Gaussian 09 GINC-KIMIK2020 CBGUSER 000217372 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-580.inp" -scrdir="/scratch/" chk=000217372.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 000217372 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 14 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 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 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 (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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 3 24 25 3 4 8 14 5 15 6 16 17 7 18 19 7 20 21 22 23 9 10 11 26 12 27 13 28 13 29 30 1.4884 1.0159 1.0157 1.5562 1.5411 1.5126 1.1242 1.5515 1.1225 1.5347 1.1058 1.1066 1.534 1.1064 1.1047 1.5356 1.1063 1.1074 1.1068 1.1065 1.4052 1.4026 1.3972 1.0877 1.3976 1.089 1.398 1.088 1.3982 1.0882 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 24 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 25 4 8 14 8 14 14 2 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30 110.964 110.4847 106.9702 111.2149 112.5805 105.728 112.1015 106.8829 107.9023 112.0146 112.7437 106.459 108.4947 108.0238 108.9542 110.508 110.5054 109.6128 110.3429 110.1189 105.6441 112.0557 109.2555 110.1131 109.6966 110.0107 105.497 111.9446 109.7658 109.6782 109.7854 109.6269 105.8576 111.9354 109.6238 109.9751 109.6635 109.7271 105.7271 118.8091 122.1198 119.0687 120.4514 120.1162 119.4324 120.354 119.961 119.6697 120.1775 119.8424 119.9801 120.3135 119.7442 119.9417 119.6344 120.1878 120.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 4 4 4 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 4 4 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 15 2 5 15 1 5 15 1 5 15 1 5 15 6 16 17 6 16 17 6 16 17 9 10 9 10 9 10 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30 -59.5784 63.1398 -177.4477 -178.0549 -55.3367 64.0758 66.6301 -58.4673 -176.4375 -60.1349 174.7677 56.7975 -177.7143 57.1883 -60.7819 58.2449 -64.1775 179.7886 -174.7279 62.8497 -53.1842 -56.6959 -179.1183 64.8478 -108.0714 72.495 125.639 -53.7947 8.2145 -171.2191 -68.2208 169.9943 54.5695 56.446 -65.3389 179.2363 173.8229 52.038 -63.3868 -54.7073 -176.8864 67.209 67.8103 -54.3688 -170.2734 -175.9513 61.8696 -54.035 -54.4977 -176.4164 67.7482 67.0342 -54.8844 -170.7199 -177.346 60.7354 -55.1001 53.0396 174.9355 -69.3478 175.2075 -62.8966 52.8201 -68.906 52.9899 168.7066 -179.2511 0.8405 0.2002 -179.7083 179.2642 -2.1684 -0.1681 178.3993 -0.0097 -179.9622 179.8994 -0.0531 -0.0545 179.6552 -178.626 1.0836 -0.2141 -179.9999 179.7384 -0.0474 0.2463 -179.9678 -179.4627 0.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6021 LenP2D= 20782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.96D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00331 0.00480 0.00528 0.00726 0.01424 0.01674 0.02004 0.02044 0.02077 0.02088 0.02108 0.02115 0.02117 0.02128 0.02154 0.02229 0.03814 0.03867 0.04244 0.04489 0.04730 0.04807 0.04905 0.05171 0.05455 0.05752 0.05908 0.06853 0.07085 0.07961 0.07998 0.08116 0.08354 0.08394 0.09758 0.11867 0.12153 0.14863 0.15389 0.15593 0.15968 0.15984 0.15994 0.16001 0.16126 0.16778 0.18365 0.20908 0.21943 0.22065 0.23275 0.24357 0.26866 0.27394 0.27494 0.28531 0.29022 0.29372 0.31285 0.31529 0.32301 0.32824 0.32873 0.32938 0.32999 0.33027 0.33162 0.33357 0.33540 0.35016 0.35029 0.35059 0.35158 0.35763 0.37410 0.41742 0.41791 0.44590 0.44747 0.45578 0.45767 0.46507 0.47491 RFO step: Lambda=-2.55815749D-08. 1 2 0.00130393 0.00000088 0.00000054 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.79457 1.93750 1.93865 2.97010 2.92681 2.88966 2.10055 2.92984 2.11430 2.92241 2.09038 2.09275 2.92154 2.09627 2.09699 2.92255 2.09257 2.09950 2.09307 2.09107 2.68562 2.68468 2.66864 2.07462 2.67223 2.06919 2.67367 2.07163 2.67101 2.07183 2.07094 1.98187 1.98083 1.95380 1.93193 1.93441 1.83449 1.99775 1.87906 1.87709 1.92130 1.91706 1.95823 1.92257 1.86194 1.88170 1.93937 1.90834 1.91337 1.89004 1.93045 1.88108 1.96566 1.88766 1.90852 1.91068 1.92755 1.86037 1.93406 1.91921 1.91243 1.92260 1.91014 1.86407 1.93391 1.91681 1.90407 1.92789 1.90299 1.87707 2.08697 2.13692 2.05878 2.11722 2.07909 2.08684 2.11105 2.08797 2.08411 2.09575 2.09285 2.09457 2.10114 2.08888 2.09316 2.08243 2.10020 2.10053 -2.98930 -0.86939 1.22325 1.03639 -3.12689 -1.03425 1.15721 -0.95940 -2.99717 -1.07895 3.08762 1.04985 -3.10191 1.06466 -0.97310 0.99822 -1.08710 3.13745 -3.08373 1.11414 -0.94450 -0.99796 -3.08328 1.14127 -1.46174 1.64477 2.62149 -0.55518 0.53462 -2.64205 -1.16746 3.00188 0.98254 0.95168 -1.16216 3.10168 2.97709 0.86324 -1.15610 -1.00675 -3.13649 1.10286 1.08946 -1.04028 -3.08412 -3.13608 1.01737 -1.02647 -0.96495 -3.09963 1.13028 1.13571 -0.99898 -3.05224 -3.10429 1.04421 -1.00906 0.97658 3.10479 -1.11929 3.10434 -1.05063 1.00847 -1.13438 0.99383 3.05293 3.10540 -0.04493 -0.00267 3.13018 -3.10438 0.04870 0.00267 -3.12744 -0.00016 3.13519 -3.13298 0.00238 0.00015 -3.13774 3.13029 -0.00760 0.00304 3.13747 -3.13231 0.00212 -0.00304 -3.13747 3.13484 0.00042 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00006 0.00007 -0.00002 0.00001 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00008 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00006 -0.00008 0.00010 0.00006 -0.00015 0.00003 0.00005 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0.00010 -0.00012 0.00001 0.00005 0.00012 0.00006 -0.00019 0.00001 0.00005 -0.00004 0.00001 -0.00007 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00005 -0.00003 0.00001 -0.00007 0.00012 -0.00007 0.00006 0.00000 0.00001 -0.00003 0.00004 0.00005 -0.00001 0.00008 0.00006 0.00001 -0.00019 0.00011 -0.00014 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00021 0.00023 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00043 0.00055 0.00041 0.00074 0.00087 0.00072 0.00011 -0.00004 -0.00002 0.00029 0.00014 0.00016 0.00012 -0.00003 -0.00001 0.00018 0.00019 0.00023 0.00012 0.00013 0.00017 0.00012 0.00013 0.00017 -0.00234 -0.00219 -0.00216 -0.00201 -0.00214 -0.00198 -0.00024 -0.00024 -0.00034 -0.00006 -0.00005 -0.00016 -0.00002 -0.00001 -0.00012 -0.00016 -0.00017 -0.00025 -0.00024 -0.00024 -0.00032 -0.00023 -0.00023 -0.00031 0.00008 -0.00002 0.00016 0.00004 -0.00006 0.00013 0.00015 0.00005 0.00024 0.00001 0.00007 -0.00012 0.00004 0.00010 -0.00009 0.00007 0.00014 -0.00006 0.00017 0.00022 0.00003 0.00008 -0.00013 -0.00012 0.00002 0.00003 -0.00003 -0.00002 -0.00008 -0.00007 -0.00007 0.00001 -0.00008 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00007 0.00004 -0.00001 -0.00004 2.79476 1.93756 1.93864 2.97015 2.92687 2.88965 2.10058 2.92988 2.11427 2.92240 2.09038 2.09273 2.92150 2.09625 2.09696 2.92250 2.09254 2.09949 2.09307 2.09114 2.68555 2.68469 2.66863 2.07460 2.67221 2.06915 2.67362 2.07161 2.67096 2.07181 2.07093 1.98168 1.98075 1.95375 1.93181 1.93451 1.83459 1.99763 1.87906 1.87715 1.92142 1.91711 1.95804 1.92258 1.86199 1.88166 1.93939 1.90826 1.91341 1.89006 1.93047 1.88106 1.96568 1.88762 1.90850 1.91069 1.92748 1.86049 1.93399 1.91927 1.91242 1.92261 1.91011 1.86411 1.93397 1.91680 1.90415 1.92795 1.90300 1.87688 2.08708 2.13678 2.05881 2.11718 2.07912 2.08686 2.11103 2.08776 2.08434 2.09577 2.09284 2.09455 2.10114 2.08889 2.09315 2.08244 2.10018 2.10055 -2.98886 -0.86884 1.22367 1.03713 -3.12603 -1.03352 1.15732 -0.95944 -2.99719 -1.07866 3.08776 1.05001 -3.10179 1.06463 -0.97312 0.99840 -1.08691 3.13768 -3.08361 1.11427 -0.94433 -0.99784 -3.08314 1.14144 -1.46408 1.64258 2.61933 -0.55719 0.53249 -2.64404 -1.16771 3.00164 0.98219 0.95162 -1.16222 3.10152 2.97707 0.86323 -1.15622 -1.00691 -3.13666 1.10261 1.08922 -1.04052 -3.08444 -3.13631 1.01713 -1.02678 -0.96487 -3.09966 1.13045 1.13575 -0.99904 -3.05212 -3.10414 1.04426 -1.00882 0.97659 3.10486 -1.11942 3.10438 -1.05053 1.00838 -1.13431 0.99397 3.05288 3.10557 -0.04471 -0.00264 3.13027 -3.10451 0.04858 0.00269 -3.12741 -0.00019 3.13518 -3.13306 0.00231 0.00008 -3.13773 3.13020 -0.00761 0.00302 3.13748 -3.13234 0.00212 -0.00297 -3.13743 3.13484 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.005548 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.385497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 3 24 25 3 4 8 14 5 15 6 16 17 7 18 19 7 20 21 22 23 9 10 11 26 12 27 13 28 13 29 30 1.4788 1.0253 1.0259 1.5717 1.5488 1.5291 1.1116 1.5504 1.1188 1.5465 1.1062 1.1074 1.546 1.1093 1.1097 1.5465 1.1073 1.111 1.1076 1.1065 1.4212 1.4207 1.4122 1.0978 1.4141 1.095 1.4148 1.0963 1.4134 1.0964 1.0959 -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 3 3 24 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 25 4 8 14 8 14 14 2 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 12 30 30 113.5527 113.4933 111.9444 110.6917 110.8334 105.1085 114.4627 107.662 107.5496 110.0824 109.8393 112.1983 110.1552 106.6814 107.8137 111.118 109.3397 109.6282 108.2913 110.6069 107.7777 112.6238 108.1552 109.3503 109.4737 110.4407 106.5915 110.8137 109.9627 109.5739 110.1568 109.4431 106.8036 110.8051 109.8249 109.0952 110.4601 109.0336 107.5482 119.5748 122.4368 117.9592 121.3075 119.1232 119.5674 120.9542 119.6317 119.4108 120.0778 119.9114 120.0098 120.3864 119.6842 119.9291 119.3145 120.3324 120.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 25 25 25 4 4 4 8 8 8 14 14 14 3 3 3 8 8 8 14 14 14 3 3 4 4 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 15 2 5 15 1 5 15 1 5 15 1 5 15 6 16 17 6 16 17 6 16 17 9 10 9 10 9 10 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 -171.274 -49.8126 70.0873 59.3807 -179.1579 -59.258 66.3033 -54.9696 -171.725 -61.8194 176.9077 60.1523 -177.7264 61.0007 -55.7547 57.1937 -62.2863 179.7626 -176.6848 63.8352 -54.1159 -57.1788 -176.6588 65.3901 -83.7516 94.2383 150.2005 -31.8095 30.6316 -151.3785 -66.8907 171.995 56.2952 54.5272 -66.5871 177.713 170.5745 49.4602 -66.2396 -57.6825 -179.7078 63.1892 62.4215 -59.6038 -176.7069 -179.684 58.2907 -58.8124 -55.2873 -177.5959 64.7605 65.0714 -57.2372 -174.8807 -177.8628 59.8287 -57.8149 55.9539 177.8914 -64.1308 177.8656 -60.1969 57.7809 -64.9952 56.9423 174.9201 177.9263 -2.5744 -0.1531 179.3462 -177.8676 2.7903 0.1532 -179.1889 -0.0093 179.6334 -179.5065 0.1362 0.0087 -179.7792 179.3522 -0.4356 0.1741 179.7637 -179.4683 0.1213 -0.174 -179.7635 179.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.524636 0.000000 1.488439 1.556217 0.000000 3.087722 1.541102 2.555881 0.000000 2.531453 2.522068 1.551510 2.968068 0.000000 3.692578 2.527308 2.992561 1.534651 2.543890 0.000000 3.124697 2.958170 2.558901 2.544529 1.534047 1.535607 0.000000 3.032866 1.512625 2.552960 2.533215 3.888608 3.879863 4.401437 0.000000 4.237448 2.512227 3.528145 3.643426 4.768958 4.863992 5.455208 1.405223 0.000000 3.064512 2.551784 3.256619 3.082490 4.678720 4.552747 5.016834 1.402645 2.420194 0.000000 5.178756 3.805071 4.728941 4.805367 6.078643 6.142686 6.760992 2.432489 1.397219 2.794913 0.000000 4.272839 3.830440 4.529384 4.395364 6.007676 5.899360 6.412642 2.429432 2.791757 1.397640 2.417126 0.000000 5.198134 4.324291 5.142824 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0.10817 -0.37333 -0.28002 -0.27241 0.34738 -0.21681 1.16187 0.69550 -1.10514 -1.67800 -0.06156 0.56936 -1.00357 1.91059 -0.92587 2.63947 0.85234 -0.56085 0.14503 0.51546 1.62169 -1.44996 -0.09033 0.07618 -0.08779 -0.03754 0.01079 0.05799 -0.01128 0.00400 0.00698 0.01467 -0.09211 -0.02983 -0.00784 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15939 0.83097 0.84298 0.79761 1.19400 0.94906 0.91794 0.52693 0.12800 0.19986 1.17429 0.81397 0.71886 0.63935 0.87597 0.86308 0.89699 0.00412 0.03887 0.18505 1.17441 0.81411 0.72675 0.59649 0.87868 0.91099 0.77563 0.06856 0.21428 0.01655 1.17427 0.81419 0.72213 0.62869 0.87468 0.88014 0.91183 0.08749 0.14547 0.23421 1.17430 0.81416 0.72400 0.62440 0.87020 0.87919 0.91125 0.08377 0.11878 0.23849 1.17428 0.81423 0.72253 0.61795 0.86746 0.89664 0.89952 0.07939 0.15708 0.18240 1.17428 0.81427 0.72311 0.60908 0.90032 0.86278 0.90094 0.16756 0.06131 0.18491 1.17438 0.81385 0.75635 0.39181 0.91011 0.78601 0.89970 -0.15272 0.12370 -0.24283 1.17436 0.81399 0.75243 0.53941 0.92787 0.79562 0.90640 0.09849 0.25182 0.22492 1.17435 0.81396 0.75562 0.52266 0.93510 0.78757 0.90732 0.04798 0.23391 0.15142 1.17438 0.81411 0.75469 0.50713 0.93002 0.78910 0.90452 0.04687 0.22015 0.08903 1.17438 0.81408 0.75381 0.52187 0.92789 0.78738 0.90945 0.00913 0.22825 0.14748 1.17438 0.81414 0.75440 0.52136 0.94059 0.78958 0.89347 0.14264 0.20450 0.01861 0.51181 0.29872 0.51378 0.25329 0.51761 0.28668 0.51418 0.25821 0.51457 0.28892 0.51656 0.27823 0.51589 0.27981 0.51460 0.28397 0.51515 0.27751 0.51577 0.29657 0.51241 0.24140 0.51115 0.22576 0.52190 0.24467 0.51891 0.25831 0.52089 0.25543 0.52071 0.25592 0.52066 0.25167 -2.3094 -0.0669 -0.1148 2.3132 -73.5573 -80.0144 -75.1594 -1.0029 -2.7292 -3.1718 2.6864 -3.7707 1.0843 -1.0029 -2.7292 -3.1718 45.5149 3.9626 0.0307 -2.1693 4.3923 6.5299 4.8222 0.6453 2.2281 -10.3119 -2653.5958 -457.2280 -485.4197 -1.2604 2.5976 -7.3576 -5.1937 -14.1816 -28.9703 -558.2112 -512.3754 -152.8060 -20.4646 -8.6058 -10.1957 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500673 0.000000 1.478825 1.571707 0.000000 3.051331 1.548800 2.566959 0.000000 2.479301 2.559935 1.550404 2.972544 0.000000 3.660583 2.552701 3.004529 1.546475 2.545677 0.000000 3.069186 2.997982 2.576434 2.546190 1.546012 1.546549 0.000000 2.996440 1.529144 2.553051 2.588151 3.916155 3.940916 4.442442 0.000000 3.967850 2.550131 3.327447 3.845425 4.676962 5.048604 5.490401 1.421167 0.000000 3.313336 2.585928 3.461075 3.025191 4.831307 4.541016 5.089315 1.420673 2.435411 0.000000 4.937568 3.859788 4.571945 5.015817 6.005776 6.340487 6.805854 2.469761 1.412183 2.821468 0.000000 4.426694 3.882568 4.669675 4.416456 6.127000 5.943400 6.486094 2.466691 2.814639 1.414083 2.440859 0.000000 5.134390 4.388068 5.132768 5.252982 6.633591 6.724787 7.238054 2.859768 2.449235 2.453457 1.414843 1.413437 0.000000 3.416510 1.111561 2.148617 2.163102 2.737642 2.741524 3.301722 2.144504 2.641905 3.418975 4.035934 4.582838 4.835939 0.000000 2.165400 2.175226 1.118838 3.503644 2.171841 3.960760 3.515309 2.757549 3.033592 3.845682 4.222692 4.839691 5.001572 2.401988 0.000000 2.719255 2.181095 2.815520 1.106183 3.342204 2.165413 2.785000 2.870476 4.269487 2.834353 5.279834 4.201507 5.258486 3.080872 3.844564 0.000000 4.040824 2.185752 3.528244 1.107434 3.987766 2.196251 3.512883 2.801141 3.949912 3.090065 4.993502 4.342997 5.161261 2.527548 4.336015 1.788326 0.000000 3.420553 2.827367 2.169350 3.390014 1.109297 2.825988 2.182695 4.203303 4.720928 5.330633 6.104732 6.588702 6.924282 2.544214 2.407542 4.034579 4.233423 0.000000 2.696504 3.522805 2.185237 3.979044 1.109680 3.512882 2.195411 4.728841 5.409275 5.570670 6.666117 6.798121 7.281388 3.753453 2.537992 4.165757 5.035453 1.779024 0.000000 4.435437 3.513000 4.013000 2.187944 3.508357 1.107342 2.190498 4.764095 5.954711 5.135594 7.178377 6.513604 7.424256 3.758012 5.021783 2.498162 2.525788 3.836277 4.358627 0.000000 4.389047 2.820094 3.407130 2.185670 2.825754 1.111007 2.184043 4.226913 5.103468 5.057689 6.447065 6.410948 7.014929 2.547317 4.150446 3.086794 2.524961 2.652776 3.839878 1.780973 0.000000 4.063997 3.998528 3.529030 3.511568 2.185964 2.194576 1.107608 5.486437 6.461482 6.183869 7.811716 7.583626 8.308422 4.112041 4.336127 3.801360 4.363161 2.500168 2.531841 2.538855 2.508920 0.000000 2.770110 3.405792 2.852607 2.810836 2.175750 2.175421 1.106546 4.656308 5.837286 5.024820 7.047365 6.389236 7.289311 3.994777 3.881111 2.593938 3.817294 3.090969 2.507158 2.500965 3.092051 1.786142 0.000000 1.025283 3.420697 2.109470 3.925860 2.659330 4.263290 3.324810 3.974785 4.822439 4.283049 5.751491 5.305769 5.965485 4.226190 2.575860 3.559680 4.967914 3.653827 2.437461 4.993147 4.992893 4.150034 2.900761 0.000000 1.025890 2.746280 2.109253 3.430725 3.403422 4.362132 4.004611 2.673946 3.566340 2.713668 4.298905 3.619706 4.325606 3.726860 2.510041 3.010079 4.252948 4.239896 3.655158 5.108338 5.073460 5.040189 3.687247 1.699943 0.000000 4.314799 2.735925 3.353103 4.156011 4.487395 5.098248 5.464965 2.177992 1.097842 3.431284 2.174753 3.912439 3.440985 2.413187 2.830613 4.774028 4.316512 4.290593 5.200392 6.089379 4.949743 6.323461 5.985652 5.073954 4.115395 0.000000 3.190605 2.803309 3.594980 2.698374 4.779935 4.171477 4.733460 2.180715 3.432075 1.094971 3.916332 2.172398 3.440040 3.777508 4.246066 2.160764 2.807755 5.425228 5.505499 4.580294 4.874490 5.818480 4.494215 4.130480 2.725474 4.341915 0.000000 5.820777 4.726787 5.351432 5.968366 6.727608 7.213280 7.647746 3.458386 2.177157 3.917689 1.096259 3.436528 2.180610 4.723416 4.825451 6.312607 5.928531 6.703333 7.341781 8.094271 7.209526 8.607767 7.962753 6.565668 5.206747 2.500575 5.012543 0.000000 5.035752 4.760453 5.499544 5.056311 6.919605 6.584800 7.136341 3.454919 3.910975 2.176504 3.436314 1.096364 2.178562 5.541761 5.765108 4.653325 4.934449 7.475052 7.554024 7.023377 7.153053 8.237111 6.903981 5.858694 4.186583 5.008768 2.494739 4.345640 0.000000 6.113504 5.483910 6.187954 6.318902 7.703141 7.805698 8.321209 3.955657 3.443976 3.447493 2.183768 2.182707 1.095895 5.909232 6.003378 6.278558 6.177294 7.993401 8.314021 8.477415 8.095994 9.396164 8.338419 6.894120 5.243344 4.347318 4.344747 2.516584 2.514211 0.000000 1.8176931 0.4558704 0.4407066 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= 162 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6013 LenP2D= 20745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.98D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.215047325828 -521.297131373840 -0.082084048012 -521.488837313035 -0.191705939195 -521.491214873896 -0.002377560861 -521.495932523885 -0.004717649990 -521.496450670842 -0.000518146957 -521.496470456331 -0.000019785489 -521.496472598693 -0.000002142362 -521.496475215672 -0.000002616979 -521.496475438358 -0.000000222686 -521.496475489697 -0.000000051338 -521.496475686434 -0.000000196737 -521.496475689246 -0.000000002812 -521.496475689467 -0.000000000221 -521.496475689479 -0.000000000012 -521.496475689481 -0.000000000003 -521.496475689 16 5.190744204186e+02 -2.800383473913e+03 9.651011726301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08580093e-01 -2.63067700e-02 -4.51574196e-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 7 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 0.002962212 -0.000413692 -0.007492417 0.002322862 0.003540534 -0.004640872 0.000955176 0.011032394 -0.001073647 -0.000207159 -0.003561936 -0.002666324 -0.001362459 0.005862971 -0.002084425 -0.004356462 -0.007965949 -0.000670050 -0.007706048 -0.000859628 -0.000815473 -0.009628832 0.002567832 -0.008140837 -0.000117338 0.001131707 -0.001812958 -0.003146188 -0.003895355 0.006896043 0.007182962 0.003884306 -0.007174486 0.002070005 -0.003541564 0.008056762 0.009687323 0.000190360 0.001078856 0.000956681 -0.001707985 0.008113463 -0.003219206 -0.007908937 0.001676748 -0.000529110 -0.000837303 0.001919806 0.000706253 0.000575590 -0.000044691 0.000435145 -0.000766606 -0.003165808 -0.000314762 0.001971742 0.002724236 -0.001006150 -0.001100868 0.000078712 0.001088090 0.001735604 -0.001287799 -0.000670692 0.000161351 0.000386359 0.000592843 -0.000695091 0.002261888 -0.002019914 -0.012548405 0.003179278 -0.002014595 0.012294034 0.006742093 -0.003516949 0.001830057 -0.005200223 -0.001335324 -0.000656994 0.001804098 0.003798892 0.001787802 -0.004039019 0.002192747 -0.001972619 0.004630665 0.006199997 -0.000133349 0.000760021 0.012548405 0.004322496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.505824520477 -521.505846304146 -0.000021783670 -521.505846344850 -0.000000040704 -521.505846385194 -0.000000040344 -521.505846391264 -0.000000006069 -521.505846392070 -0.000000000807 -521.505846392091 -0.000000000020 -521.505846392083 0.000000000008 -521.505846392 8 5.186239464903e+02 -2.790196573078e+03 9.602967408006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -13.962743 -9.921828 -9.907129 -9.902175 -9.901605 -9.900825 -9.898649 -9.897006 -9.896858 -9.885924 -9.880778 -9.878595 -9.877423 -0.801369 -0.769419 -0.725968 -0.690163 -0.668665 -0.649495 -0.634401 -0.554736 -0.543656 -0.527652 -0.512464 -0.478934 -0.454459 -0.433782 -0.417519 -0.407897 -0.393241 -0.387211 -0.379031 -0.368579 -0.362084 -0.339338 -0.333863 -0.327016 -0.312847 -0.306718 -0.300055 -0.297630 -0.281460 -0.267161 -0.255812 -0.252513 -0.221004 -0.212300 -0.168500 -0.033831 -0.031504 0.075435 0.091988 0.094904 0.102802 0.113299 0.118557 0.123593 0.129335 0.133241 0.137581 0.141608 0.146966 0.164160 0.169201 0.173749 0.179295 0.189595 0.197343 0.202138 0.204609 0.213546 0.219776 0.225881 0.229383 0.236780 0.238898 0.244828 0.264967 0.276346 0.285417 0.290921 0.300807 0.317958 0.322371 0.336298 0.342351 0.353573 0.358131 0.364159 0.372531 0.376155 0.380678 0.397685 0.401865 0.407190 0.420299 0.425390 0.431741 0.439571 0.445969 0.451895 0.461214 0.481699 0.489807 0.503112 0.512727 0.531313 0.539786 0.564474 0.577051 0.602837 0.615343 0.628189 0.638386 0.662185 0.696953 0.719757 0.737309 0.757714 0.793387 0.816128 0.855642 0.879150 0.910168 0.929354 0.935219 0.959908 0.978241 0.990344 1.009325 1.021740 1.043065 1.067010 1.082651 1.106232 1.119035 1.124511 1.141905 1.144668 1.167017 1.187570 1.198015 1.200696 1.252863 1.302361 1.355130 1.373372 1.416881 1.469974 1.490237 1.537510 22.339221 22.508362 22.560920 22.570808 22.611307 22.631874 22.667310 22.681916 22.689642 22.698637 22.733985 22.788327 31.502604 22.049241 15.960486 15.954919 15.955825 15.955598 15.956316 15.954706 15.956953 15.954533 15.957566 15.958263 15.958356 15.957382 1.627987 1.522197 1.461809 1.482967 1.591188 1.476070 1.553335 1.432800 1.404290 1.452235 1.402408 1.224261 1.001497 1.191163 1.025386 1.276645 1.265562 1.250178 1.138606 1.167170 1.162011 1.229701 1.099199 1.176160 1.308333 1.144899 1.317925 1.314264 1.226828 1.132447 1.347067 1.399508 1.137588 1.221851 1.616295 1.369372 1.431601 1.220116 1.117982 1.405696 1.176883 1.136433 1.111352 1.172158 1.155196 1.149949 1.243094 1.188237 1.216419 1.098634 1.188716 1.244140 1.431317 1.402583 1.287976 1.400030 1.538819 1.182213 1.344874 1.223209 1.160545 1.085169 1.378775 1.258259 1.394209 1.243148 1.342267 1.363888 1.302978 1.519381 1.586869 1.394096 1.428264 1.710435 1.606330 1.516501 1.867443 1.779350 1.553297 1.568656 1.786698 1.901411 1.664759 1.991601 2.071041 2.204391 2.184012 2.330165 2.226715 2.059641 2.057026 2.317955 2.262494 1.919470 2.085714 2.163455 2.200995 2.167457 2.002425 3.047260 2.065413 2.065039 2.184376 2.059783 2.161899 1.995009 2.442962 2.280282 2.274789 2.936802 2.930602 2.958286 2.884289 3.089775 3.105524 2.987417 3.027001 2.996189 2.987013 2.907057 3.050047 2.833312 2.628078 2.662715 2.763138 2.618611 2.854315 2.755434 2.706286 2.721406 2.697860 2.716613 2.836495 2.676283 3.033784 3.097644 3.118864 3.058102 57.409260 57.417859 57.407166 57.410953 57.410372 57.405122 57.395657 57.367417 57.396238 57.390290 57.393059 57.381931 80.073542 5.186239464903D+02 PT3766.900S Wed Dec 6 16:15:26 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 N 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 -0.546745 -0.210558 -0.176448 -0.473110 -0.438542 -0.411468 -0.398565 0.539659 -0.485325 -0.329886 -0.230005 -0.273720 -0.253665 0.189468 0.232934 0.195713 0.227602 0.196508 0.205216 0.204296 0.201426 0.207346 0.187657 0.246185 0.263090 0.233429 0.222783 0.223680 0.223372 0.227672 0.00000 -9.90083 -9.89865 -9.89701 -9.89686 -9.88592 -9.88078 -9.87860 -9.87742 -0.80137 -0.76942 -0.72597 -0.69016 -0.66866 -0.64950 -0.63440 -0.55474 -0.54366 -0.52765 -0.51246 -0.47893 -0.45446 -0.43378 -0.41752 -0.40790 -0.39324 -0.38721 -0.37903 -0.36858 -0.36208 -0.33934 -0.33386 -0.32702 -0.31285 -0.30672 -0.30005 -0.29763 -0.28146 -0.26716 -0.25581 -0.25251 -0.22100 -0.21230 -0.16850 -0.03383 -0.03150 0.07543 0.09199 0.09490 0.10280 0.11330 0.11856 0.12359 0.12933 0.13324 0.13758 0.14161 0.14697 0.16416 0.16920 0.17375 0.17930 0.18960 0.19734 0.20214 0.20461 0.21355 0.21978 0.22588 0.22938 0.23678 0.23890 0.24483 0.26497 0.27635 0.28542 0.29092 0.30081 0.31796 0.32237 0.33630 0.34235 0.35357 0.35813 0.36416 0.37253 0.37616 0.38068 0.39768 0.40186 0.40719 0.42030 0.42539 0.43174 0.43957 0.44597 0.45190 0.46121 0.48170 0.48981 0.50311 0.51273 0.53131 0.53979 0.56447 0.57705 0.60284 0.61534 0.62819 0.63839 0.66219 0.69695 0.71976 0.73731 0.75771 0.79339 0.81613 0.85564 0.87915 0.91017 0.92935 0.93522 0.95991 0.97824 0.99034 1.00932 1.02174 1.04306 1.06701 1.08265 1.10623 1.11903 1.12451 1.14191 1.14467 1.16702 1.18757 1.19802 1.20070 1.25286 1.30236 1.35513 1.37337 1.41688 1.46997 1.49024 1.53751 22.33922 22.50836 22.56092 22.57081 22.61131 22.63187 22.66731 22.68192 22.68964 22.69864 22.73399 22.78833 31.50260 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 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15930 0.83116 0.82643 0.81253 0.98938 1.17057 0.91808 0.22385 0.50620 0.19898 1.17431 0.81398 0.72004 0.64515 0.85870 0.86625 0.90071 -0.00014 0.01939 0.18788 1.17442 0.81410 0.72726 0.60776 0.88559 0.89550 0.77936 0.07710 0.15501 -0.01507 1.17427 0.81421 0.72074 0.65069 0.86644 0.87260 0.92395 0.08655 0.14612 0.17564 1.17431 0.81418 0.72390 0.63866 0.85955 0.88533 0.90835 0.06957 0.13318 0.24588 1.17431 0.81422 0.72224 0.63099 0.86324 0.89286 0.89541 0.08463 0.14867 0.18274 1.17429 0.81428 0.72316 0.62096 0.89295 0.84913 0.91387 0.14815 0.05184 0.18442 1.17442 0.81387 0.75332 0.43553 0.90552 0.82016 0.84728 -0.13761 -0.00090 -0.08034 1.17439 0.81403 0.75113 0.55613 0.91598 0.82885 0.86705 0.08293 0.22062 0.22599 1.17438 0.81400 0.74973 0.56115 0.92125 0.83679 0.85868 0.06586 0.21977 0.19957 1.17442 0.81413 0.75482 0.52472 0.91850 0.82731 0.85708 0.05171 0.18787 0.12285 1.17442 0.81411 0.75367 0.53318 0.91431 0.82652 0.86274 0.01629 0.17744 0.17964 1.17442 0.81417 0.75420 0.53560 0.93081 0.82231 0.85072 0.14233 0.13582 0.08552 0.51511 0.29184 0.51894 0.27325 0.51247 0.28056 0.51443 0.28409 0.51362 0.29112 0.51464 0.28823 0.51525 0.28736 0.51398 0.29812 0.51528 0.29611 0.51195 0.27258 0.50350 0.23217 0.50055 0.20889 0.51667 0.25256 0.51656 0.23987 0.51649 0.26129 0.51649 0.26087 0.51612 0.25758 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 N 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 -0.636480 -0.186279 -0.101041 -0.431196 -0.452899 -0.409318 -0.373052 0.468738 -0.437095 -0.401179 -0.233423 -0.252317 -0.245895 0.193045 0.207804 0.206964 0.201480 0.195268 0.197130 0.197383 0.187897 0.188605 0.215467 0.264334 0.290564 0.230761 0.243573 0.222222 0.222637 0.226298 0.00000 -4.20179400e-02 4.41160450e-01 1.54816798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1068 1.1213 0.0394 1.1271 -75.8203 -77.9774 -76.7080 -0.8030 1.6458 -1.5361 1.0149 -1.1422 0.1272 -0.8030 1.6458 -1.5361 59.2639 6.1756 0.0608 5.6049 10.7113 3.6600 12.9867 8.2950 4.5203 -13.1863 -2698.5569 -554.6968 -415.1314 -20.5673 -23.9644 -37.0377 6.1541 -37.3461 7.1008 -561.8870 -535.9169 -142.8680 -20.9089 -27.5771 -24.4673 0 -521.5058464 5.304E-9 1.574E-5 0.7545764,-0.8491687,0.0945923,-0.5970463,1.2236457,-1.1420521 C01 [X(C12H17N1)] -0.0420179 0.4411605 0.0154817 @ 0.000034290 -0.000007701 0.000055203 0.000018478 0.000002409 -0.000014262 -0.000013644 -0.000021156 -0.000044670 0.000004632 -0.000005053 0.000004249 -0.000030928 0.000009671 -0.000014835 -0.000011583 -0.000018044 0.000005033 0.000036040 -0.000004337 -0.000034775 0.000015693 0.000018194 0.000011726 -0.000002296 -0.000004370 -0.000007731 0.000005303 -0.000011536 0.000026836 -0.000009404 0.000000613 0.000003030 0.000021761 0.000035829 -0.000017852 -0.000017298 0.000004564 0.000004403 -0.000000192 -0.000009632 -0.000018167 -0.000013458 -0.000000839 0.000011624 0.000008339 0.000006552 0.000004406 0.000001206 -0.000002339 0.000008357 0.000001921 -0.000016982 0.000000055 -0.000001224 -0.000025782 0.000002165 0.000009823 -0.000001815 0.000004613 0.000002503 -0.000007064 0.000007880 0.000000383 -0.000012298 0.000014139 -0.000015396 -0.000016831 0.000019502 -0.000020574 0.000017554 0.000000799 -0.000006592 0.000001633 -0.000006393 -0.000003826 -0.000000351 0.000004726 -0.000004905 0.000025085 -0.000021829 -0.000007818 0.000005762 0.000001277 0.000003487 0.000018564 -0.000004423 -0.000004721 0.000019700 -0.000005085 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000217372 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15567.inp" -scrdir="/scratch/" chk=000217372-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 000217372 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 14 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 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 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 (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| 0.000180 0.000053 0.039207 0.013217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.474742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.7700820658 164 380 164 48 48 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 30 30 30 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500673 0.000000 1.478826 1.571706 0.000000 3.051331 1.548800 2.566959 0.000000 2.479301 2.559935 1.550404 2.972544 0.000000 3.660583 2.552701 3.004529 1.546474 2.545678 0.000000 3.069186 2.997981 2.576434 2.546189 1.546011 1.546549 0.000000 2.996441 1.529145 2.553050 2.588151 3.916155 3.940916 4.442442 0.000000 3.967850 2.550131 3.327446 3.845425 4.676961 5.048603 5.490400 1.421166 0.000000 3.313336 2.585929 3.461075 3.025191 4.831307 4.541016 5.089315 1.420673 2.435411 0.000000 4.937567 3.859787 4.571944 5.015816 6.005775 6.340487 6.805853 2.469760 1.412182 2.821468 0.000000 4.426694 3.882567 4.669674 4.416456 6.127000 5.943400 6.486094 2.466690 2.814638 1.414082 2.440858 0.000000 5.134390 4.388068 5.132767 5.252982 6.633590 6.724786 7.238053 2.859767 2.449235 2.453456 1.414843 1.413436 0.000000 3.416510 1.111561 2.148616 2.163102 2.737642 2.741524 3.301721 2.144504 2.641905 3.418975 4.035933 4.582838 4.835938 0.000000 2.165400 2.175225 1.118838 3.503644 2.171840 3.960760 3.515308 2.757550 3.033593 3.845683 4.222692 4.839691 5.001572 2.401988 0.000000 2.719255 2.181095 2.815520 1.106183 3.342204 2.165413 2.784999 2.870477 4.269486 2.834354 5.279834 4.201507 5.258486 3.080872 3.844563 0.000000 4.040824 2.185752 3.528243 1.107433 3.987765 2.196250 3.512883 2.801141 3.949912 3.090066 4.993502 4.342997 5.161261 2.527547 4.336015 1.788326 0.000000 3.420553 2.827366 2.169350 3.390014 1.109297 2.825988 2.182695 4.203303 4.720928 5.330633 6.104731 6.588701 6.924282 2.544214 2.407541 4.034578 4.233422 0.000000 2.696504 3.522805 2.185238 3.979044 1.109680 3.512882 2.195411 4.728842 5.409275 5.570671 6.666117 6.798121 7.281388 3.753453 2.537992 4.165757 5.035453 1.779024 0.000000 4.435437 3.513000 4.013000 2.187944 3.508357 1.107342 2.190499 4.764096 5.954711 5.135595 7.178376 6.513604 7.424256 3.758012 5.021783 2.498162 2.525788 3.836277 4.358627 0.000000 4.389046 2.820093 3.407129 2.185670 2.825754 1.111007 2.184042 4.226913 5.103467 5.057689 6.447064 6.410947 7.014928 2.547316 4.150445 3.086793 2.524960 2.652775 3.839877 1.780973 0.000000 4.063997 3.998527 3.529030 3.511567 2.185963 2.194576 1.107608 5.486437 6.461481 6.183869 7.811715 7.583625 8.308422 4.112040 4.336126 3.801360 4.363160 2.500167 2.531840 2.538855 2.508919 0.000000 2.770110 3.405792 2.852607 2.810836 2.175750 2.175421 1.106546 4.656309 5.837286 5.024821 7.047365 6.389236 7.289311 3.994777 3.881111 2.593938 3.817293 3.090969 2.507158 2.500965 3.092050 1.786142 0.000000 1.025283 3.420697 2.109471 3.925860 2.659329 4.263290 3.324809 3.974786 4.822439 4.283049 5.751491 5.305769 5.965485 4.226190 2.575860 3.559681 4.967913 3.653826 2.437462 4.993147 4.992892 4.150034 2.900761 0.000000 1.025890 2.746280 2.109253 3.430725 3.403422 4.362132 4.004610 2.673947 3.566340 2.713668 4.298906 3.619706 4.325606 3.726860 2.510041 3.010080 4.252948 4.239896 3.655159 5.108338 5.073460 5.040188 3.687247 1.699942 0.000000 4.314799 2.735925 3.353103 4.156010 4.487394 5.098247 5.464964 2.177992 1.097842 3.431284 2.174753 3.912439 3.440985 2.413186 2.830614 4.774028 4.316512 4.290592 5.200393 6.089379 4.949742 6.323460 5.985652 5.073954 4.115395 0.000000 3.190605 2.803309 3.594980 2.698375 4.779935 4.171477 4.733460 2.180715 3.432075 1.094971 3.916331 2.172397 3.440040 3.777508 4.246066 2.160765 2.807755 5.425228 5.505499 4.580294 4.874490 5.818481 4.494216 4.130480 2.725475 4.341915 0.000000 5.820777 4.726787 5.351432 5.968366 6.727607 7.213280 7.647745 3.458386 2.177157 3.917689 1.096259 3.436528 2.180610 4.723416 4.825451 6.312607 5.928531 6.703332 7.341781 8.094271 7.209526 8.607766 7.962753 6.565668 5.206747 2.500576 5.012543 0.000000 5.035752 4.760453 5.499544 5.056311 6.919604 6.584800 7.136341 3.454919 3.910975 2.176504 3.436314 1.096365 2.178563 5.541761 5.765108 4.653325 4.934450 7.475052 7.554024 7.023377 7.153053 8.237111 6.903981 5.858694 4.186583 5.008769 2.494739 4.345641 0.000000 6.113504 5.483909 6.187953 6.318902 7.703140 7.805697 8.321209 3.955657 3.443976 3.447493 2.183768 2.182707 1.095895 5.909232 6.003378 6.278558 6.177294 7.993401 8.314021 8.477415 8.095993 9.396163 8.338419 6.894120 5.243344 4.347319 4.344747 2.516584 2.514211 0.000000 C12H17N 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:30NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8176932 0.4558705 0.4407067 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= 6328 NPrTT= 31699 LenC2= 6013 LenP2D= 20745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.98D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -521.235143272595 -521.335695600471 -0.100552327876 -521.499749219837 -0.164053619366 -521.502377019959 -0.002627800123 -521.505380474902 -0.003003454942 -521.505717817035 -0.000337342133 -521.505743288855 -0.000025471820 -521.505745350530 -0.000002061675 -521.505789931951 -0.000044581421 -521.505789971180 -0.000000039229 -521.505790077408 -0.000000106228 -521.505790164429 -0.000000087021 -521.505790167779 -0.000000003350 -521.505790167822 -0.000000000043 -521.505790167839 -0.000000000017 -521.505790167843 -0.000000000004 -521.505790168 16 5.186242462509e+02 -2.790197013158e+03 9.602968946737e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791954. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.99D-15 1.08D-09 XBig12= 2.33D+02 8.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.99D-15 1.08D-09 XBig12= 4.86D+01 1.68D+00. 90 vectors produced by pass 2 Test12= 5.99D-15 1.08D-09 XBig12= 1.65D-01 6.04D-02. 90 vectors produced by pass 3 Test12= 5.99D-15 1.08D-09 XBig12= 3.06D-05 7.68D-04. 44 vectors produced by pass 4 Test12= 5.99D-15 1.08D-09 XBig12= 5.90D-09 6.98D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.08D-09 XBig12= 2.13D-13 3.30D-08. 2 vectors produced by pass 6 Test12= 5.99D-15 1.08D-09 XBig12= 1.96D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.625 1.648 109.004 -3.388 15.489 107.723 269.336 4.755 192.207 -8.895 52.713 204.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.900S Wed Dec 6 16:21:54 2017 -13.96275 -9.92183 -9.90712 -9.90217 -9.90161 -9.90082 -9.89864 -9.89700 -9.89686 -9.88592 -9.88077 -9.87859 -9.87741 -0.80137 -0.76942 -0.72596 -0.69016 -0.66867 -0.64949 -0.63440 -0.55474 -0.54366 -0.52765 -0.51246 -0.47893 -0.45446 -0.43378 -0.41751 -0.40790 -0.39324 -0.38721 -0.37903 -0.36858 -0.36208 -0.33934 -0.33386 -0.32701 -0.31284 -0.30671 -0.30005 -0.29763 -0.28146 -0.26716 -0.25581 -0.25251 -0.22101 -0.21230 -0.16851 -0.03383 -0.03150 0.07544 0.09201 0.09491 0.10281 0.11330 0.11856 0.12359 0.12933 0.13324 0.13758 0.14160 0.14697 0.16416 0.16921 0.17375 0.17930 0.18960 0.19735 0.20214 0.20461 0.21355 0.21978 0.22588 0.22939 0.23678 0.23890 0.24483 0.26497 0.27635 0.28544 0.29094 0.30083 0.31796 0.32236 0.33629 0.34236 0.35359 0.35814 0.36416 0.37253 0.37616 0.38068 0.39775 0.40191 0.40719 0.42035 0.42538 0.43175 0.43958 0.44597 0.45190 0.46123 0.48171 0.48981 0.50312 0.51273 0.53134 0.53979 0.56449 0.57706 0.60284 0.61534 0.62819 0.63837 0.66216 0.69695 0.71975 0.73735 0.75772 0.79339 0.81613 0.85563 0.87917 0.91019 0.92936 0.93522 0.95990 0.97825 0.99035 1.00933 1.02172 1.04306 1.06704 1.08266 1.10623 1.11904 1.12451 1.14190 1.14467 1.16703 1.18758 1.19801 1.20069 1.25287 1.30237 1.35514 1.37339 1.41689 1.46999 1.49024 1.53754 22.33922 22.50837 22.56092 22.57081 22.61131 22.63188 22.66732 22.68192 22.68965 22.69864 22.73399 22.78833 31.50260 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 N 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 -0.636548 -0.186270 -0.100754 -0.431267 -0.452975 -0.409205 -0.373111 0.469050 -0.437147 -0.401471 -0.233467 -0.252283 -0.245881 0.193009 0.207757 0.206956 0.201480 0.195263 0.197107 0.197377 0.187870 0.188613 0.215469 0.264336 0.290570 0.230733 0.243639 0.222245 0.222617 0.226287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.081642 0.006739 0.107003 -0.022831 -0.060604 -0.023958 0.030972 0.469050 -0.206413 -0.157833 -0.011222 -0.029667 -0.019594 0.00000 2.91245384e-02 -4.40265467e-01 4.53437176e-02 1.70625383e+02 1.64847859e+00 1.09004192e+02 -3.38782433e+00 1.54892218e+01 1.07723418e+02 -22.7846 -17.5195 -6.0406 -0.0002 0.0003 0.0007 32.3549 80.4143 93.9129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8787 80.3889 93.5915 168.3029 208.9859 247.0915 262.2518 264.6991 308.4176 359.2593 376.9000 405.5838 460.9379 490.7896 528.2533 596.4178 617.2331 625.4992 684.8480 707.5840 750.9830 774.2449 810.8665 832.7538 855.0779 859.4899 888.0035 911.4892 923.6703 976.4512 980.4089 989.8393 993.2398 1004.2122 1012.1508 1029.1388 1060.4069 1077.2326 1089.1082 1104.0818 1130.8592 1171.0437 1189.2853 1189.7149 1201.9057 1223.7757 1237.6921 1250.1423 1289.3812 1301.4252 1321.4193 1330.0282 1337.6106 1340.9877 1350.2676 1364.5865 1371.4986 1383.1388 1437.9408 1449.1000 1458.2392 1461.9839 1474.1880 1482.7137 1588.0472 1611.0640 1631.1064 2854.3525 2957.0912 2957.4884 2964.0805 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