Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.1347,-1.4877,-1.1019;-2.4788,.767,-1.1804;.4411,-.6413,2.1781;.975,-.2538,.3751;2.5211,-.4564,-.0074;.7486,1.2705,-.018;-1.544,-1.7996,-.4764;-2.6219,-1.0312,-1.2222;3.2257,-1.6387,.396;.9707,1.7836,-1.3393;-2.7708,1.142,.5719;4.1094,-1.3484,1.5858;.4676,3.2047,-1.3805;-4.1759,.8239,1.0459;-1.5552,-1.5991,.5967;-1.7128,-2.8714,-.5969;-3.6002,-1.34,-.8458;-2.6046,-1.2895,-2.2822;2.5239,-2.4457,.6237;3.813,-1.9505,-.4682;2.0377,1.7401,-1.5704;.4325,1.1679,-2.063;-2.0169,.6552,1.1926;-2.5754,2.2131,.6479;4.8127,-.545,1.369;3.5137,-1.0667,2.4528;4.6842,-2.2388,1.8426;.6378,3.6204,-2.3737;-.6023,3.2452,-1.1803;.9837,3.8356,-.6577;-4.9233,1.3309,.437;-4.3846,-.2457,1.0114;-4.3062,1.1409,2.0817; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1588.0796548369 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 1.712e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.369 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.1347,-1.4877,-1.1019;-2.4788,.767,-1.1804;.4411,-.6413,2.1781;.975,-.2538,.3751;2.5211,-.4564,-.0074;.7486,1.2705,-.018;-1.544,-1.7996,-.4764;-2.6219,-1.0312,-1.2222;3.2257,-1.6387,.396;.9707,1.7836,-1.3393;-2.7708,1.142,.5719;4.1094,-1.3484,1.5858;.4676,3.2047,-1.3805;-4.1759,.8239,1.0459;-1.5552,-1.5991,.5967;-1.7128,-2.8714,-.5969;-3.6002,-1.34,-.8458;-2.6046,-1.2895,-2.2822;2.5239,-2.4457,.6237;3.813,-1.9505,-.4682;2.0377,1.7401,-1.5704;.4325,1.1679,-2.063;-2.0169,.6552,1.1926;-2.5754,2.2131,.6479;4.8127,-.545,1.369;3.5137,-1.0667,2.4528;4.6842,-2.2388,1.8426;.6378,3.6204,-2.3737;-.6023,3.2452,-1.1803;.9837,3.8356,-.6577;-4.9233,1.3309,.437;-4.3846,-.2457,1.0114;-4.3062,1.1409,2.0817; 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 4 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.1347,-1.4877,-1.1019;-2.4788,.767,-1.1804;.4411,-.6413,2.1781;.975,-.2538,.3751;2.5211,-.4564,-.0074;.7486,1.2705,-.018;-1.544,-1.7996,-.4764;-2.6219,-1.0312,-1.2222;3.2257,-1.6387,.396;.9707,1.7836,-1.3393;-2.7708,1.142,.5719;4.1094,-1.3484,1.5858;.4676,3.2047,-1.3805;-4.1759,.8239,1.0459;-1.5552,-1.5991,.5967;-1.7128,-2.8714,-.5969;-3.6002,-1.34,-.8458;-2.6046,-1.2895,-2.2822;2.5239,-2.4457,.6237;3.813,-1.9505,-.4682;2.0377,1.7401,-1.5704;.4325,1.1679,-2.063;-2.0169,.6552,1.1926;-2.5754,2.2131,.6479;4.8127,-.545,1.369;3.5137,-1.0667,2.4528;4.6842,-2.2388,1.8426;.6378,3.6204,-2.3737;-.6023,3.2452,-1.1803;.9837,3.8356,-.6577;-4.9233,1.3309,.437;-4.3846,-.2457,1.0114;-4.3062,1.1409,2.0817; -2002.86523033 1588.07965484 -3590.94488517 -5919.44252489 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28.0774 28.2040 28.3182 28.7741 28.9711 29.0373 29.3215 29.3707 29.7112 29.8051 30.0145 30.0590 30.4613 30.5438 30.8020 30.8698 31.0887 31.5513 31.8422 32.0284 32.0718 32.2389 32.5054 32.7308 32.9061 32.9782 33.2257 33.5502 33.6199 33.7967 34.0221 34.2489 34.3645 34.6550 34.8993 35.1139 35.3019 35.4020 35.6182 35.7166 36.1258 36.4501 36.8901 37.0946 37.4658 37.6277 37.8069 38.1739 38.7598 38.8261 39.0510 39.1674 39.3289 39.5455 39.9084 40.1571 40.3863 40.7472 40.7644 40.9269 41.0552 41.1182 41.2808 41.3875 41.5442 41.7050 41.8119 42.0116 42.1620 42.3045 42.4135 42.5525 42.6559 42.7114 42.9459 43.1486 43.4449 43.5249 43.7183 43.8101 44.1452 44.2166 44.5155 44.5269 44.8570 45.1220 45.2207 45.2411 45.5217 45.7358 45.8770 45.9874 46.0509 46.2204 46.4920 46.5676 46.8349 47.1730 47.3862 47.4420 47.6841 47.7985 48.2191 48.5145 48.6438 49.0300 49.1489 49.3967 49.7231 49.9868 50.0212 50.3870 50.6112 50.7802 51.3687 51.5762 51.8215 52.0378 52.4768 52.6736 52.8907 53.3614 53.9231 54.0416 54.5360 54.6401 54.8343 55.1425 55.4361 55.7736 56.1813 56.3706 56.6469 57.0021 57.0750 57.6436 57.6697 58.1091 58.1726 58.4659 59.1571 59.3511 59.4622 59.6886 59.7383 60.1507 60.4111 60.8693 61.2762 61.4749 61.9698 62.2506 62.5127 63.3364 63.8267 64.0475 64.3477 64.5919 65.0222 65.4795 65.9423 66.4039 66.7432 67.0078 67.7802 68.1436 68.2922 68.6120 68.9484 69.4601 69.7113 70.0036 70.3754 70.8398 71.5026 71.7156 71.9330 72.0461 72.2187 72.4485 72.5064 72.6411 72.8493 73.0608 73.1162 73.4356 73.6208 74.1323 74.3108 74.6970 75.4524 75.5864 76.1161 76.2979 76.4317 76.6643 77.1018 77.6326 77.8888 78.7513 78.8814 78.9055 79.0378 79.1565 80.3737 80.4166 80.4926 80.8501 81.0681 81.2154 81.3356 81.5266 81.7400 81.8812 82.1529 82.5736 82.8450 83.1796 83.5561 83.7670 84.0181 84.3078 84.5518 84.6493 84.9188 85.2539 85.5755 85.6942 85.7179 85.9587 86.1798 86.2871 86.3898 86.7555 86.8548 87.0130 87.2273 87.6212 87.6683 87.8838 88.0464 88.2283 88.3771 88.5253 88.7202 89.0669 89.3517 89.4237 89.6690 89.8199 90.1675 90.1872 90.2936 90.3646 90.7037 91.2250 91.6793 92.0113 92.5099 92.6330 93.4176 93.5892 93.6324 94.0577 94.1685 94.5865 94.8736 95.0925 95.6020 96.7444 97.0112 97.2756 97.3396 97.7164 98.1012 98.2832 98.4407 98.8741 99.3411 99.5140 99.6049 100.0110 100.2007 100.3248 100.4924 100.6561 101.1594 101.2277 101.5253 101.6589 101.8648 101.9979 102.1509 102.3356 102.6884 102.8266 103.1996 103.5170 103.9122 104.1002 104.4341 104.6290 105.0245 105.2513 105.5895 105.6565 105.8626 106.0668 106.6625 107.1555 107.2167 107.5717 107.7776 108.1720 108.2028 108.3275 108.6147 108.9913 109.5690 109.8346 110.0634 110.1835 110.5198 110.6905 110.9110 110.9740 111.3435 111.5154 111.7524 111.7562 112.2227 112.4543 112.7077 112.8574 113.0705 113.2549 113.5350 113.6865 113.8337 114.0587 114.2345 114.4490 114.5242 114.7528 114.8308 115.0603 115.2954 115.5351 116.0007 117.0172 117.3269 117.8763 117.9306 118.2253 118.6744 118.9452 118.9921 119.3125 119.4711 119.9804 120.2726 120.5987 120.8440 121.1745 121.2820 121.3301 121.9377 122.2448 122.4158 122.7247 123.3132 123.4004 123.6104 124.1133 125.8566 126.3019 126.9298 126.9929 127.3254 127.8073 128.2626 128.4089 128.7022 129.2007 129.6894 130.2538 130.7673 130.8542 130.9436 131.6308 132.7827 133.0463 133.3195 133.8598 134.3387 134.5570 134.7069 134.7174 134.8064 134.9050 135.2014 135.6777 136.0321 136.3667 136.8093 137.1980 137.3308 138.0772 138.5479 139.0158 139.6410 141.3678 142.1177 142.7433 143.1605 143.3188 143.5904 143.7519 144.0591 144.3363 144.8193 144.9851 145.7860 147.1318 147.3604 147.6561 147.8460 147.9384 147.9538 148.1568 148.2983 148.3593 148.7268 148.9000 149.1179 149.6809 150.1014 150.2246 150.2888 150.4764 150.5500 150.6904 150.9404 151.2092 151.6166 151.7731 151.9584 153.1141 153.2257 153.4518 153.7245 154.5001 155.0877 155.6265 155.9971 156.3395 156.3985 156.5622 156.7526 157.6719 157.8207 158.1008 158.4920 158.9025 160.6441 162.0875 162.7738 164.1473 167.0076 167.3330 168.1610 168.8743 170.3977 174.1350 179.5773 182.3834 184.0819 184.5677 186.1324 187.2463 187.7992 188.2670 188.9375 189.2835 189.5419 190.0182 190.1589 190.8387 190.9315 191.1971 191.6388 192.2813 193.3602 193.5415 195.4322 196.4198 198.3849 199.9798 200.1847 203.0611 211.4422 219.6539 231.3456 246.7941 248.0589 248.9031 250.7393 255.3927 256.7475 259.7833 261.2478 262.8379 432.8750 524.9347 531.1203 541.7240 632.0074 634.1883 636.4490 636.8456 637.1433 645.7150 646.3395 646.4803 1202.4625 1205.3043 -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 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.170430 -0.126212 -0.390312 0.639145 -0.344369 -0.291337 -0.107200 -0.166265 0.015803 -0.031499 -0.104162 -0.219896 -0.214390 -0.242965 0.107357 0.117556 0.102909 0.111301 0.081606 0.095516 0.116515 0.099786 0.085733 0.097149 0.082547 0.086541 0.077559 0.076714 0.075360 0.090596 0.088232 0.070153 0.090958 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 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 16.1704 16.1262 16.3903 14.3609 8.3444 8.2913 6.1072 6.1663 5.9842 6.0315 6.1042 6.2199 6.2144 6.2430 0.8926 0.8824 0.8971 0.8887 0.9184 0.9045 0.8835 0.9002 0.9143 0.9029 0.9175 0.9135 0.9224 0.9233 0.9246 0.9094 0.9118 0.9298 0.9090 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1704 -0.1262 -0.3903 0.6391 -0.3444 -0.2913 -0.1072 -0.1663 0.0158 -0.0315 -0.1042 -0.2199 -0.2144 -0.2430 0.1074 0.1176 0.1029 0.1113 0.0816 0.0955 0.1165 0.0998 0.0857 0.0971 0.0825 0.0865 0.0776 0.0767 0.0754 0.0906 0.0882 0.0702 0.0910 2.2791 2.1998 2.0643 5.4266 2.1006 2.1354 3.8328 3.9991 3.9038 3.8856 3.9237 3.9290 3.9349 3.9449 1.0489 1.0094 1.0063 1.0091 1.0130 0.9928 0.9982 1.0058 1.0510 1.0086 1.0056 1.0229 1.0102 1.0090 1.0161 1.0050 1.0121 1.0036 1.0055 2.2791 2.1998 2.0643 5.4266 2.1006 2.1354 3.8328 3.9991 3.9038 3.8856 3.9237 3.9290 3.9349 3.9449 1.0489 1.0094 1.0063 1.0091 1.0130 0.9928 0.9982 1.0058 1.0510 1.0086 1.0056 1.0229 1.0102 1.0090 1.0161 1.0050 1.0121 1.0036 1.0055 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0991 0.9481 1.0458 0.9996 1.8359 1.1348 1.2156 0.8637 0.8727 0.9236 0.9689 0.9767 0.9937 0.9818 0.9798 0.9828 0.9803 0.9771 0.9758 0.9776 0.9525 0.9888 0.9752 0.9889 0.9796 0.9869 0.9854 0.9870 0.9914 0.9920 0.9889 0.9870 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.016730671 -2002.881961001099 -4.60475 4.63442 0.02967 4.74811 -5.10044 -0.35232 -0.02154 -0.64433 -0.66587 0.75392 1.91631