Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7768,-.8177,-.6542;3.3656,.0068,-1.087;2.9458,-1.8803,-.1789;-.0719,1.2153,.5987;1.6844,1.9113,-.7079;1.4916,-.3237,.1233;2.6561,-.736,-.4071;-1.6949,-.6645,.4406;-2.5935,-1.6207,1.2186;-2.7252,.0828,-.403;-.8514,.2336,1.329;-3.6696,-1.9487,.1907;1.0852,.9281,-.0288;1.214,3.2669,-.7839;-1.0263,-1.2395,-.2059;-3.0263,-1.1169,2.0888;-2.0676,-2.5056,1.5764;-3.1,.9638,.144;-2.3157,.4372,-1.353;-.1755,-.3662,1.9358;-1.498,.7891,2.0137;-3.3882,-2.829,-.3983;-4.6398,-2.1558,.6496;-.5019,2.1052,.4238;2.5514,1.6328,-1.1485;1.9302,3.8459,-1.3598;1.132,3.7344,.2007;.2501,3.349,-1.2947; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 957.6241961398 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.773e-05 Time for diagonalization 0.139 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.211 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7768,-.8177,-.6542;3.3656,.0068,-1.087;2.9458,-1.8803,-.1789;-.0719,1.2153,.5987;1.6844,1.9113,-.7079;1.4916,-.3237,.1233;2.6561,-.736,-.4071;-1.6949,-.6645,.4406;-2.5935,-1.6207,1.2186;-2.7252,.0828,-.403;-.8514,.2336,1.329;-3.6696,-1.9487,.1907;1.0852,.9281,-.0288;1.214,3.2669,-.7839;-1.0263,-1.2395,-.2059;-3.0263,-1.1169,2.0888;-2.0676,-2.5056,1.5764;-3.1,.9638,.144;-2.3157,.4372,-1.353;-.1755,-.3662,1.9358;-1.498,.7891,2.0137;-3.3882,-2.829,-.3983;-4.6398,-2.1558,.6496;-.5019,2.1052,.4238;2.5514,1.6328,-1.1485;1.9302,3.8459,-1.3598;1.132,3.7344,.2007;.2501,3.349,-1.2947; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.7768,-.8177,-.6542;3.3656,.0068,-1.087;2.9458,-1.8803,-.1789;-.0719,1.2153,.5987;1.6844,1.9113,-.7079;1.4916,-.3237,.1233;2.6561,-.736,-.4071;-1.6949,-.6645,.4406;-2.5935,-1.6207,1.2186;-2.7252,.0828,-.403;-.8514,.2336,1.329;-3.6696,-1.9487,.1907;1.0852,.9281,-.0288;1.214,3.2669,-.7839;-1.0263,-1.2395,-.2059;-3.0263,-1.1169,2.0888;-2.0676,-2.5056,1.5764;-3.1,.9638,.144;-2.3157,.4372,-1.353;-.1755,-.3662,1.9358;-1.498,.7891,2.0137;-3.3882,-2.829,-.3983;-4.6398,-2.1558,.6496;-.5019,2.1052,.4238;2.5514,1.6328,-1.1485;1.9302,3.8459,-1.3598;1.132,3.7344,.2007;.2501,3.349,-1.2947; -719.82263786 957.62419614 -1677.44683400 -2880.78838831 1203.34155431 -1436.77811834 716.95548048 2.00399907 53.999984771329 53.999984771329 107.999969542657 -66.966041496173 0 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57.8276 58.4505 58.6783 59.0084 59.2725 59.6973 60.3956 60.8617 61.4427 61.9764 62.0465 62.2232 62.4288 62.7457 63.9138 64.1841 64.5913 65.1775 66.2465 66.8849 67.1313 67.5400 67.7855 68.3498 68.5897 68.8616 69.3189 70.6421 71.1960 71.2699 71.5723 71.7922 72.1140 72.4369 72.6068 72.8795 73.4063 73.7386 73.9792 74.1849 74.6171 74.8937 75.2929 75.4554 75.6473 76.0615 76.3629 76.7734 77.2054 77.5761 77.5892 77.7423 78.3318 78.4395 78.7264 78.8543 79.1289 79.2821 79.5114 79.8231 80.3826 80.5821 80.8149 81.1789 81.3396 81.4270 81.8700 82.4564 82.9101 83.3468 83.6332 83.9365 84.1135 84.3777 84.6695 85.0063 85.3074 85.4805 85.8565 86.1757 86.4584 86.6058 87.0355 87.2621 87.5498 87.6188 87.8817 88.1166 88.2226 88.8159 88.8896 89.1036 89.1745 89.6061 89.7234 89.8895 90.2339 90.3835 90.8303 91.2404 91.6690 91.9481 92.4302 92.7325 92.9590 93.3008 93.5145 94.1266 94.2180 94.6164 94.9341 95.0419 95.4192 95.6518 96.4125 96.8517 96.9546 97.2654 97.6784 97.7713 98.1993 98.4851 98.8054 99.0565 99.4967 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134.1998 134.5207 134.8673 135.1682 135.5346 135.6006 136.1067 136.8961 137.2551 137.6047 137.9449 138.3188 138.7755 138.9922 139.7874 140.1355 140.3684 140.6584 140.9249 141.4390 141.7511 141.9009 142.1436 142.5516 143.0048 143.2978 143.3875 143.5061 143.8163 143.9845 144.3231 145.1979 145.4976 145.9264 146.2558 146.5336 146.8009 146.9400 147.3926 147.6497 148.0568 148.2831 148.5526 148.8892 149.4387 149.5668 149.9847 150.3422 150.6796 151.0279 151.5643 151.8750 152.5207 152.5940 152.8421 153.3676 153.6943 154.0608 154.4065 154.5977 154.9927 155.5115 155.7969 156.4664 156.7118 157.2744 157.9488 158.1556 158.6595 159.0550 159.2536 159.7772 159.8829 160.1693 161.1552 161.9423 162.7741 163.2767 165.9282 167.1900 167.9673 169.2095 171.5382 171.6932 172.9478 173.6615 173.8410 174.8828 175.2713 176.6073 176.8943 178.3047 178.5571 178.8659 183.6263 187.2162 187.9668 189.1518 189.4146 189.5849 190.4809 190.5388 191.0266 193.7660 197.1806 199.3131 199.9641 202.4139 203.5481 204.5934 206.2733 207.8570 632.5721 635.9009 640.2416 641.8643 642.5999 643.1685 645.8497 883.3661 884.3787 897.7486 907.6243 1201.5744 1203.1520 1207.6885 0.0000000 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.330641 -0.418939 -0.334395 -0.226310 -0.222946 -0.334271 0.458712 0.009640 -0.197716 0.030423 -0.079305 0.064151 0.413255 -0.195430 0.091311 0.064807 0.093669 0.045607 0.065305 0.113257 0.099144 0.064415 0.062672 0.147478 0.188023 0.108076 0.115231 0.104778 0 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 8.3306 8.4189 8.3344 7.2263 7.2229 7.3343 6.5413 5.9904 6.1977 5.9696 6.0793 5.9358 5.5867 6.1954 0.9087 0.9352 0.9063 0.9544 0.9347 0.8867 0.9009 0.9356 0.9373 0.8525 0.8120 0.8919 0.8848 0.8952 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9982 0.9978 0.9883 0.9659 0.9933 1.0129 0.9836 0.9747 0.9838 0.9802 0.9793 0 9 0 11 1 2 1 6 1 24 2 6 3 10 3 12 3 23 4 12 4 13 4 24 5 6 5 12 7 8 7 9 7 10 7 14 8 11 8 15 8 16 9 17 9 18 10 19 10 20 11 21 11 22 13 25 13 26 13 27 -0.010615728 -719.833253588130 -14.45303 13.13458 -1.31845 6.47133 -4.16946 2.30187 3.64986 -3.02928 0.62058 2.72434 6.92472