Gaussian 09 GINC-KIMIK2026 CBGUSER 000259362 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31094.inp" -scrdir="/scratch/" chk=000259362.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 000259362 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 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 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 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 19 11 18 31 3 4 9 5 6 7 10 8 20 7 21 22 12 13 16 23 17 24 14 15 14 25 15 26 27 28 17 29 30 19 32 33 34 35 36 1.3932 1.4827 1.0103 1.4845 1.4364 1.3826 1.3391 1.4913 1.4772 1.3835 1.4721 1.0931 1.3532 1.0768 1.0748 1.4056 1.4023 1.4103 1.0866 1.4097 1.0864 1.4209 1.415 1.3886 1.0906 1.3924 1.0907 1.085 1.084 1.3929 1.0884 1.0887 1.525 1.116 1.116 1.0974 1.0973 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 3 3 4 2 2 5 2 2 7 3 3 8 3 3 7 4 4 6 5 5 12 2 2 16 4 4 17 1 1 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 17 10 10 16 1 1 1 19 19 32 18 18 18 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 31 4 9 9 5 6 6 7 10 10 8 20 20 7 21 21 6 22 22 12 13 13 16 23 23 17 24 24 14 15 15 14 25 25 15 26 26 12 27 27 13 28 28 17 29 29 16 30 30 19 32 33 32 33 33 34 35 36 35 36 36 122.9229 119.6467 117.4287 107.4898 131.8775 120.6327 127.3529 105.1747 127.4724 107.8672 120.7241 131.4087 123.8902 121.3282 114.7815 110.313 121.2017 128.4852 109.1552 122.5955 128.2492 120.2865 120.3109 119.3937 118.2958 121.4456 120.2586 118.2309 121.3433 120.4258 118.257 122.2268 119.5162 120.7487 119.4716 119.7797 120.9185 119.5553 119.5258 119.7758 120.299 119.9252 119.647 120.8578 119.4953 121.048 119.0762 119.8757 121.0684 119.0802 119.8513 110.4241 109.4802 109.4482 110.2653 110.2644 106.8878 112.1023 112.1166 110.6734 107.702 106.9761 106.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 31 31 11 11 11 31 31 31 4 4 9 9 3 3 9 9 3 3 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 7 7 3 3 20 20 3 3 21 21 5 5 13 13 5 5 12 12 2 2 23 23 4 4 24 24 1 1 15 15 1 1 14 14 8 8 25 25 8 8 26 26 9 9 29 29 1 1 1 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 11 11 18 18 18 18 18 18 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 14 15 14 15 19 32 33 19 32 33 5 6 5 6 7 10 7 10 16 23 16 23 8 20 8 20 7 21 7 21 6 22 6 22 17 24 17 24 12 13 12 13 4 22 4 22 14 25 14 25 15 26 15 26 17 29 17 29 16 30 16 30 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 10 30 10 30 34 35 36 34 35 36 34 35 36 179.8053 -0.1806 0.289 -179.6969 179.504 -58.9108 57.9409 -0.9696 120.6156 -122.5327 179.983 -0.0114 -0.0078 179.9978 -0.0098 -179.9917 179.9822 0.0003 179.9904 -0.0052 0.0007 -179.995 179.8927 -0.056 -0.1141 179.9372 0.0308 179.9536 -179.9636 -0.0408 0.0298 -179.9728 -179.9909 0.0065 -0.0008 179.9883 -179.9778 0.0112 -85.4947 95.5952 94.457 -84.453 -0.0375 179.9653 -179.9532 0.0496 -178.8331 1.2789 0.0869 -179.8011 178.9148 -1.2961 -0.0049 179.7841 -0.0011 179.9998 179.9946 -0.0044 0.0003 179.9991 -179.9889 0.0099 179.9422 -0.0732 -0.0715 179.9131 -179.8626 0.1517 0.1517 -179.834 -0.048 179.9674 179.8398 -0.1449 -0.1141 179.8719 -179.9031 0.0828 0.0007 -179.9981 179.9997 0.0009 -60.3073 60.9772 -179.6517 178.5734 -60.1422 59.2289 60.7714 -177.9442 -58.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 11026 NPrTT= 56395 LenC2= 9168 LenP2D= 29601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.28D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00596 0.00730 0.01056 0.01280 0.01492 0.01681 0.01749 0.01773 0.01782 0.01822 0.01829 0.01874 0.02012 0.02022 0.02028 0.02072 0.02072 0.02081 0.02091 0.02107 0.02129 0.02137 0.02143 0.02177 0.02190 0.02199 0.02930 0.03931 0.04324 0.05443 0.05524 0.05654 0.08733 0.12393 0.12630 0.14688 0.15937 0.15985 0.15995 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16014 0.16044 0.16124 0.16234 0.21763 0.21917 0.21990 0.22004 0.22407 0.22631 0.23001 0.23408 0.23792 0.24555 0.24714 0.24753 0.25221 0.29040 0.31229 0.31970 0.31998 0.32638 0.32726 0.33383 0.33911 0.33950 0.33977 0.34155 0.34524 0.34761 0.34792 0.34975 0.35037 0.35225 0.35271 0.35394 0.35515 0.36501 0.36575 0.36683 0.39940 0.40664 0.41282 0.41406 0.42478 0.43881 0.44788 0.45633 0.45864 0.46444 0.47041 0.47230 0.47947 0.50224 0.53747 0.71409 RFO step: Lambda=-2.00148232D-06. 1 2 3 0.00249500 0.00000307 0.00000000 0.00000194 0.00000084 0.00000084 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 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.62442 2.77435 1.92782 2.81384 2.71697 2.66095 2.61998 2.78833 2.77642 2.66565 2.75540 2.08177 2.61872 2.05899 2.06510 2.70793 2.70086 2.68063 2.07266 2.67814 2.07147 2.70661 2.69961 2.64261 2.06444 2.65129 2.07410 2.07451 2.06748 2.67961 2.07120 2.07133 2.90529 2.09887 2.09875 2.08941 2.08943 2.08505 2.17172 2.06130 2.05014 1.88373 2.30310 2.09630 2.15537 1.84206 2.28553 1.87799 2.10714 2.29806 2.29791 2.00701 1.97822 1.91512 2.18790 2.17871 1.90583 2.17787 2.19935 2.18582 2.06374 2.03340 2.07755 2.11759 2.08804 2.07279 2.10930 2.10109 2.09449 2.12946 2.05915 2.12204 2.09138 2.06892 2.14029 2.06941 2.07341 2.11490 2.07963 2.08859 2.09616 2.09962 2.08739 2.10769 2.08864 2.08686 2.10488 2.09209 2.08621 1.93001 1.91942 1.91915 1.91505 1.91367 1.86548 1.93908 1.94024 1.92588 1.89394 1.88148 1.88119 -3.13558 -0.00810 0.01412 -3.14159 3.13814 -1.02733 1.02233 -0.01151 2.10620 -2.12732 3.12618 0.00500 -0.02799 3.13402 -0.00909 3.13564 -3.13987 0.00486 -3.13493 0.00597 -0.00717 3.13373 3.07694 -0.07615 -0.09069 3.03940 0.00124 3.08720 -3.11781 -0.03185 0.01006 -3.11458 -3.13514 0.02341 -0.00014 -3.13983 -3.13773 0.00576 -0.23363 2.93213 2.91931 -0.19811 -0.00692 3.11746 -3.09324 0.03114 -3.13803 -0.04127 -0.02023 3.07653 -3.13433 -0.00588 0.02932 -3.12541 0.00495 -3.13752 -3.13595 0.00475 -0.00213 3.14148 3.13758 -0.00200 -3.13546 0.01827 0.01968 -3.10978 -3.13865 -0.00158 -0.01090 3.12618 -0.00377 3.12563 -3.10109 0.02831 -0.01408 3.13200 3.14068 0.00357 -0.00027 3.13931 -3.14098 -0.00140 -1.05355 1.05758 -3.13939 3.10934 -1.06272 1.02350 1.06550 -3.10655 -1.02033 0.00000 -0.00012 0.00002 -0.00005 -0.00009 0.00010 0.00022 0.00006 -0.00005 0.00009 -0.00006 0.00002 0.00007 -0.00005 0.00000 0.00006 0.00017 -0.00005 0.00000 -0.00004 0.00000 -0.00009 0.00001 0.00007 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00012 0.00000 0.00000 0.00011 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00003 0.00009 -0.00009 0.00000 -0.00024 -0.00007 0.00031 0.00000 0.00001 -0.00002 0.00058 -0.00032 -0.00026 0.00000 0.00007 -0.00008 -0.00002 0.00001 0.00001 0.00036 -0.00018 -0.00018 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00007 0.00009 -0.00016 0.00010 -0.00002 -0.00008 0.00005 0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00011 -0.00008 -0.00009 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 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-0.00116 -0.00140 -0.00146 -0.00013 -0.00037 -0.00042 2.62431 2.77358 1.92792 2.81351 2.71653 2.66128 2.62034 2.78812 2.77622 2.66603 2.75457 2.08184 2.61919 2.05900 2.06506 2.70795 2.70131 2.68028 2.07266 2.67782 2.07146 2.70626 2.69978 2.64274 2.06445 2.65118 2.07406 2.07461 2.06753 2.68012 2.07119 2.07134 2.90602 2.09897 2.09881 2.08934 2.08943 2.08489 2.17200 2.06063 2.05054 1.88378 2.30289 2.09644 2.15518 1.84217 2.28561 1.87813 2.10709 2.29795 2.29865 2.00620 1.97829 1.91496 2.18840 2.17836 1.90566 2.17837 2.19903 2.18620 2.06383 2.03291 2.07749 2.11752 2.08817 2.07277 2.10918 2.10124 2.09479 2.12938 2.05894 2.12222 2.09197 2.06812 2.14053 2.06962 2.07295 2.11512 2.07996 2.08804 2.09621 2.09973 2.08723 2.10764 2.08890 2.08665 2.10492 2.09230 2.08596 1.93001 1.92016 1.91974 1.91443 1.91331 1.86510 1.93878 1.93967 1.92554 1.89421 1.88205 1.88162 -3.13445 -0.00661 0.01264 3.14049 3.13631 -1.02944 1.02056 -0.01075 2.10669 -2.12650 3.12771 0.00661 -0.02735 3.13474 -0.01113 3.13510 -3.14114 0.00509 -3.13400 0.00614 -0.00722 3.13293 3.07747 -0.07581 -0.09027 3.03964 0.00068 3.08630 -3.11827 -0.03266 0.01178 -3.11362 -3.13515 0.02264 -0.00040 -3.14061 -3.13607 0.00690 -0.23773 2.92854 2.91540 -0.20152 -0.00761 3.11754 -3.09362 0.03153 -3.13766 -0.04151 -0.02035 3.07580 -3.13453 -0.00620 0.02956 -3.12529 0.00485 -3.13794 -3.13532 0.00508 -0.00202 3.14153 3.13820 -0.00143 -3.13516 0.01864 0.01964 -3.10975 -3.13885 -0.00139 -0.01074 3.12672 -0.00374 3.12560 -3.10049 0.02884 -0.01436 3.13134 3.14052 0.00303 -0.00020 3.13944 -3.14059 -0.00095 -1.05417 1.05671 -3.14031 3.10818 -1.06412 1.02205 1.06538 -3.10692 -1.02075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000585 0.000080 0.008516 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190204e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 19 11 18 31 3 4 9 5 6 7 10 8 20 7 21 22 12 13 16 23 17 24 14 15 14 25 15 26 27 28 17 29 30 19 32 33 34 35 36 1.3888 1.4681 1.0202 1.489 1.4378 1.4081 1.3864 1.4755 1.4692 1.4106 1.4581 1.1016 1.3858 1.0896 1.0928 1.433 1.4292 1.4185 1.0968 1.4172 1.0962 1.4323 1.4286 1.3984 1.0925 1.403 1.0976 1.0978 1.0941 1.418 1.096 1.0961 1.5374 1.1107 1.1106 1.1057 1.1057 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 18 3 3 4 2 2 5 2 2 7 3 3 8 3 3 7 4 4 6 5 5 12 2 2 16 4 4 17 1 1 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 17 10 10 16 1 1 1 19 19 32 18 18 18 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 31 4 9 9 5 6 6 7 10 10 8 20 20 7 21 21 6 22 22 12 13 13 16 23 23 17 24 24 14 15 15 14 25 25 15 26 26 12 27 27 13 28 28 17 29 29 16 30 30 19 32 33 32 33 33 34 35 36 35 36 36 124.4305 118.1039 117.4641 107.9295 131.9577 120.1091 123.4937 105.5422 130.9514 107.6006 120.7302 131.6689 131.6604 114.9929 113.3439 109.7285 125.3576 124.8309 109.196 124.7827 126.0133 125.238 118.2435 116.505 119.0346 121.3293 119.6361 118.7623 120.8541 120.3835 120.0054 122.009 117.9808 121.584 119.8273 118.5402 122.6295 118.5685 118.7978 121.1748 119.1541 119.6674 120.1014 120.2995 119.5986 120.7617 119.6701 119.5682 120.6009 119.8678 119.5312 110.5812 109.9745 109.9592 109.7241 109.6454 106.884 111.1009 111.1674 110.3451 108.5148 107.8007 107.784 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 31 31 11 11 11 31 31 31 4 4 9 9 3 3 9 9 3 3 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 7 7 3 3 20 20 3 3 21 21 5 5 13 13 5 5 12 12 2 2 23 23 4 4 24 24 1 1 15 15 1 1 14 14 8 8 25 25 8 8 26 26 9 9 29 29 1 1 1 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 11 11 11 11 18 18 18 18 18 18 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 14 15 14 15 19 32 33 19 32 33 5 6 5 6 7 10 7 10 16 23 16 23 8 20 8 20 7 21 7 21 6 22 6 22 17 24 17 24 12 13 12 13 4 22 4 22 14 25 14 25 15 26 15 26 17 29 17 29 16 30 16 30 12 27 12 27 13 28 13 28 11 27 11 27 11 28 11 28 10 30 10 30 34 35 36 34 35 36 34 35 -179.6556 -0.4641 0.8089 180.0004 179.8024 -58.8617 58.5751 -0.6594 120.6765 -121.8867 179.117 0.2867 -1.6036 179.5661 -0.5208 179.6587 -179.9013 0.2782 -179.6182 0.3418 -0.4108 179.5493 176.2959 -4.3629 -5.1963 174.1449 0.0708 176.8834 -178.6376 -1.825 0.5762 -178.4522 -179.6304 1.3413 -0.0079 -179.8991 -179.7789 0.3299 -13.3859 167.9986 167.2644 -11.351 -0.3963 178.6171 -177.2295 1.7839 -179.7959 -2.3646 -1.1589 176.2724 -179.5839 -0.3367 1.6798 -179.073 0.2838 -179.7669 -179.677 0.2724 -0.1218 179.9938 179.7699 -0.1145 -179.6488 1.0467 1.1275 -178.177 -179.8316 -0.0903 -0.6244 179.1169 -0.2158 179.0853 -177.6792 1.6219 -0.8067 179.4501 179.9477 0.2046 -0.0157 179.8692 -179.9651 -0.0803 -60.3641 60.5948 -179.8737 178.152 -60.8892 58.6424 61.0489 -177.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 230.19929999999988 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0.24042 0.15611 1.17437 0.81396 0.75060 0.55256 0.91985 0.76761 0.93618 0.07293 0.23289 0.17071 1.17429 0.81411 0.74500 0.52575 0.92088 0.81616 0.91300 0.13975 0.26438 0.12358 1.17427 0.81411 0.74502 0.51740 0.92391 0.81999 0.91370 0.07147 0.27599 0.12302 1.17437 0.81412 0.75395 0.50762 0.91927 0.93058 0.77265 0.03628 0.09666 0.24851 1.17439 0.81414 0.75569 0.50668 0.94115 0.91262 0.76544 0.15954 -0.02812 0.23864 1.17432 0.81435 0.73218 0.61407 0.84670 0.94120 0.83807 0.05267 0.18854 0.10458 1.17420 0.81433 0.72320 0.69714 0.87721 0.92940 0.92244 0.14180 0.22007 0.23853 0.51750 0.23639 0.51920 0.21339 0.52181 0.22049 0.52117 0.23745 0.52052 0.23010 0.51833 0.23627 0.51852 0.23964 0.52078 0.25667 0.52200 0.23333 0.51983 0.25352 0.51986 0.25384 0.50311 0.20435 0.51216 0.27549 0.51220 0.27579 0.51246 0.26163 0.51259 0.26185 0.51134 0.25722 3.8693 0.2270 -0.1995 3.8811 -82.4181 -107.8295 -109.8489 3.1402 -1.5271 -1.4102 17.6141 -7.7973 -9.8168 3.1402 -1.5271 -1.4102 96.6716 1.5917 -8.7072 -47.8461 21.6823 -4.4761 27.6958 -4.1368 -1.4341 9.1411 -8965.4276 -670.8880 -426.1755 48.0105 -75.2099 -32.6375 2.1935 -49.7517 31.5381 -1824.5089 -1831.0951 -212.2593 -14.3885 -12.1048 -7.4396 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.194435 0.000000 6.773302 1.489021 0.000000 9.069751 1.437760 2.366949 0.000000 5.735155 2.533354 1.386434 3.693684 0.000000 7.021275 2.360456 1.475521 2.327622 2.604028 0.000000 8.403864 2.345899 2.340504 1.469219 3.696340 1.385765 0.000000 4.278903 3.940054 2.595334 4.959680 1.458097 3.324332 4.640115 0.000000 8.907135 1.408112 2.646433 2.465996 3.197567 3.752283 3.681937 4.648034 0.000000 10.459613 2.475816 3.709627 1.410603 4.962852 3.711588 2.627561 6.299235 2.864961 0.000000 1.388783 6.812302 5.403650 7.720883 4.346377 5.742094 7.127516 2.890354 7.520852 9.101790 0.000000 3.725862 4.692762 3.219540 5.406763 2.567206 3.331999 4.709205 1.432976 5.655499 6.807259 2.465881 0.000000 3.734481 4.985314 3.814277 6.159362 2.478123 4.707010 5.988840 1.429231 5.401475 7.432230 2.453498 2.433951 0.000000 2.443271 6.080673 4.609084 6.795583 3.835999 4.659735 6.028424 2.471444 6.993758 8.199253 1.432274 1.398410 2.804707 0.000000 2.464296 6.319454 5.054800 7.420043 3.788312 5.738650 7.086950 2.484664 6.797484 8.735798 1.428571 2.827267 1.403001 2.451977 0.000000 10.319987 2.435952 3.882275 2.817843 4.598076 4.726442 4.263812 6.053112 1.418526 2.462757 8.932737 7.003620 6.815278 8.363197 8.213225 0.000000 11.017994 2.827229 4.292423 2.433546 5.317957 4.711453 3.859480 6.752513 2.465868 1.417211 9.633919 7.494381 7.704354 8.889299 9.075784 1.417991 0.000000 1.468125 9.197592 7.842292 10.188049 6.676093 8.253475 9.638619 5.265151 9.758579 11.551559 2.527792 4.992626 4.378570 3.824069 2.976104 11.176453 11.993221 0.000000 2.471020 10.601170 9.205468 11.521384 8.101992 9.484183 10.866340 6.663213 11.226816 12.905065 3.806099 6.196878 5.879831 4.893419 4.483964 12.645263 13.414989 1.537415 0.000000 6.214164 2.685973 2.103899 4.061258 1.101625 3.521249 4.413734 2.147695 2.825437 5.146797 4.849836 3.479693 2.592480 4.612293 3.992870 4.232063 5.203629 6.964996 8.455614 0.000000 6.395345 3.415912 2.285822 3.377870 3.019046 1.089568 2.198242 3.254989 4.783200 4.728038 5.212885 2.824518 4.646306 4.000411 5.457532 5.808229 5.786684 7.706811 8.835110 4.073049 0.000000 9.040378 3.395665 3.398206 2.276985 4.720104 2.212550 1.092802 5.536202 4.673894 3.034536 7.829764 5.401346 6.915596 6.633752 7.929889 5.073088 4.414762 10.336314 11.485191 5.488327 2.650783 0.000000 8.515433 2.189022 2.978818 3.470341 3.030352 4.322801 4.534149 4.383209 1.096804 3.961608 7.151019 5.573623 4.871803 6.821155 6.266308 2.180342 3.454281 9.235811 10.737589 2.310360 5.255200 5.581355 0.000000 11.194647 3.474095 4.551114 2.185730 5.874591 4.246496 2.953705 7.139812 3.961123 1.096174 9.864057 7.497948 8.342258 8.867596 9.603550 3.456435 2.186680 12.348059 13.655227 6.158958 5.151388 2.956710 5.057733 0.000000 4.588584 4.428399 2.991753 4.878739 2.828447 2.669453 3.981647 2.191837 5.569566 6.273810 3.443540 1.092453 3.433250 2.146811 3.918742 6.821039 7.117947 5.939725 7.038593 3.879767 1.995340 4.547898 5.691972 6.851117 0.000000 4.618043 4.944103 4.031516 6.250028 2.663468 5.163815 6.327021 2.178912 5.077633 7.410041 3.441361 3.431075 1.097564 3.902250 2.157926 6.449489 7.484708 5.019651 6.554772 2.308667 5.301589 7.326809 4.374030 8.392277 4.347433 0.000000 2.672804 6.781142 5.304832 7.326825 4.726764 5.082925 6.389383 3.460778 7.802748 8.728620 2.188261 2.163415 3.902276 1.097782 3.447304 9.131062 9.537516 4.140770 4.908614 5.588394 4.257760 6.842609 7.725643 9.297835 2.463877 4.999770 0.000000 2.726651 7.140881 5.967153 8.317294 4.641806 6.752285 8.078478 3.465499 7.468900 9.591382 2.194278 3.921199 2.163721 3.452155 1.094061 8.866157 9.825560 2.651213 4.180036 4.645990 6.517667 8.951264 6.820039 10.499775 5.012618 2.472124 4.363744 0.000000 10.975082 3.429407 4.807092 3.913815 5.333684 5.766792 5.358125 6.763556 2.180074 3.450566 9.598590 7.821912 7.362982 9.145596 8.761759 1.096033 2.178490 11.733858 13.230765 4.780779 6.838704 6.165023 2.503430 4.354992 7.730739 6.858309 9.969067 9.316130 0.000000 12.112328 3.923217 5.386996 3.429656 6.405611 5.745408 4.787826 7.844372 3.452985 2.181083 10.727663 8.586368 8.773217 9.982147 10.151679 2.178146 1.096102 13.078356 14.505663 6.246207 6.806741 5.196347 4.349534 2.517504 8.189088 8.512573 10.618846 10.881261 2.499104 0.000000 1.020160 8.645123 7.183958 9.397513 6.280419 7.236697 8.595876 4.831865 9.470633 10.802384 2.074670 4.000769 4.526978 2.607964 3.369906 10.867206 11.466145 2.139531 2.535984 6.881854 6.492824 9.129988 9.169236 11.464714 4.681765 5.487311 2.395706 3.738046 11.584498 12.561118 0.000000 2.122034 9.156359 7.842937 10.179775 6.651885 8.316673 9.686757 5.306228 9.663891 11.522283 2.845447 5.217931 4.297183 4.188859 2.955440 11.070689 11.918907 1.110676 2.179409 6.866353 7.815734 10.409499 9.111126 12.338941 6.215088 4.804236 4.640586 2.441320 11.596559 12.994527 2.871654 0.000000 2.121792 9.177814 7.896277 10.257701 6.652196 8.457744 9.831527 5.306458 9.614448 11.585468 2.843379 5.215692 4.287842 4.184292 2.945581 11.022115 11.923959 1.110612 2.178348 6.810044 8.018111 10.598847 9.005839 12.434498 6.200318 4.791835 4.628473 2.422406 11.505542 12.994377 2.877367 1.784259 0.000000 2.749751 10.839559 9.434500 11.721044 8.374065 9.657165 11.028063 6.930886 11.498242 13.106468 4.082748 6.340050 6.263682 5.002913 4.908533 12.910331 13.648292 2.193192 1.105667 8.774116 8.983345 11.616330 11.037367 13.832692 7.097742 7.001132 4.871563 4.724210 13.515128 14.737928 2.566755 3.106528 2.538573 0.000000 2.752567 10.824594 9.392990 11.656000 8.376937 9.536712 10.902067 6.933808 11.542946 13.053807 4.087089 6.345312 6.272721 5.010140 4.916850 12.955192 13.647176 2.194038 1.105677 8.821005 8.805774 11.446526 11.126812 13.749937 7.114303 7.011966 4.886664 4.735631 13.596122 14.741388 2.563302 2.539763 3.106304 1.794836 0.000000 3.426744 11.377897 10.022732 12.364858 8.853961 10.396033 11.781207 7.446978 11.913525 13.731564 4.673901 7.120285 6.517949 5.869975 5.117902 13.329494 14.169197 2.181875 1.103359 9.104876 9.795500 12.440388 11.351237 14.519873 8.014397 7.060373 5.968896 4.600106 13.853840 15.252326 3.621375 2.511703 2.509296 1.784879 1.784697 0.000000 1.5671696 0.1226168 0.1142154 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= 211 211 211 211 211 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 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= 11026 NPrTT= 56395 LenC2= 9047 LenP2D= 29156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -749.514865107866 -749.625210103414 -0.110344995548 -749.803579606070 -0.178369502656 -749.799553438942 0.004026167128 -749.810339105440 -0.010785666498 -749.811603736470 -0.001264631029 -749.811714635750 -0.000110899280 -749.811721095181 -0.000006459432 -749.811897244748 -0.000176149567 -749.811897358758 -0.000000114010 -749.811897587817 -0.000000229060 -749.811897722643 -0.000000134826 -749.811897738704 -0.000000016061 -749.811897741059 -0.000000002356 -749.811897741237 -0.000000000178 -749.811897741242 -0.000000000004 -749.811897741 16 7.465886770248e+02 -4.183103251452e+03 1.465834925719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52228663e+00 8.93164981e-02 -7.84966097e-02 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 7 6 6 6 6 6 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 0.006234332 0.002484378 0.020095556 0.007726934 0.013354658 -0.002651953 -0.026135359 0.023049630 -0.003707443 0.018539779 -0.001234537 -0.000525828 0.015850299 -0.017613552 0.002607590 0.018700968 -0.018058656 0.002263736 -0.021045272 -0.002765427 0.001203820 -0.005737699 -0.000996031 0.001328694 -0.003025465 -0.008176087 0.001499938 -0.010842475 0.003483232 -0.000097626 0.013245547 0.001968570 -0.009934604 -0.004494663 -0.000769051 -0.007033293 -0.003903329 -0.001615599 0.005592574 0.002993088 0.000746356 0.003572347 0.007636587 0.001532220 0.000729025 -0.000515569 -0.014316407 0.002458223 -0.011327903 0.008482964 -0.000960282 -0.011227465 -0.002456960 -0.004800358 0.004720117 0.000960579 0.002039351 -0.006320003 -0.004065231 0.001759673 0.008508487 0.006567304 -0.001346639 0.000199662 0.012842658 -0.002109681 0.002523182 -0.006053237 0.000896063 -0.003030790 0.005569399 -0.000826945 -0.002304455 -0.000627768 -0.002652475 -0.001920925 -0.000099249 0.002994111 0.004732222 0.000542264 -0.006695383 0.004226247 0.001454658 0.005026411 -0.003621627 -0.003787842 0.000778310 -0.005173879 -0.000568665 0.000296006 0.001715360 -0.000174951 -0.007236894 0.001741554 -0.002173636 -0.001003114 0.000838843 0.002466687 -0.001520117 0.000264423 -0.005350082 -0.002494367 -0.001573223 0.004735437 -0.003316570 0.001802470 0.000661977 0.003772144 0.026135359 0.007499787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.830807501472 -749.830860658559 -0.000053157087 -749.830857723573 0.000002934986 -749.830861438594 -0.000003715021 -749.830861549979 -0.000000111385 -749.830861573080 -0.000000023101 -749.830861575084 -0.000000002004 -749.830861575384 -0.000000000299 -749.830861575468 -0.000000000084 -749.830861575457 0.000000000010 -749.830861575 10 7.458396879452e+02 -4.147410321898e+03 1.448296036136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 V V V V V V V V V V V V V V V V V V V V V V V -14.025937 -9.956851 -9.948522 -9.910021 -9.909786 -9.908306 -9.907662 -9.907373 -9.907017 -9.904263 -9.902014 -9.891841 -9.891441 -9.891033 -9.890172 -9.889684 -9.889443 -9.889187 -9.887517 -0.868722 -0.787323 -0.773756 -0.730150 -0.715153 -0.688664 -0.679560 -0.664775 -0.632735 -0.628682 -0.593045 -0.571667 -0.549476 -0.536779 -0.526503 -0.497045 -0.490820 -0.475424 -0.450614 -0.444022 -0.430437 -0.413866 -0.405956 -0.399774 -0.388418 -0.380974 -0.375510 -0.367608 -0.355211 -0.353878 -0.352831 -0.344080 -0.337024 -0.334938 -0.328409 -0.325479 -0.305206 -0.297639 -0.289666 -0.286416 -0.274319 -0.264815 -0.232961 -0.229316 -0.203535 -0.179320 -0.162257 -0.086668 -0.038602 -0.027164 -0.005132 0.017844 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2.941419 2.948295 2.862029 2.991018 2.952277 2.812768 3.034098 2.501563 2.748073 2.630513 2.608344 2.809993 2.836820 2.771029 2.609381 2.627428 2.888663 2.750845 2.694413 2.692049 2.806522 2.806428 2.810033 2.735758 2.773649 2.992877 2.983323 2.901761 3.785708 57.413834 57.407747 57.407005 57.407421 57.408282 57.406688 57.404594 57.404405 57.393281 57.387741 57.406649 57.400666 57.398663 57.396404 57.396339 57.382766 57.391714 57.384472 80.070334 7.458396879452D+02 PT3882.500S 2018-02-21T04:26:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C 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 -0.432039 0.087665 0.419754 0.357852 -0.478944 -0.422256 -0.431572 0.329954 -0.400910 -0.441070 0.461778 -0.372777 -0.391674 -0.436890 -0.378882 -0.254007 -0.240170 -0.306665 -0.738327 0.246111 0.267404 0.257700 0.241381 0.249383 0.245391 0.241833 0.222552 0.244669 0.226644 0.226297 0.292539 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02594 -9.95685 -9.94852 -9.91002 -9.90979 -9.90831 -9.90766 -9.90737 -9.90702 -9.90426 -9.90201 -9.89184 -9.89144 -9.89103 -9.89017 -9.88968 -9.88944 -9.88919 -9.88752 -0.86872 -0.78732 -0.77376 -0.73015 -0.71515 -0.68866 -0.67956 -0.66478 -0.63273 -0.62868 -0.59304 -0.57167 -0.54948 -0.53678 -0.52650 -0.49705 -0.49082 -0.47542 -0.45061 -0.44402 -0.43044 -0.41387 -0.40596 -0.39977 -0.38842 -0.38097 -0.37551 -0.36761 -0.35521 -0.35388 -0.35283 -0.34408 -0.33702 -0.33494 -0.32841 -0.32548 -0.30521 -0.29764 -0.28967 -0.28642 -0.27432 -0.26482 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15907 0.83124 0.81288 0.73475 0.95119 1.12833 1.04432 0.10640 0.37903 0.26546 1.17435 0.81374 0.75131 0.47055 0.89870 0.87125 0.83575 -0.03586 0.02514 0.09979 1.17437 0.81379 0.75130 0.44583 0.91147 0.85361 0.83063 -0.11485 -0.05437 0.06358 1.17436 0.81384 0.75477 0.43388 0.92938 0.85299 0.82528 -0.15003 -0.02772 0.06263 1.17439 0.81383 0.75112 0.60985 0.92209 0.84538 0.83108 0.00648 0.22587 0.23862 1.17438 0.81402 0.74959 0.55674 0.93455 0.85550 0.81910 0.09522 0.16326 0.21664 1.17441 0.81402 0.75175 0.56272 0.91362 0.86419 0.82032 0.14154 0.19459 0.22175 1.17432 0.81395 0.75142 0.41486 0.90794 0.83607 0.87167 -0.12846 0.04302 -0.17692 1.17436 0.81404 0.74997 0.54884 0.92189 0.86819 0.82753 0.10272 0.17045 0.20839 1.17437 0.81405 0.74966 0.55765 0.92414 0.86477 0.82732 0.08499 0.20606 0.22822 1.17442 0.81407 0.76897 0.31472 0.83912 0.83239 0.89190 -0.07295 0.05461 -0.07859 1.17439 0.81397 0.75390 0.55362 0.92873 0.80093 0.87798 0.05321 0.20782 0.15737 1.17441 0.81395 0.75191 0.57736 0.92549 0.80806 0.86671 0.10078 0.22076 0.18422 1.17432 0.81409 0.74326 0.55133 0.91995 0.83817 0.87551 0.13938 0.22964 0.16562 1.17430 0.81409 0.74191 0.55639 0.92635 0.84110 0.87379 0.08176 0.21895 0.16704 1.17441 0.81415 0.75301 0.52179 0.90830 0.86662 0.82760 0.00531 0.17768 0.20479 1.17442 0.81417 0.75437 0.52175 0.93251 0.85169 0.81718 0.15133 0.07965 0.14501 1.17430 0.81435 0.73246 0.61482 0.83132 0.92246 0.88115 0.04334 0.16866 0.13543 1.17422 0.81435 0.72219 0.70536 0.87179 0.92231 0.92072 0.14334 0.22099 0.22936 0.51740 0.26723 0.51796 0.26037 0.51474 0.24100 0.51770 0.25543 0.51656 0.24287 0.51868 0.25811 0.51638 0.25813 0.51540 0.26911 0.51752 0.24273 0.51661 0.26386 0.51661 0.26347 0.49808 0.20026 0.51346 0.26615 0.51353 0.26694 0.50915 0.26695 0.50919 0.26711 0.50888 0.25829 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 N C C C C C 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 -0.412660 0.095281 0.324636 0.330622 -0.418721 -0.378995 -0.458905 0.492119 -0.386392 -0.431222 0.461331 -0.321926 -0.423661 -0.451269 -0.395668 -0.253657 -0.242089 -0.318303 -0.724647 0.215370 0.221665 0.244252 0.226869 0.240576 0.223205 0.225493 0.215489 0.239748 0.219533 0.219921 0.301653 0.220384 0.219533 0.223905 0.223698 0.232830 0.00000 2.58993190e+00 2.41998059e-02 3.16786215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5829 0.0615 0.0805 6.5837 -77.3122 -110.3675 -109.5392 1.9900 -0.1252 -11.3485 21.7608 -11.2946 -10.4662 1.9900 -0.1252 -11.3485 180.7371 -23.1526 -0.4737 -14.1865 2.9709 -2.5809 8.6747 -6.8698 -2.4467 5.2932 -9302.2510 -618.0343 -583.4190 16.3793 -100.3487 -21.1450 181.2847 -175.6178 189.9896 -1947.3575 -1940.5598 -167.1446 -102.0676 -63.2568 -7.9935 0 -749.8308616 4.576E-9 8.884E-5 16.1786,-8.3972273,-7.7813726,1.4795224,-0.0931089,-8.4373621 C01 [X(C18H17N1)] 2.5899319 0.0241998 0.0316786 @ 0.000132562 -0.000014934 0.000183396 0.000019219 0.000226949 -0.000057816 -0.000180016 -0.000034954 0.000030981 0.000172052 -0.000131178 -0.000062958 0.000331730 0.000027811 -0.000126875 0.000028286 -0.000033502 0.000010344 -0.000112823 0.000073371 0.000044755 -0.000383548 0.000061340 0.000027723 -0.000074053 -0.000053889 0.000103156 -0.000107535 -0.000042273 0.000016091 -0.000010352 0.000039509 -0.000151892 -0.000011802 -0.000069007 0.000042719 0.000103862 -0.000005829 0.000037546 0.000116277 -0.000045542 0.000071587 -0.000012326 -0.000045168 0.000030658 0.000138851 -0.000073679 0.000071362 -0.000053936 0.000118727 -0.000087136 -0.000276595 0.000049060 -0.000128887 0.000228726 -0.000004414 -0.000041940 -0.000032720 -0.000028821 -0.000017768 -0.000084622 0.000046073 0.000016502 0.000001042 -0.000007005 -0.000003175 0.000009000 -0.000006387 -0.000013529 0.000004060 0.000006698 0.000005677 0.000148096 -0.000047302 -0.000033463 0.000030714 -0.000002650 0.000001778 -0.000028488 0.000020164 -0.000026312 0.000002402 0.000007566 0.000020084 -0.000014146 -0.000002558 -0.000007845 -0.000002056 -0.000011209 0.000013867 -0.000035716 -0.000001277 -0.000049644 0.000047144 -0.000021604 0.000032609 0.000023979 -0.000012411 0.000030324 -0.000034733 -0.000000056 0.000006594 -0.000037044 0.000010962 0.000002750 -0.000045493 0.000007420 0.000008737 230.19929999999988 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259362 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31897.inp" -scrdir="/scratch/" chk=000259362-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 000259362 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 14 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 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 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| 0.000368 0.000087 0.088726 0.028902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.330882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.4437147460 224 524 224 66 66 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.194435 0.000000 6.773301 1.489022 0.000000 9.069751 1.437760 2.366949 0.000000 5.735154 2.533354 1.386435 3.693684 0.000000 7.021275 2.360457 1.475521 2.327621 2.604029 0.000000 8.403864 2.345900 2.340504 1.469219 3.696340 1.385765 0.000000 4.278902 3.940055 2.595335 4.959680 1.458097 3.324332 4.640115 0.000000 8.907134 1.408111 2.646433 2.465996 3.197567 3.752283 3.681937 4.648035 0.000000 10.459613 2.475816 3.709626 1.410602 4.962852 3.711587 2.627561 6.299235 2.864962 0.000000 1.388783 6.812302 5.403650 7.720883 4.346377 5.742094 7.127516 2.890354 7.520852 9.101790 0.000000 3.725862 4.692763 3.219539 5.406762 2.567206 3.331999 4.709205 1.432975 5.655499 6.807259 2.465882 0.000000 3.734480 4.985315 3.814277 6.159362 2.478123 4.707011 5.988840 1.429232 5.401475 7.432230 2.453497 2.433951 0.000000 2.443271 6.080674 4.609084 6.795583 3.835999 4.659736 6.028424 2.471444 6.993758 8.199253 1.432274 1.398410 2.804706 0.000000 2.464296 6.319455 5.054800 7.420043 3.788311 5.738651 7.086951 2.484664 6.797484 8.735798 1.428571 2.827268 1.403000 2.451978 0.000000 10.319987 2.435952 3.882276 2.817842 4.598077 4.726442 4.263812 6.053112 1.418526 2.462757 8.932738 7.003621 6.815279 8.363197 8.213226 0.000000 11.017994 2.827229 4.292423 2.433546 5.317958 4.711453 3.859480 6.752514 2.465869 1.417212 9.633919 7.494380 7.704354 8.889299 9.075784 1.417990 0.000000 1.468125 9.197592 7.842292 10.188049 6.676092 8.253476 9.638620 5.265151 9.758579 11.551559 2.527792 4.992627 4.378570 3.824070 2.976103 11.176453 11.993221 0.000000 2.471020 10.601170 9.205467 11.521384 8.101991 9.484183 10.866340 6.663212 11.226815 12.905065 3.806098 6.196878 5.879830 4.893418 4.483963 12.645263 13.414989 1.537415 0.000000 6.214164 2.685973 2.103899 4.061258 1.101625 3.521250 4.413734 2.147696 2.825437 5.146797 4.849837 3.479693 2.592480 4.612293 3.992870 4.232064 5.203629 6.964996 8.455614 0.000000 6.395346 3.415913 2.285822 3.377870 3.019047 1.089569 2.198242 3.254990 4.783200 4.728037 5.212886 2.824518 4.646307 4.000411 5.457533 5.808230 5.786684 7.706811 8.835110 4.073050 0.000000 9.040378 3.395665 3.398206 2.276986 4.720105 2.212550 1.092803 5.536202 4.673895 3.034535 7.829765 5.401346 6.915597 6.633752 7.929890 5.073088 4.414762 10.336315 11.485191 5.488327 2.650783 0.000000 8.515433 2.189022 2.978818 3.470341 3.030352 4.322802 4.534149 4.383210 1.096803 3.961608 7.151019 5.573623 4.871803 6.821155 6.266309 2.180343 3.454281 9.235811 10.737589 2.310359 5.255201 5.581355 0.000000 11.194647 3.474096 4.551114 2.185730 5.874591 4.246495 2.953705 7.139812 3.961124 1.096174 9.864057 7.497947 8.342258 8.867596 9.603551 3.456435 2.186681 12.348059 13.655226 6.158958 5.151388 2.956709 5.057733 0.000000 4.588584 4.428400 2.991753 4.878739 2.828447 2.669453 3.981648 2.191837 5.569566 6.273810 3.443540 1.092453 3.433250 2.146811 3.918742 6.821039 7.117948 5.939725 7.038592 3.879767 1.995340 4.547899 5.691972 6.851117 0.000000 4.618043 4.944103 4.031516 6.250027 2.663467 5.163815 6.327021 2.178912 5.077633 7.410041 3.441362 3.431075 1.097565 3.902250 2.157926 6.449489 7.484708 5.019651 6.554772 2.308667 5.301590 7.326809 4.374030 8.392277 4.347433 0.000000 2.672805 6.781142 5.304831 7.326825 4.726764 5.082925 6.389383 3.460777 7.802748 8.728619 2.188261 2.163415 3.902276 1.097782 3.447305 9.131062 9.537516 4.140771 4.908614 5.588395 4.257760 6.842609 7.725643 9.297835 2.463876 4.999770 0.000000 2.726650 7.140881 5.967152 8.317294 4.641805 6.752285 8.078478 3.465499 7.468900 9.591381 2.194278 3.921199 2.163720 3.452156 1.094061 8.866157 9.825560 2.651213 4.180036 4.645989 6.517668 8.951265 6.820039 10.499775 5.012618 2.472124 4.363745 0.000000 10.975082 3.429407 4.807093 3.913815 5.333685 5.766793 5.358125 6.763557 2.180074 3.450567 9.598591 7.821913 7.362983 9.145597 8.761760 1.096033 2.178490 11.733858 13.230765 4.780780 6.838705 6.165024 2.503430 4.354993 7.730740 6.858309 9.969068 9.316130 0.000000 12.112328 3.923217 5.386997 3.429656 6.405612 5.745408 4.787826 7.844373 3.452986 2.181084 10.727664 8.586369 8.773218 9.982148 10.151680 2.178146 1.096103 13.078356 14.505663 6.246208 6.806742 5.196348 4.349534 2.517505 8.189089 8.512574 10.618847 10.881262 2.499104 0.000000 1.020160 8.645124 7.183958 9.397513 6.280419 7.236698 8.595876 4.831864 9.470633 10.802384 2.074670 4.000769 4.526978 2.607965 3.369906 10.867207 11.466145 2.139531 2.535983 6.881855 6.492825 9.129988 9.169236 11.464714 4.681765 5.487311 2.395707 3.738046 11.584499 12.561119 0.000000 2.122034 9.156359 7.842937 10.179775 6.651885 8.316674 9.686757 5.306229 9.663891 11.522284 2.845448 5.217932 4.297183 4.188859 2.955441 11.070689 11.918908 1.110676 2.179409 6.866353 7.815735 10.409500 9.111126 12.338941 6.215088 4.804236 4.640587 2.441321 11.596560 12.994528 2.871654 0.000000 2.121792 9.177814 7.896277 10.257700 6.652195 8.457744 9.831526 5.306458 9.614447 11.585467 2.843378 5.215692 4.287841 4.184292 2.945580 11.022115 11.923959 1.110611 2.178348 6.810044 8.018111 10.598847 9.005838 12.434497 6.200317 4.791835 4.628473 2.422405 11.505542 12.994377 2.877367 1.784259 0.000000 2.749750 10.839559 9.434500 11.721044 8.374064 9.657165 11.028063 6.930885 11.498242 13.106467 4.082747 6.340049 6.263681 5.002913 4.908532 12.910331 13.648292 2.193192 1.105666 8.774115 8.983345 11.616330 11.037366 13.832692 7.097742 7.001132 4.871563 4.724210 13.515128 14.737929 2.566754 3.106527 2.538573 0.000000 2.752567 10.824595 9.392990 11.656000 8.376937 9.536713 10.902067 6.933807 11.542946 13.053807 4.087089 6.345312 6.272721 5.010141 4.916850 12.955192 13.647176 2.194038 1.105677 8.821006 8.805774 11.446526 11.126812 13.749937 7.114303 7.011966 4.886664 4.735631 13.596123 14.741388 2.563302 2.539763 3.106304 1.794835 0.000000 3.426745 11.377898 10.022732 12.364858 8.853961 10.396034 11.781207 7.446978 11.913525 13.731564 4.673901 7.120286 6.517949 5.869975 5.117902 13.329495 14.169197 2.181875 1.103359 9.104876 9.795501 12.440388 11.351237 14.519873 8.014397 7.060374 5.968896 4.600107 13.853841 15.252327 3.621374 2.511703 2.509297 1.784879 1.784697 0.000000 C18H17N 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,16,10,9,12,13,7,6,14,15,5,8,4,3,11,2,1/E:(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4s6;s5;s2;s4;s1;s8;s8;s11s12;s11s13;s9;s10s16;s1;s18;s5;s6;s7;s9;s10;s12;s13;s14;s15;s16;s17;s1;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5671694 0.1226168 0.1142154 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= 11026 NPrTT= 56395 LenC2= 9047 LenP2D= 29156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -749.545069652411 -749.644363492601 -0.099293840190 -749.773216059050 -0.128852566449 -749.324113556565 0.449102502485 -749.772887003677 -0.448773447112 -749.830036184757 -0.057149181081 -749.830424728852 -0.000388544095 -749.830586325829 -0.000161596977 -749.830645385812 -0.000059059984 -749.830650697176 -0.000005311363 -749.830823895907 -0.000173198731 -749.830823808563 0.000000087344 -749.830824065880 -0.000000257317 -749.830824148795 -0.000000082914 -749.830824175323 -0.000000026528 -749.830824176231 -0.000000000908 -749.830824176274 -0.000000000043 -749.830824176319 -0.000000000045 -749.830824176280 0.000000000039 -749.830824176 19 7.458399291950e+02 -4.147410829980e+03 1.448296361863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238544. 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= 25200 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= 1.04D-14 1.00D-09 XBig12= 2.90D+03 5.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 4.80D+02 3.40D+00. 108 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.72D+00 1.29D-01. 108 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.58D-03 2.58D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D-07 3.78D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.91D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.72D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.771 -3.232 196.698 -0.608 -0.701 89.796 1138.108 -45.303 432.421 -7.570 -1.999 139.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2340.300S 2018-02-21T04:36:45.000+01:00 -14.02593 -9.95684 -9.94853 -9.91002 -9.90978 -9.90830 -9.90766 -9.90736 -9.90701 -9.90425 -9.90202 -9.89184 -9.89144 -9.89103 -9.89017 -9.88968 -9.88944 -9.88918 -9.88752 -0.86872 -0.78732 -0.77375 -0.73015 -0.71515 -0.68866 -0.67956 -0.66477 -0.63273 -0.62868 -0.59304 -0.57166 -0.54947 -0.53678 -0.52650 -0.49704 -0.49081 -0.47542 -0.45061 -0.44402 -0.43044 -0.41386 -0.40595 -0.39977 -0.38842 -0.38097 -0.37551 -0.36761 -0.35521 -0.35387 -0.35283 -0.34408 -0.33702 -0.33494 -0.32841 -0.32547 -0.30520 -0.29764 -0.28966 -0.28641 -0.27432 -0.26481 -0.23296 -0.22932 -0.20353 -0.17932 -0.16225 -0.08667 -0.03860 -0.02716 -0.00513 0.01785 0.05205 0.07261 0.07309 0.08121 0.09428 0.10244 0.11208 0.11295 0.11804 0.12386 0.13503 0.13958 0.14108 0.14156 0.14949 0.15162 0.15615 0.16951 0.17272 0.17885 0.17960 0.18673 0.19802 0.20561 0.21176 0.21972 0.22803 0.23456 0.24358 0.25096 0.25521 0.25723 0.26253 0.27162 0.27342 0.28335 0.28847 0.29664 0.30079 0.31346 0.31576 0.31938 0.32241 0.33243 0.33996 0.34245 0.34721 0.35788 0.35860 0.36722 0.36842 0.37256 0.37404 0.38056 0.38162 0.39124 0.39472 0.39836 0.40539 0.41128 0.41204 0.42229 0.42771 0.43172 0.43721 0.43803 0.44771 0.45146 0.45789 0.46290 0.47066 0.47788 0.49331 0.50607 0.52148 0.54094 0.54587 0.55226 0.56429 0.57506 0.58774 0.61125 0.61629 0.62082 0.62807 0.63451 0.65001 0.66411 0.67560 0.71283 0.72191 0.72820 0.74955 0.76365 0.76917 0.78029 0.82982 0.85119 0.87767 0.88912 0.91879 0.92446 0.93728 0.95177 0.95843 0.97908 0.98064 1.00003 1.01859 1.02360 1.03545 1.04723 1.05050 1.05701 1.06820 1.07087 1.11044 1.12279 1.13221 1.16299 1.17760 1.20026 1.21321 1.24783 1.25721 1.27743 1.30510 1.31863 1.34217 1.40534 1.42676 1.46996 1.48049 1.51235 22.26474 22.42253 22.50442 22.51166 22.54041 22.57226 22.58267 22.60051 22.61010 22.61283 22.66653 22.70174 22.73289 22.74221 22.75700 22.78825 22.80128 22.82339 31.52647 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 N C C C C C 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 -0.412634 0.095270 0.324641 0.330587 -0.418731 -0.378873 -0.458831 0.492177 -0.386388 -0.431202 0.461337 -0.321998 -0.423632 -0.451221 -0.395557 -0.253680 -0.242126 -0.318526 -0.724580 0.215392 0.221604 0.244233 0.226850 0.240573 0.223199 0.225462 0.215445 0.239681 0.219535 0.219938 0.301639 0.220421 0.219577 0.223901 0.223691 0.232824 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 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.110995 0.095270 0.324641 0.330587 -0.203339 -0.157269 -0.214598 0.492177 -0.159539 -0.190629 0.461337 -0.098799 -0.198169 -0.235776 -0.155876 -0.034145 -0.022188 0.121473 -0.044163 0.00000 2.58977587e+00 4.64384854e-02 -2.53074278e-02 5.31771121e+02 -3.23225099e+00 1.96697986e+02 -6.08113656e-01 -7.00719614e-01 8.97957207e+01 -8.6899 -2.1915 -0.0004 0.0006 0.0008 4.6909 17.3219 29.4175 62.0979 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 17.1570 29.3990 62.0810 71.3053 97.1852 120.6280 140.6957 167.3100 194.1711 226.2695 253.8642 266.4431 316.2411 354.3327 360.0766 382.6012 405.8667 415.9571 435.1603 447.6654 521.6953 541.0894 568.0149 572.6886 621.5331 637.2359 655.1729 716.2315 729.3409 748.6367 759.3642 784.7048 796.9535 803.1748 805.4181 817.5474 828.5639 840.0015 853.6798 875.1928 914.0784 919.6835 932.9127 940.6804 951.3339 958.1510 975.5647 994.2896 1016.8491 1029.9018 1071.6038 1075.4790 1113.7656 1125.3855 1146.1527 1162.2418 1166.7371 1195.2868 1198.4758 1207.1444 1260.1915 1266.7926 1282.2902 1290.2611 1320.2362 1329.5063 1356.9441 1366.7943 1392.3028 1398.7226 1416.7032 1440.8747 1445.9353 1457.0857 1472.9022 1477.4779 1484.5686 1502.1565 1506.0062 1527.8553 1564.2779 1589.7587 1611.3987 1612.7907 1640.5013 2942.9072 2981.5381 2986.0307 3072.8847 3079.2941 3096.1540 3113.6691 3115.0389 3119.1514 3123.6476 3137.7665 3157.4935 3157.9641 3172.0800 3181.3477 3215.9873 3560.9236 3.7550 4.3664 3.1238 4.1815 2.2874 3.3981 4.0991 5.3319 3.5068 3.5651 1.2903 4.0102 3.8393 3.2671 1.2449 3.1375 3.6346 2.9900 3.1240 3.9199 2.2204 6.4331 3.2155 6.0618 6.3397 6.3130 2.5684 5.2643 2.8902 2.5543 1.3269 4.3210 1.7439 1.4352 3.1996 1.3493 1.4344 4.5622 4.7211 1.4829 1.4565 1.3695 2.0567 1.4424 1.4206 1.4064 1.3246 2.8024 2.5217 2.4186 2.6374 1.7112 1.3693 1.5658 1.4901 2.2169 1.0976 2.0802 1.1525 1.9297 1.7163 1.1097 1.8567 1.7521 1.6863 1.6798 2.7306 1.6342 2.7012 1.2400 2.3054 3.2581 2.8336 3.8256 1.6491 1.0415 1.1908 1.1227 4.3710 3.3596 4.1926 6.5891 6.6708 7.3285 6.8463 1.0577 1.1044 1.0365 1.0866 1.1008 1.0985 1.0897 1.0854 1.0885 1.0885 1.0942 1.0995 1.0947 1.0910 1.0935 1.0997 1.0771 0.0007 0.0022 0.0071 0.0125 0.0127 0.0291 0.0478 0.0879 0.0779 0.1075 0.0490 0.1677 0.2262 0.2417 0.0951 0.2706 0.3528 0.3048 0.3485 0.4628 0.3561 1.1097 0.6113 1.1713 1.4429 1.5104 0.6496 1.5911 0.9058 0.8434 0.4508 1.5676 0.6526 0.5455 1.2229 0.5314 0.5802 1.8966 2.0271 0.6692 0.7170 0.6825 1.0546 0.7520 0.7575 0.7607 0.7428 1.6323 1.5362 1.5115 1.7844 1.1662 1.0008 1.1684 1.1533 1.7644 0.8803 1.7511 0.9754 1.6567 1.6059 1.0492 1.7987 1.7186 1.7318 1.7494 2.9623 1.7987 3.0852 1.4294 2.7262 3.9853 3.4905 4.7854 2.1079 1.3395 1.5463 1.4926 5.8409 4.6206 6.0445 9.8115 10.2055 11.2311 10.8557 5.3972 5.7842 5.4451 6.0455 6.1498 6.2046 6.2245 6.2053 6.2396 6.2574 6.3471 6.4588 6.4325 6.4681 6.5204 6.7013 8.0467 0.1829 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