456 -0.683007 -0.697076 -0.395961 -0.415250 -0.227166 -0.232762 -0.243921 0.207614 0.200677 0.196314 0.212803 0.185876 0.268912 0.250041 0.232703 0.201745 0.207402 0.210873 0.225374 0.208033 0.218479 0.211524 0.282961 0.226064 0.368321 0.222018 0.221153 0.224309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.102015 -0.153157 0.114732 -0.000794 0.086203 0.112531 -0.054002 0.433456 -0.039359 -0.059040 -0.113000 -0.189186 -0.005148 -0.011609 -0.019611 0.00000 9.09849801e-01 8.33652375e-01 8.30667701e-01 2.01754856e+02 3.78550466e-01 1.42029684e+02 -4.14758158e-01 -1.64556308e+00 1.04313187e+02 -16.5516 -9.3712 0.0001 0.0005 0.0006 3.8327 20.9149 34.6974 41.2338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6759 34.6669 41.1531 54.3434 89.5967 125.6989 132.6219 188.5122 200.5853 218.3956 223.1492 235.0838 257.1526 296.7910 324.5595 346.0335 389.0466 404.1789 410.0118 455.4390 473.3773 509.4612 615.7066 625.2101 654.5248 698.3157 708.4907 736.6949 757.0135 810.9085 822.3980 847.1345 859.2301 903.4038 917.0772 925.6217 930.4249 951.8612 963.9530 977.0374 979.8993 989.3765 999.9992 1025.3033 1055.1017 1066.3214 1093.9028 1102.5538 1126.6886 1136.2306 1169.1713 1177.5919 1178.8060 1190.3286 1204.8628 1227.6059 1244.2509 1282.0459 1287.8830 1303.7833 1324.7662 1329.9843 1335.7791 1361.1465 1377.2650 1386.5907 1387.1811 1393.8878 1398.1516 1436.5697 1441.0920 1463.8928 1467.4406 1472.7080 1480.0194 1480.7938 1483.5268 1484.2704 1488.2104 1592.9719 1615.1758 2887.2897 2900.5732 2923.7651 2941.5138 2971.0594 2975.3828 2982.7894 3005.1570 3062.7114 3068.7732 3072.7239 3075.5904 3084.7052 3105.2667 3107.7114 3123.2437 3136.5864 3155.2619 3170.5661 3204.0124 3441.0088 2.7806 4.0615 3.6263 3.5678 3.8253 2.7342 2.4423 1.1163 3.2360 1.1262 1.6041 3.3363 2.0734 2.9858 2.6362 2.7549 2.6894 2.8103 2.7519 3.0289 2.6830 3.3381 6.2162 3.9818 2.1540 1.8347 1.7660 1.6094 1.3059 2.7065 2.7757 3.1934 1.2495 1.3903 1.2316 1.4233 1.5978 1.5532 1.7215 2.4292 1.3596 5.8486 1.3376 2.1002 3.1657 1.8393 1.8369 1.7784 3.5175 2.0374 1.0651 1.8127 1.1392 2.1220 2.2056 1.2642 1.2367 1.2100 1.2684 1.3233 1.2872 1.3363 1.4207 1.4563 1.2270 6.4697 1.2792 1.4220 1.2940 1.9165 1.3305 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